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    9    AM02A N-METHYL FORMAMIDE, CIS
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58890 -0.58890 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.225700     1XA   0  0.52740  0.52740 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.116090    0.000000    2.003570     1XA   0 -0.74410 -0.74410 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    1.118150   -0.000436    3.450170     1XA   0 -0.27950 -0.27950 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.928665    0.000122    1.826480     1XA   0  0.14660  0.14660 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.995720    0.000080    1.499760     1XA   0  0.39490  0.39490 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.083456    0.000207    3.798230     1XA   0  0.18100  0.18100 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.612550   -0.890594    3.849240     1XA   0  0.18130  0.18130 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.613560    0.888968    3.849660     1XA   0  0.18130  0.18130 AM02 H9      9
    9    AM02B N-METHYL FORMAMIDE, TRANS
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58920 -0.58920 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.226990     1XA   0  0.51630  0.51630 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.109630    0.000000    2.013670     1XA   0 -0.75170 -0.75170 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.451100    0.001500    1.464810     1XA   0 -0.29010 -0.29010 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.931058   -0.001039    1.821700     1XA   0  0.15520  0.15520 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.981607    0.000016    3.016310     1XA   0  0.38350  0.38350 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.010620   -0.877698    1.794490     1XA   0  0.17150  0.17150 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.351750   -0.022160    0.380578     1XA   0  0.23280  0.23280 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.995430    0.903719    1.756120     1XA   0  0.17170  0.17170 AM02 H9      9
    9    AM02J N-METHYL ACETAMIDE H8-C4-N3-C2 = 60 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58710 -0.58710 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.227930     1XA   0  0.50970  0.50970 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.124980    0.000000    1.985510     1XA   0 -0.75100 -0.75100 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.434260    0.001929    1.360310     1XA   0 -0.27010 -0.27010 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.926515   -0.000327    1.830040     1XA   0  0.15700  0.15700 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.041560    0.002069    2.991920     1XA   0  0.38820  0.38820 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.559040   -0.881065    0.729601     1XA   0  0.19340  0.19340 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.559490    0.888480    0.734646     1XA   0  0.19300  0.19300 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.195730   -0.000546    2.139940     1XA   0  0.16690  0.16690 AM02 H9      9
    9    AM02K N-METHYLAMIDE H8-C4-N3-C2 = 30 DEG 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58720 -0.58720 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.227240     1XA   0  0.51260  0.51260 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.115880    0.000000    2.003740     1XA   0 -0.74920 -0.74920 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.443090   -0.083751    1.425440     1XA   0 -0.28270 -0.28270 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.929198    0.020473    1.824700     1XA   0  0.15610  0.15610 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.002110   -0.095975    3.003470     1XA   0  0.38370  0.38370 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.774320   -1.120350    1.308820     1XA   0  0.17420  0.17420 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.409020    0.382214    0.441542     1XA   0  0.22170  0.22170 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.152760    0.451883    2.057700     1XA   0  0.17070  0.17070 AM02 H9      9
    9    AM02L N-METHYLACETAMIDE H8-C4-N3-C2 0 DEG 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58930 -0.58930 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.227150     1XA   0  0.51630  0.51630 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.109760    0.000000    2.013530     1XA   0 -0.75160 -0.75160 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.450990    0.000083    1.464250     1XA   0 -0.29020 -0.29020 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.930965    0.000146    1.821870     1XA   0  0.15520  0.15520 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.981896    0.000007    3.016210     1XA   0  0.38350  0.38350 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.003150   -0.890792    1.774590     1XA   0  0.17160  0.17160 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.350990    0.000139    0.379856     1XA   0  0.23290  0.23290 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.002930    0.891088    1.774640     1XA   0  0.17160  0.17160 AM02 H9      9
    9    AM02S N-METHYL FORMAMIDE, ~ANTI TS HNCO = 115
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.45420 -0.45420 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.212810     1XA   0  0.45200  0.45200 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.192670    0.000000    2.009510     1XA   0 -0.69460 -0.69460 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    1.119610   -1.079910    3.008290     1XA   0 -0.33670 -0.33670 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.953813   -0.059679    1.783040     1XA   0  0.14290  0.14290 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.218030    0.884647    2.522540     1XA   0  0.35430  0.35430 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.187291   -1.089420    3.593970     1XA   0  0.14910  0.14910 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.216990   -2.039340    2.497460     1XA   0  0.19550  0.19550 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.961120   -0.973554    3.693930     1XA   0  0.19170  0.19170 AM02 H9      9
    9    AM02T N-METHYL FORMAMIDE, ~ANTI TS HNCO = 120
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.45210 -0.45210 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.212750     1XA   0  0.45000  0.45000 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.193440    0.000000    2.008320     1XA   0 -0.69460 -0.69460 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    1.176920   -1.156250    2.920560     1XA   0 -0.33570 -0.33570 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.954910   -0.044952    1.782100     1XA   0  0.14330  0.14330 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.175640    0.845830    2.583360     1XA   0  0.35200  0.35200 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.250789   -1.253910    3.507920     1XA   0  0.14860  0.14860 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.312990   -2.066870    2.335020     1XA   0  0.19670  0.19670 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.018140   -1.065570    3.608590     1XA   0  0.19180  0.19180 AM02 H9      9
    9    AM02U N-METHYL FORMAMIDE, ~ANTI TS HNCO = 125
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.45160 -0.45160 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.212950     1XA   0  0.44930  0.44930 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.193850    0.000000    2.005920     1XA   0 -0.69610 -0.69610 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    1.253210   -1.227310    2.817150     1XA   0 -0.33340 -0.33340 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.955897   -0.027103    1.781340     1XA   0  0.14380  0.14380 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.138880    0.799289    2.641290     1XA   0  0.35020  0.35020 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.345325   -1.422010    3.408690     1XA   0  0.14830  0.14830 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.423350   -2.076350    2.153250     1XA   0  0.19780  0.19780 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.102400   -1.151200    3.497210     1XA   0  0.19170  0.19170 AM02 H9      9
    9    AM02V N-METHYL FORMAMIDE, ~ANTI TS HNCO = 130
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.45350 -0.45350 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.213560     1XA   0  0.45070  0.45070 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.192960    0.000000    2.001930     1XA   0 -0.70140 -0.70140 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    1.366360   -1.289950    2.685780     1XA   0 -0.32780 -0.32780 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.956687    0.001014    1.780100     1XA   0  0.14430  0.14430 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.110040    0.744686    2.696120     1XA   0  0.34960  0.34960 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.501424   -1.601500    3.290950     1XA   0  0.14820  0.14820 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.559650   -2.057150    1.934420     1XA   0  0.19890  0.19890 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.239640   -1.222080    3.335700     1XA   0  0.19100  0.19100 AM02 H9      9
    9    AM02W N-METHYL FORMAMIDE, ~SYN TS HNCO = 55
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47440 -0.47440 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.218140     1XA   0  0.43750  0.43750 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.176970    0.000000    2.041210     1XA   0 -0.72260 -0.72260 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    1.955100   -1.235060    1.844120     1XA   0 -0.31780 -0.31780 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.939421   -0.042631    1.792720     1XA   0  0.17430  0.17430 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.741880    0.800846    1.751990     1XA   0  0.36260  0.36260 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.858250   -1.174110    2.452910     1XA   0  0.18310  0.18310 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.364760   -2.082330    2.200020     1XA   0  0.17780  0.17780 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.230670   -1.413620    0.798028     1XA   0  0.17950  0.17950 AM02 H9      9
    9    AM02X N-METHYL FORMAMIDE, ~SYN TS HNCO = 60
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47410 -0.47410 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.217730     1XA   0  0.43620  0.43620 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.178690    0.000000    2.044170     1XA   0 -0.72150 -0.72150 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.040530   -1.153870    1.720690     1XA   0 -0.32010 -0.32010 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.939940   -0.013676    1.792640     1XA   0  0.17620  0.17620 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.696520    0.849825    1.808020     1XA   0  0.36230  0.36230 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.949420   -1.080570    2.319440     1XA   0  0.18120  0.18120 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.520250   -2.070290    2.006900     1XA   0  0.17800  0.17800 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.305290   -1.216800    0.659247     1XA   0  0.18170  0.18170 AM02 H9      9
    9    AM02Y N-METHYL FORMAMIDE, ~SYN TS HNCO = 65  
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47550 -0.47550 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.217730     1XA   0  0.43630  0.43630 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.176700    0.000000    2.047610     1XA   0 -0.72110 -0.72110 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.111250   -1.063860    1.625390     1XA   0 -0.32120 -0.32120 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.940305    0.011956    1.792010     1XA   0  0.17750  0.17750 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.648610    0.891005    1.872010     1XA   0  0.36280  0.36280 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.016060   -0.981059    2.228820     1XA   0  0.17960  0.17960 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.653270   -2.032840    1.832580     1XA   0  0.17840  0.17840 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.374200   -1.019720    0.563223     1XA   0  0.18320  0.18320 AM02 H9      9
    9    AM02Z -METHYL FORMAMIDE, ~SYN TS HNCO = 70
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47800 -0.47800 AM02 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.217830     1XA   0  0.43720  0.43720 AM02 C2      2
  25     2 1     4 1     6 1     0 0     0 0     0 0    1.174060    0.000000    2.049960     1XA   0 -0.72110 -0.72110 AM02 N3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.172560   -0.968291    1.546850     1XA   0 -0.32150 -0.32150 AM02 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.939770    0.034427    1.792470     1XA   0  0.17850  0.17850 AM02 H5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.599440    0.924662    1.938940     1XA   0  0.36340  0.36340 AM02 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.068800   -0.880589    2.162510     1XA   0  0.17820  0.17820 AM02 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.772970   -1.976420    1.670050     1XA   0  0.17910  0.17910 AM02 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.435210   -0.821904    0.494193     1XA   0  0.18410  0.18410 AM02 H9      9
   12    AM04A TRANS-N-METHYL ACETAMIDE
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.57820 -0.57820 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.000000    0.000000    1.513990     1XA   0  0.75350  0.75350 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.044920    0.000000    2.165970     1XA   0 -0.63040 -0.63040 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.237920   -0.033886    2.090250     1XA   0 -0.78830 -0.78830 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -1.417720   -0.100691    3.525700     1XA   0 -0.28790 -0.28790 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.052630   -0.052140    1.493700     1XA   0  0.38160  0.38160 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.943204    0.345914   -0.429793     1XA   0  0.16550  0.16550 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.811700    0.641542   -0.343768     1XA   0  0.21260  0.21260 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.197887   -1.013880   -0.357972     1XA   0  0.20420  0.20420 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.429486   -0.007127    3.973730     1XA   0  0.23400  0.23400 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.053840    0.715815    3.877210     1XA   0  0.16690  0.16690 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.859350   -1.054550    3.829010     1XA   0  0.16660  0.16660 TNMA H12    12
   12    AM04B CIS-N-METHYL ACETAMIDE 
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.59640 -0.59640 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.000000    0.000000    1.512780     1XA   0  0.74500  0.74500 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.036460    0.000000    2.177360     1XA   0 -0.62070 -0.62070 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.231170   -0.036232    2.113870     1XA   0 -0.77330 -0.77330 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -2.507270    0.190647    1.464630     1XA   0 -0.28000 -0.28000 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.182480    0.056320    3.121980     1XA   0  0.39080  0.39080 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.534857    0.865802   -0.400835     1XA   0  0.18580  0.18580 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.036730    0.030675   -0.331477     1XA   0  0.21970  0.21970 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.478571   -0.901405   -0.393566     1XA   0  0.19180  0.19180 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.613560   -0.454590    0.590772     1XA   0  0.18050  0.18050 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -3.300920   -0.068613    2.166680     1XA   0  0.18740  0.18740 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.649970    1.231690    1.150800     1XA   0  0.16940  0.16940 TNMA H12    12
   12    AM04J T-NMA H8-C1-C2=O3 = 0 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58790 -0.58790 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.000000    0.000000    1.515120     1XA   0  0.74750  0.74750 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.035510    0.000000    2.181600     1XA   0 -0.62680 -0.62680 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.246470    0.000232    2.076360     1XA   0 -0.78330 -0.78330 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -1.450290   -0.000911    3.510020     1XA   0 -0.28580 -0.28580 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.052680   -0.000949    1.467120     1XA   0  0.38030  0.38030 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.510204    0.885527   -0.389853     1XA   0  0.18640  0.18640 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.033230    0.000000   -0.343636     1XA   0  0.21810  0.21810 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.510203   -0.885519   -0.389861     1XA   0  0.18630  0.18630 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.463209    0.002691    3.970080     1XA   0  0.23330  0.23330 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.000510    0.887681    3.832080     1XA   0  0.16600  0.16600 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.993780   -0.893700    3.832040     1XA   0  0.16600  0.16600 TNMA H12    12
   12    AM04K T-NMA H8-C1-C2=O3 = 30 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58130 -0.58130 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.000000    0.000000    1.514150     1XA   0  0.75160  0.75160 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.041790    0.000000    2.171030     1XA   0 -0.62910 -0.62910 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.240550    0.032697    2.085790     1XA   0 -0.78640 -0.78640 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -1.425610    0.118297    3.519610     1XA   0 -0.28690 -0.28690 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.052040    0.065942    1.485180     1XA   0  0.38120  0.38120 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.040316    1.030650   -0.363761     1XA   0  0.20120  0.20120 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.895601   -0.517076   -0.343532     1XA   0  0.21440  0.21440 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.885080   -0.482918   -0.421695     1XA   0  0.16920  0.16920 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.818800    1.095260    3.816900     1XA   0  0.16630  0.16630 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.105930   -0.662311    3.869190     1XA   0  0.16680  0.16680 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.446891   -0.023780    3.975570     1XA   0  0.23300  0.23300 TNMA H12    12
   12    AM04L T-NMA H8-C1-C2=O3 = 60 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.57510 -0.57510 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.000000    0.000000    1.513910     1XA   0  0.75680  0.75680 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.048810    0.000000    2.159690     1XA   0 -0.63230 -0.63230 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.234860   -0.003931    2.096640     1XA   0 -0.79100 -0.79100 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -1.407400   -0.010283    3.534540     1XA   0 -0.28910 -0.28910 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.053450   -0.005178    1.505540     1XA   0  0.38220  0.38220 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.568964    0.864652   -0.346962     1XA   0  0.20910  0.20910 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517467   -0.896279   -0.348179     1XA   0  0.20850  0.20850 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.999722    0.029029   -0.439498     1XA   0  0.16230  0.16230 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.955690    0.874561    3.869500     1XA   0  0.16700  0.16700 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.939330   -0.907056    3.864330     1XA   0  0.16690  0.16690 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.410479   -0.002631    3.973000     1XA   0  0.23480  0.23480 TNMA H12    12
   12    AM04M CIS-NMA H8-C1-C2=O3 = 0 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.59650 -0.59650 TNMA C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.000000    0.000000    1.512690     1XA   0  0.74490  0.74490 TNMA C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.036860    0.000000    2.176890     1XA   0 -0.62060 -0.62060 TNMA O3      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.230960    0.030684    2.114500     1XA   0 -0.77280 -0.77280 TNMA N4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0   -2.505350   -0.208941    1.466540     1XA   0 -0.28020 -0.28020 TNMA C5      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.180770   -0.065970    3.122310     1XA   0  0.39070  0.39070 TNMA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.505531    0.885697   -0.395317     1XA   0  0.19100  0.19100 TNMA H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.036900    0.000000   -0.331934     1XA   0  0.21990  0.21990 TNMA H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.509341   -0.882180   -0.398523     1XA   0  0.18650  0.18650 TNMA H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.638860   -1.251870    1.154730     1XA   0  0.16930  0.16930 TNMA H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -3.300780    0.043957    2.168930     1XA   0  0.18750  0.18750 TNMA H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.618360    0.433628    0.591801     1XA   0  0.18050  0.18050 TNMA H12    12
    8    AM06A UREA, PUCKERED 
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.89670 -0.89670 AM06 N1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.389570     1XA   0  0.88020  0.88020 AM06 C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.021670    0.000000    2.065200     1XA   0 -0.61870 -0.61870 AM06 O3      3
  25     2 1     8 1     7 1     0 0     0 0     0 0   -1.278800   -0.001154    1.933090     1XA   0 -0.89660 -0.89660 AM06 N4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.913983   -0.217667   -0.377937     1XA   0  0.38990  0.38990 AM06 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.752172   -0.510741   -0.446431     1XA   0  0.37600  0.37600 AM06 H6      6
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.269760    0.217910    2.921790     1XA   0  0.38990  0.38990 AM06 H7      7
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.984530    0.507827    1.414610     1XA   0  0.37600  0.37600 AM06 H8      8
    8    AM06T UREA, PLANAR
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.94370 -0.94370 AM06 N1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.373800     1XA   0  0.96410  0.96410 AM06 C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.032730    0.000000    2.037900     1XA   0 -0.65170 -0.65170 AM06 O3      3
  25     2 1     8 1     7 1     0 0     0 0     0 0   -1.250090    0.000000    1.943520     1XA   0 -0.94370 -0.94370 AM06 N4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.898286    0.000000   -0.455293     1XA   0  0.40450  0.40450 AM06 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.832571    0.000000   -0.565942     1XA   0  0.38310  0.38310 AM06 H6      6
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.291910    0.000000    2.949730     1XA   0  0.40450  0.40450 AM06 H7      7
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.110320    0.000000    1.420580     1XA   0  0.38310  0.38310 AM06 H8      8
    8    AM07A N-FORMYL FORMAMIDE (CIS,CIS)
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.53440 -0.53440 AM07 O1      1
   2     1 2     6 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.217710     1XA   0  0.53040  0.53040 AM07 C2      2
  25     2 1     8 1     4 1     0 0     0 0     0 0    1.152840    0.000000    1.987290     1XA   0 -0.78370 -0.78370 AM07 N3      3
   2     3 1     7 1     5 2     0 0     0 0     0 0    1.177560    0.000000    3.373180     1XA   0  0.53040  0.53040 AM07 C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    2.202270    0.000000    4.031060     1XA   0 -0.53440 -0.53440 AM07 O5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.919485    0.000000    1.827030     1XA   0  0.18020  0.18020 AM07 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.168067    0.000000    3.817740     1XA   0  0.18020  0.18020 AM07 H7      7
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.046600    0.000000    1.499140     1XA   0  0.43150  0.43150 AM07 H8      8
    8    AM07B N-FORMYL FORMAMIDE (CIS, TRANS)
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.54090 -0.54090 AM07 O1      1
   2     1 2     3 1     6 1     0 0     0 0     0 0    0.000000    0.000000    1.219070     1XA   0  0.52760  0.52760 AM07 C2      2
  25     2 1     4 1     8 1     0 0     0 0     0 0    1.175470    0.000000    1.965960     1XA   0 -0.79910 -0.79910 AM07 N3      3
   2     3 1     5 2     7 1     0 0     0 0     0 0    1.215330    0.000540    3.351710     1XA   0  0.51530  0.51530 AM07 C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    0.229327    0.001304    4.069400     1XA   0 -0.53730 -0.53730 AM07 O5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.901461   -0.000387    1.843890     1XA   0  0.22630  0.22630 AM07 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.246620    0.000139    3.741250     1XA   0  0.19110  0.19110 AM07 H7      7
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.042220    0.000216    1.436040     1XA   0  0.41700  0.41700 AM07 H8      8
   13    AM09A GLYCINE DIPEPTIDE ANALOG, C7  
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.61360 -0.61360 AM09 O1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.233790     1XA   0  0.52270  0.52270 AM09 C2      2
  25     2 1     9 1     4 1     0 0     0 0     0 0    1.116930    0.000000    1.997410     1XA   0 -0.75380 -0.75380 AM09 N1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.448700    0.017624    1.409040     1XA   0 -0.22760 -0.22760 AM09 C4      4
   2     4 1     7 1     6 2     0 0     0 0     0 0    2.910230   -1.379430    0.996770     1XA   0  0.74170  0.74170 AM09 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.763770   -1.995450    1.633020     1XA   0 -0.62040 -0.62040 AM09 O2      6
  25     5 1    11 1    10 1     0 0     0 0     0 0    2.296470   -1.848410   -0.121617     1XA   0 -0.93570 -0.93570 AM09 N2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.931141    0.013658    1.823560     1XA   0  0.18230  0.18230 AM09 H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.023570   -0.091987    3.000830     1XA   0  0.40560  0.40560 AM09 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.492210   -1.358500   -0.500474     1XA   0  0.44890  0.44890 AM09 H3     10
  43     7 1     0 0     0 0     0 0     0 0     0 0    2.460480   -2.813180   -0.377113     1XA   0  0.39260  0.39260 AM09 H4     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.428080    0.688586    0.545342     1XA   0  0.23100  0.23100 AM09 H5     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.156580    0.395370    2.147030     1XA   0  0.22630  0.22630 AM09 H6     13
   13    AM09B GLYCINE DIPEPTIDE ANALOG, C5 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.59860 -0.59860 AM09 O1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.230050     1XA   0  0.51940  0.51940 AM09 C2      2
  25     2 1     9 1     4 1     0 0     0 0     0 0    1.123270    0.000000    1.984030     1XA   0 -0.78360 -0.78360 AM09 N1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.421850   -0.006480    1.367230     1XA   0 -0.17340 -0.17340 AM09 C4      4
   2     4 1     7 1     6 2     0 0     0 0     0 0    3.473340   -0.049746    2.465240     1XA   0  0.75310  0.75310 AM09 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.173690   -0.058676    3.658990     1XA   0 -0.63070 -0.63070 AM09 O2      6
  25     5 1    11 1    10 1     0 0     0 0     0 0    4.757350   -0.053940    2.022150     1XA   0 -0.92640 -0.92640 AM09 N2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.924974    0.000180    1.832250     1XA   0  0.16880  0.16880 AM09 H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.105950   -0.006279    2.998680     1XA   0  0.43240  0.43240 AM09 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    4.991070   -0.144266    1.044430     1XA   0  0.39990  0.39990 AM09 H3     10
  43     7 1     0 0     0 0     0 0     0 0     0 0    5.496300   -0.142334    2.706150     1XA   0  0.40760  0.40760 AM09 H4     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.531580   -0.872690    0.702291     1XA   0  0.21380  0.21380 AM09 H5     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.565310    0.886046    0.744997     1XA   0  0.21760  0.21760 AM09 H6     13
   16    AM10A ALANINE DIPEPTIDE ANALOG, C7EQ
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.61620 -0.61620 AM10 O1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.234440     1XA   0  0.52580  0.52580 AM10 C2      2
  25     2 1     4 1     9 1     0 0     0 0     0 0    1.114030    0.000000    2.001810     1XA   0 -0.75920 -0.75920 AM10 N1      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.459590    0.028646    1.432190     1XA   0 -0.06800 -0.06800 AM10 C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    2.877160   -1.395540    1.041160     1XA   0  0.76530  0.76530 AM10 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.651910   -2.062160    1.726190     1XA   0 -0.62720 -0.62720 AM10 O2      6
  25     5 1    10 1    11 1     0 0     0 0     0 0    2.314760   -1.826820   -0.119675     1XA   0 -0.93980 -0.93980 AM10 N2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.932906    0.013547    1.822030     1XA   0  0.18100  0.18100 AM10 H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.017560   -0.085532    3.007120     1XA   0  0.40110  0.40110 AM10 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.526340   -1.316110   -0.506965     1XA   0  0.44810  0.44810 AM10 H4     10
  43     7 1     0 0     0 0     0 0     0 0     0 0    2.424250   -2.806730   -0.348425     1XA   0  0.39000  0.39000 AM10 H8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.395640    0.640922    0.526343     1XA   0  0.23210  0.23210 AM10 H3     12
   3     4 1    14 1    15 1    16 1     0 0     0 0    3.432990    0.634855    2.422680     1XA   0 -0.49110 -0.49110 AM10 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.429120    0.690698    1.980090     1XA   0  0.19480  0.19480 AM10 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.112390    1.641010    2.703310     1XA   0  0.17170  0.17170 AM10 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.507720    0.005914    3.312240     1XA   0  0.19160  0.19160 AM10 H7     16
   16    AM10B ALANINE DIPEPTIDE ANALOG, C5
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.60280 -0.60280 AM10 O1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.230910     1XA   0  0.51910  0.51910 AM10 C2      2
  25     2 1     4 1     9 1     0 0     0 0     0 0    1.119050    0.000000    1.993170     1XA   0 -0.78080 -0.78080 AM10 N1      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.431080   -0.068878    1.394760     1XA   0 -0.04030 -0.04030 AM10 C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    3.386040   -0.565229    2.473310     1XA   0  0.76770  0.76770 AM10 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.086720   -0.548784    3.668230     1XA   0 -0.63630 -0.63630 AM10 O2      6
  25     5 1    10 1    11 1     0 0     0 0     0 0    4.607750   -0.958817    2.023930     1XA   0 -0.92040 -0.92040 AM10 N2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.927870    0.004406    1.829160     1XA   0  0.16950  0.16950 AM10 H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.082650   -0.068153    3.005800     1XA   0  0.43040  0.43040 AM10 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    4.782880   -1.132260    1.045050     1XA   0  0.39730  0.39730 AM10 H4     10
  43     7 1     0 0     0 0     0 0     0 0     0 0    5.254240   -1.342510    2.700620     1XA   0  0.40530  0.40530 AM10 H8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.394190   -0.788344    0.566503     1XA   0  0.21570  0.21570 AM10 H3     12
   3     4 1    14 1    15 1    16 1     0 0     0 0    2.876430    1.290710    0.851469     1XA   0 -0.48220 -0.48220 AM10 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.858760    1.227150    0.375453     1XA   0  0.15980  0.15980 AM10 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.146400    1.628640    0.114416     1XA   0  0.21850  0.21850 AM10 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.927550    2.014380    1.668650     1XA   0  0.17950  0.17950 AM10 H7     16
   16    AM10C ALANINE DIPEPTIDE ANALOG, C7AX 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.61940 -0.61940 AM10 O1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.234820     1XA   0  0.52820  0.52820 AM10 C2      2
  25     2 1     4 1     9 1     0 0     0 0     0 0    1.092800    0.000000    2.032230     1XA   0 -0.77110 -0.77110 AM10 N1      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.491490   -0.066258    1.592880     1XA   0 -0.06040 -0.06040 AM10 C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    2.979330    1.252400    0.979416     1XA   0  0.76110  0.76110 AM10 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.896080    1.886560    1.502910     1XA   0 -0.62990 -0.62990 AM10 O2      6
  25     5 1    10 1    11 1     0 0     0 0     0 0    2.373780    1.610500   -0.181281     1XA   0 -0.94630 -0.94630 AM10 N2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.940653   -0.002122    1.811630     1XA   0  0.17960  0.17960 AM10 H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.923497    0.069084    3.028220     1XA   0  0.40220  0.40220 AM10 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.523480    1.143130   -0.483340     1XA   0  0.45990  0.45990 AM10 H4     10
  43     7 1     0 0     0 0     0 0     0 0     0 0    2.616860    2.512990   -0.568333     1XA   0  0.39210  0.39210 AM10 H8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.082930   -0.165658    2.505850     1XA   0  0.22700  0.22700 AM10 H3     12
   3     4 1    14 1    15 1    16 1     0 0     0 0    2.756050   -1.266670    0.688525     1XA   0 -0.49600 -0.49600 AM10 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.814050   -1.283860    0.414277     1XA   0  0.18570  0.18570 AM10 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.516270   -2.191250    1.219770     1XA   0  0.17320  0.17320 AM10 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.154800   -1.216940   -0.218072     1XA   0  0.21410  0.21410 AM10 H7     16
   16    AM10D ALANINE DIPEPTIDE ANALOG, ALPHA'
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.57270 -0.57270 AM10 O1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.226200     1XA   0  0.51550  0.51550 AM10 C2      2
  25     2 1     4 1     9 1     0 0     0 0     0 0    1.121150    0.000000    2.009380     1XA   0 -0.79390 -0.79390 AM10 N1      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.437150   -0.245517    1.420940     1XA   0 -0.03380 -0.03380 AM10 C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    3.456790   -0.486559    2.522000     1XA   0  0.72520  0.72520 AM10 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    4.373020   -1.291600    2.399520     1XA   0 -0.60020 -0.60020 AM10 O2      6
  25     5 1    10 1    11 1     0 0     0 0     0 0    3.268550    0.266793    3.659450     1XA   0 -0.91570 -0.91570 AM10 N2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.930393    0.027273    1.821920     1XA   0  0.17080  0.17080 AM10 H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.991707   -0.281784    2.975830     1XA   0  0.39930  0.39930 AM10 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    2.746340    1.131590    3.593940     1XA   0  0.39440  0.39440 AM10 H4     10
  43     7 1     0 0     0 0     0 0     0 0     0 0    4.044150    0.260321    4.312170     1XA   0  0.39950  0.39950 AM10 H8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.414460   -1.154280    0.809653     1XA   0  0.23610  0.23610 AM10 H3     12
   3     4 1    14 1    15 1    16 1     0 0     0 0    2.894950    0.928454    0.554551     1XA   0 -0.50080 -0.50080 AM10 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.893030    0.721594    0.159638     1XA   0  0.19010  0.19010 AM10 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.200270    1.063860   -0.273616     1XA   0  0.23440  0.23440 AM10 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.929160    1.848450    1.144570     1XA   0  0.15190  0.15190 AM10 H7     16
   16    AM10E ALANINE DIPEPTIDE ANALOG, BETA-2  
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.57120 -0.57120 AM10 O1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.225490     1XA   0  0.51310  0.51310 AM10 C2      2
  25     2 1     4 1     9 1     0 0     0 0     0 0    1.123650    0.000000    2.008380     1XA   0 -0.79100 -0.79100 AM10 N1      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.440450    0.251765    1.440460     1XA   0 -0.07660 -0.07660 AM10 C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    3.490090   -0.708561    2.000260     1XA   0  0.75950  0.75950 AM10 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    4.687190   -0.431620    1.985560     1XA   0 -0.62060 -0.62060 AM10 O2      6
  25     5 1    10 1    11 1     0 0     0 0     0 0    3.000080   -1.876960    2.506940     1XA   0 -0.91520 -0.91520 AM10 N2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.928799   -0.035964    1.822150     1XA   0  0.17020  0.17020 AM10 H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.997281    0.187012    2.997910     1XA   0  0.39100  0.39100 AM10 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    2.044740   -2.146410    2.321990     1XA   0  0.40320  0.40320 AM10 H4     10
  43     7 1     0 0     0 0     0 0     0 0     0 0    3.676650   -2.600490    2.712900     1XA   0  0.39840  0.39840 AM10 H8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.338540    0.027111    0.372468     1XA   0  0.26460  0.26460 AM10 H3     12
   3     4 1    14 1    15 1    16 1     0 0     0 0    2.877040    1.699900    1.609820     1XA   0 -0.47580 -0.47580 AM10 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.868390    1.842260    1.178980     1XA   0  0.21320  0.21320 AM10 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.163470    2.361000    1.113010     1XA   0  0.17870  0.17870 AM10 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.928690    1.963710    2.670300     1XA   0  0.15870  0.15870 AM10 H7     16
   16    AM10F ALANINE DIPEPTIDE ANALOG, ALPHA-L
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.56490 -0.56490 AM10 O1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.226270     1XA   0  0.49660  0.49660 AM10 C2      2
  25     2 1     4 1     9 1     0 0     0 0     0 0    1.131330    0.000000    1.994730     1XA   0 -0.78510 -0.78510 AM10 N1      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.434650   -0.308806    1.404230     1XA   0 -0.05340 -0.05340 AM10 C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    2.820250    0.714530    0.328989     1XA   0  0.77540  0.77540 AM10 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.528300    0.402085   -0.622393     1XA   0 -0.61690 -0.61690 AM10 O2      6
  25     5 1    10 1    11 1     0 0     0 0     0 0    2.454000    2.005200    0.599740     1XA   0 -0.90120 -0.90120 AM10 N2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.926852    0.046827    1.826470     1XA   0  0.17300  0.17300 AM10 H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.007930   -0.186485    2.983720     1XA   0  0.39110  0.39110 AM10 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.650600    2.159640    1.192260     1XA   0  0.39470  0.39470 AM10 H4     10
  43     7 1     0 0     0 0     0 0     0 0     0 0    2.578880    2.652270   -0.169241     1XA   0  0.39300  0.39300 AM10 H8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.165810   -0.173255    2.211100     1XA   0  0.21380  0.21380 AM10 H3     12
   3     4 1    14 1    15 1    16 1     0 0     0 0    2.522240   -1.729800    0.867545     1XA   0 -0.48270 -0.48270 AM10 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.518440   -1.909950    0.462996     1XA   0  0.20410  0.20410 AM10 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.321950   -2.445950    1.668960     1XA   0  0.14940  0.14940 AM10 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.795210   -1.867470    0.066790     1XA   0  0.21310  0.21310 AM10 H7     16
   12    AM12A N-ETHYLFORMAMIDE, C-C-N-C GAUCHE
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.59100 -0.59100 AM12 O1      1
   2     1 2     3 1     6 1     0 0     0 0     0 0    0.000000    0.000000    1.228380     1XA   0  0.51310  0.51310 AM12 C2      2
  25     2 1     4 1     7 1     0 0     0 0     0 0    1.120250    0.000000    1.997780     1XA   0 -0.75330 -0.75330 AM12 N3      3
   3     3 1     5 1     8 1     9 1     0 0     0 0    2.442390    0.103441    1.399690     1XA   0 -0.11680 -0.11680 AM12 C4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0    2.806980    1.533090    1.023100     1XA   0 -0.48240 -0.48240 AM12 C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.929580   -0.021355    1.825750     1XA   0  0.15840  0.15840 AM12 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.015480    0.112882    2.997480     1XA   0  0.38270  0.38270 AM12 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.439980   -0.530615    0.510708     1XA   0  0.21110  0.21110 AM12 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.162500   -0.314860    2.108280     1XA   0  0.16920  0.16920 AM12 H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.804160    1.570600    0.575073     1XA   0  0.16190  0.16190 AM12 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.800650    2.182260    1.902630     1XA   0  0.15060  0.15060 AM12 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.086430    1.915700    0.298194     1XA   0  0.19660  0.19660 AM12 H12    12
   12    AM12J N-ETHYLFORMAMIDE, CCNC = 180
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58990 -0.58990 AM12 O1      1
   2     1 2     3 1     6 1     0 0     0 0     0 0    0.000000    0.000000    1.228400     1XA   0  0.51600  0.51600 AM12 C2      2
  25     2 1     4 1     7 1     0 0     0 0     0 0    1.123960    0.000000    1.987390     1XA   0 -0.76790 -0.76790 AM12 N3      3
   3     3 1     5 1     8 1     9 1     0 0     0 0    2.444070   -0.000665    1.376350     1XA   0 -0.07510 -0.07510 AM12 C4      4
   3     4 1    10 1    11 1    12 1     0 0     0 0    3.520370   -0.000513    2.447030     1XA   0 -0.51860 -0.51860 AM12 C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.927780    0.000005    1.829290     1XA   0  0.15700  0.15700 AM12 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.040510   -0.000767    2.995420     1XA   0  0.38490  0.38490 AM12 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.537300    0.877495    0.729503     1XA   0  0.18840  0.18840 AM12 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.536910   -0.879315    0.730041     1XA   0  0.18830  0.18830 AM12 H9      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.511220   -0.000943    1.987480     1XA   0  0.18270  0.18270 AM12 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.443110   -0.888357    3.080770     1XA   0  0.16700  0.16700 AM12 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.443430    0.887816    3.080100     1XA   0  0.16700  0.16700 AM12 H12    12
   13    AM13A N-OH,N-methylacetamide, ONC=O TRANS
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.28300 -0.28300 AM13 C1      1
  25     1 1     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.453910     1XA   0 -0.34150 -0.34150 AM13 N1      2
   2     2 1     4 1     9 2     0 0     0 0     0 0    1.225800    0.000000    2.118500     1XA   0  0.73860  0.73860 AM13 C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    1.201690   -0.497119    3.540550     1XA   0 -0.56050 -0.56050 AM13 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -0.914700   -0.968645    1.959790     1XA   0 -0.59080 -0.59080 AM13 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.250080   -0.989683   -0.395261     1XA   0  0.17710  0.17710 AM13 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.990812    0.293601   -0.348571     1XA   0  0.17220  0.17220 AM13 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.742008    0.725160   -0.327984     1XA   0  0.22020  0.22020 AM13 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.228920    0.447569    1.569150     1XA   0 -0.59970 -0.59970 AM13 O2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.168510   -0.269079    3.987760     1XA   0  0.20850  0.20850 AM13 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.402940   -0.021562    4.113350     1XA   0  0.18440  0.18440 AM13 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.025250   -1.574510    3.563390     1XA   0  0.21060  0.21060 AM13 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.660520   -0.425270    2.275190     1XA   0  0.46390  0.46390 AM13 H9     13
   13    AM13B N-OH,N-methylacetamide, ONC=O cis
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.28570 -0.28570 AM13 C1      1
  25     1 1     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.446740     1XA   0 -0.30430 -0.30430 AM13 N1      2
   2     2 1     4 1     9 2     0 0     0 0     0 0    1.106870    0.000000    2.248530     1XA   0  0.74450  0.74450 AM13 C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    2.330170   -0.712228    1.732640     1XA   0 -0.59520 -0.59520 AM13 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -1.036630    0.842601    1.918740     1XA   0 -0.60800 -0.60800 AM13 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.734825   -0.720248   -0.356427     1XA   0  0.17970  0.17970 AM13 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.990811   -0.306272   -0.336648     1XA   0  0.21000  0.21000 AM13 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.222467    0.996814   -0.395282     1XA   0  0.18260  0.18260 AM13 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.046260    0.522000    3.372330     1XA   0 -0.65460 -0.65460 AM13 O2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.011080   -0.840618    2.573240     1XA   0  0.22840  0.22840 AM13 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.084140   -1.689190    1.311450     1XA   0  0.20230  0.20230 AM13 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.830020   -0.118503    0.961706     1XA   0  0.20150  0.20150 AM13 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -0.674782    1.082590    2.808620     1XA   0  0.49870  0.49870 AM13 H9     13
   16    AM14A N-OH,N-Etacetamide, ONC=O t, CCNO g 
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.11370 -0.11370 AM14 C1      1
  25     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.459470     1XA   0 -0.35540 -0.35540 AM14 N1      2
   2     2 1     9 2     4 1     0 0     0 0     0 0    1.220620    0.000000    2.135590     1XA   0  0.74560  0.74560 AM14 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.186790   -0.514118    3.551810     1XA   0 -0.56000 -0.56000 AM14 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -0.924558   -0.959658    1.967620     1XA   0 -0.59250 -0.59250 AM14 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.186827   -1.019080   -0.361639     1XA   0  0.17430  0.17430 AM14 H1      6
   3     1 1    16 1    15 1    14 1     0 0     0 0   -1.309870    0.537468   -0.545239     1XA   0 -0.49840 -0.49840 AM14 C2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.843692    0.625712   -0.292115     1XA   0  0.22430  0.22430 AM14 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.227950    0.460802    1.604730     1XA   0 -0.60110 -0.60110 AM14 O2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.153710   -0.298147    4.004850     1XA   0  0.20820  0.20820 AM14 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.390077   -0.038738    4.127690     1XA   0  0.18370  0.18370 AM14 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.001420   -1.590150    3.561850     1XA   0  0.21030  0.21030 AM14 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.658730   -0.408657    2.296320     1XA   0  0.46490  0.46490 AM14 H9     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.487080    1.552770   -0.182024     1XA   0  0.17030  0.17030 AM14 H2     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.281960    0.561272   -1.637730     1XA   0  0.17250  0.17250 AM14 H4     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.146180   -0.097298   -0.244981     1XA   0  0.16700  0.16700 AM14 H5     16
   16    AM14B N-OH,N-Etacetamide, ONC=O t, CCNO t
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.12040 -0.12040 AM14 C1      1
  25     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.468190     1XA   0 -0.34870 -0.34870 AM14 N1      2
   2     2 1     9 2     4 1     0 0     0 0     0 0    1.230180    0.000000    2.114620     1XA   0  0.73790  0.73790 AM14 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.229760   -0.445590    3.553100     1XA   0 -0.55960 -0.55960 AM14 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -0.924180   -0.935757    2.020800     1XA   0 -0.58630 -0.58630 AM14 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.946667   -0.457770   -0.291567     1XA   0  0.18590  0.18590 AM14 H1      6
   3     1 1    16 1    15 1    14 1     0 0     0 0    0.120992    1.410050   -0.554170     1XA   0 -0.48700 -0.48700 AM14 C2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.818646   -0.629315   -0.367464     1XA   0  0.19010  0.19010 AM14 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.230660    0.400219    1.522170     1XA   0 -0.60260 -0.60260 AM14 O2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.211700   -0.224721    3.970210     1XA   0  0.20790  0.20790 AM14 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.455394    0.068786    4.126210     1XA   0  0.18380  0.18380 AM14 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.029780   -1.517170    3.618690     1XA   0  0.21070  0.21070 AM14 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.651150   -0.366790    2.335220     1XA   0  0.46350  0.46350 AM14 H9     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.073190    1.848830   -0.256835     1XA   0  0.20910  0.20910 AM14 H2     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.072286    1.387680   -1.646890     1XA   0  0.15970  0.15970 AM14 H4     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.692354    2.038320   -0.183374     1XA   0  0.15590  0.15590 AM14 H5     16
   16    AM14C N-OH,N-Etacetamide, ONC=O c, CCNO g
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.12020 -0.12020 AM14 C1      1
  25     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.452360     1XA   0 -0.31670 -0.31670 AM14 N1      2
   2     2 1     9 2     4 1     0 0     0 0     0 0    1.093380    0.000000    2.271490     1XA   0  0.75210  0.75210 AM14 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    2.334700   -0.695017    1.775100     1XA   0 -0.59490 -0.59490 AM14 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -1.058420    0.811120    1.933260     1XA   0 -0.61130 -0.61130 AM14 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.885179   -0.549804   -0.324110     1XA   0  0.17770  0.17770 AM14 H1      6
   3     1 1    16 1    15 1    14 1     0 0     0 0   -1.262560   -0.648247   -0.542346     1XA   0 -0.48320 -0.48320 AM14 C2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.087402    1.035940   -0.350917     1XA   0  0.18440  0.18440 AM14 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.009080    0.511122    3.399940     1XA   0 -0.65910 -0.65910 AM14 O2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.982380   -0.855245    2.636420     1XA   0  0.22820  0.22820 AM14 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.106060   -1.654930    1.307960     1XA   0  0.20080  0.20080 AM14 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.865260   -0.072254    1.048990     1XA   0  0.20200  0.20200 AM14 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -0.697645    1.053150    2.824180     1XA   0  0.50060  0.50060 AM14 H9     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.144060   -0.103124   -0.204201     1XA   0  0.20410  0.20410 AM14 H2     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.245330   -0.643520   -1.635610     1XA   0  0.16340  0.16340 AM14 H4     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.336580   -1.681180   -0.195632     1XA   0  0.17210  0.17210 AM14 H5     16
   16    AM14D N-OH,N-Etacetamide, ONC=O c, CCNO g
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.13180 -0.13180 AM14 C1      1
  25     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.452760     1XA   0 -0.30670 -0.30670 AM14 N1      2
   2     2 1     9 2     4 1     0 0     0 0     0 0    1.109390    0.000000    2.250580     1XA   0  0.74320  0.74320 AM14 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    2.324870    0.726656    1.734740     1XA   0 -0.59430 -0.59430 AM14 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -1.040360   -0.832022    1.938570     1XA   0 -0.61000 -0.61000 AM14 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.695024    0.778876   -0.320531     1XA   0  0.18030  0.18030 AM14 H1      6
   3     1 1    16 1    15 1    14 1     0 0     0 0    0.354943   -1.355150   -0.596179     1XA   0 -0.49280 -0.49280 AM14 C2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.002350    0.310006   -0.306487     1XA   0  0.20740  0.20740 AM14 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.056660   -0.527289    3.373250     1XA   0 -0.65710 -0.65710 AM14 O2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.026580    0.815306    2.563410     1XA   0  0.22790  0.22790 AM14 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.803320    0.168643    0.924821     1XA   0  0.19970  0.19970 AM14 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.071630    1.722480    1.364660     1XA   0  0.20430  0.20430 AM14 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -0.660533   -1.089730    2.816700     1XA   0  0.49910  0.49910 AM14 H9     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.332746   -2.114410   -0.222660     1XA   0  0.20530  0.20530 AM14 H2     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.283995   -1.321200   -1.686870     1XA   0  0.16810  0.16810 AM14 H4     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.374100   -1.644000   -0.325979     1XA   0  0.15750  0.15750 AM14 H5     16
   16    AM15A N-OH,N-Mepropionamide, ONC=O t CCC=O c 
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.28370 -0.28370 AM15 C1      1
  25     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.454120     1XA   0 -0.35460 -0.35460 AM15 N1      2
   2     2 1     9 2     4 1     0 0     0 0     0 0    1.226240    0.000000    2.118110     1XA   0  0.76430  0.76430 AM15 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.210950   -0.500849    3.544840     1XA   0 -0.40180 -0.40180 AM15 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -0.914536   -0.970660    1.957230     1XA   0 -0.58970 -0.58970 AM15 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.249142   -0.990008   -0.395259     1XA   0  0.17640  0.17640 AM15 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.990816    0.294081   -0.348118     1XA   0  0.17240  0.17240 AM15 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.742578    0.724471   -0.328296     1XA   0  0.22010  0.22010 AM15 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.226480    0.455413    1.568170     1XA   0 -0.60730 -0.60730 AM15 O2      9
   3     4 1    16 1    15 1    14 1     0 0     0 0    2.528770   -0.216077    4.248520     1XA   0 -0.47400 -0.47400 AM15 C2     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.369709   -0.040991    4.073950     1XA   0  0.18210  0.18210 AM15 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.992853   -1.574010    3.526930     1XA   0  0.21060  0.21060 AM15 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.654920   -0.427473    2.285650     1XA   0  0.46390  0.46390 AM15 H9     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.501490   -0.599999    5.271490     1XA   0  0.15940  0.15940 AM15 H4     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.358930   -0.687132    3.720420     1XA   0  0.18520  0.18520 AM15 H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.728330    0.856529    4.284410     1XA   0  0.17650  0.17650 AM15 H6     16
   16    AM15B N-OH,N-Mepropionamide, ONC=O t CCC=O sk
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.28100 -0.28100 AM15 C1      1
  25     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.454200     1XA   0 -0.34710 -0.34710 AM15 N1      2
   2     2 1     9 2     4 1     0 0     0 0     0 0    1.227450    0.000000    2.116930     1XA   0  0.74900  0.74900 AM15 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.210430   -0.432894    3.563070     1XA   0 -0.39650 -0.39650 AM15 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -0.922962   -0.961800    1.959210     1XA   0 -0.59110 -0.59110 AM15 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.255887   -0.988205   -0.395292     1XA   0  0.17720  0.17720 AM15 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.992989    0.287410   -0.347903     1XA   0  0.17060  0.17060 AM15 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.737230    0.729379   -0.328975     1XA   0  0.22000  0.22000 AM15 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.229320    0.436187    1.553190     1XA   0 -0.60480 -0.60480 AM15 O2      9
   3     4 1    16 1    15 1    14 1     0 0     0 0    0.422658    0.537673    4.444960     1XA   0 -0.48740 -0.48740 AM15 C2     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.794953   -1.440030    3.644560     1XA   0  0.20750  0.20750 AM15 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.257870   -0.461451    3.871000     1XA   0  0.20630  0.20630 AM15 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.678750   -0.414329    2.242760     1XA   0  0.46510  0.46510 AM15 H9     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.508143    0.252936    5.496680     1XA   0  0.17760  0.17760 AM15 H4     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.806362    1.555140    4.335810     1XA   0  0.18190  0.18190 AM15 H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.636643    0.540078    4.181960     1XA   0  0.15270  0.15270 AM15 H6     16
   16    AM15C N-OH,N-Mepropionamide, ONC=O c CCC=O c
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.28620 -0.28620 AM15 C1      1
  25     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.447170     1XA   0 -0.31830 -0.31830 AM15 N1      2
   2     2 1     9 2     4 1     0 0     0 0     0 0    1.109620    0.000000    2.246420     1XA   0  0.77190  0.77190 AM15 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    2.335780   -0.720752    1.731470     1XA   0 -0.43300 -0.43300 AM15 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -1.030600    0.854138    1.915100     1XA   0 -0.60880 -0.60880 AM15 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.722838   -0.731783   -0.356928     1XA   0  0.18040  0.18040 AM15 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.996047   -0.290719   -0.335084     1XA   0  0.20950  0.20950 AM15 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.237785    0.992951   -0.396067     1XA   0  0.18190  0.18190 AM15 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.049870    0.524040    3.370120     1XA   0 -0.66210 -0.66210 AM15 O2      9
   3     4 1    16 1    15 1    14 1     0 0     0 0    3.338950   -0.974064    2.848210     1XA   0 -0.47170 -0.47170 AM15 C2     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.035290   -1.663200    1.262190     1XA   0  0.19970  0.19970 AM15 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.792120   -0.111294    0.941108     1XA   0  0.19880  0.19880 AM15 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -0.670309    1.090480    2.806490     1XA   0  0.49850  0.49850 AM15 H9     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.226480   -1.472770    2.451050     1XA   0  0.16370  0.16370 AM15 H4     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.640360   -0.036184    3.315290     1XA   0  0.19350  0.19350 AM15 H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.902590   -1.605730    3.623880     1XA   0  0.18220  0.18220 AM15 H6     16
   16    AM15D N-OH,N-Mepropionamide, ONC=O c CCC=O sk
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.28450 -0.28450 AM15 C1      1
  25     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.446130     1XA   0 -0.30850 -0.30850 AM15 N1      2
   2     2 1     9 2     4 1     0 0     0 0     0 0    1.088780    0.000000    2.270850     1XA   0  0.75000  0.75000 AM15 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    2.317340   -0.743924    1.807590     1XA   0 -0.41780 -0.41780 AM15 C4      4
  16     2 1    13 1     0 0     0 0     0 0     0 0   -1.065150    0.805603    1.916920     1XA   0 -0.60820 -0.60820 AM15 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.746972   -0.705812   -0.358687     1XA   0  0.17860  0.17860 AM15 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.985271   -0.326552   -0.334617     1XA   0  0.20910  0.20910 AM15 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.200444    1.001200   -0.395531     1XA   0  0.18400  0.18400 AM15 H3      8
  15     3 2     0 0     0 0     0 0     0 0     0 0    0.989669    0.499545    3.404650     1XA   0 -0.66300 -0.66300 AM15 O2      9
   3     4 1    16 1    15 1    14 1     0 0     0 0    2.102360   -2.259000    1.827030     1XA   0 -0.49270 -0.49270 AM15 C2     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.628330   -0.408350    0.813210     1XA   0  0.18520  0.18520 AM15 H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.105850   -0.463828    2.509270     1XA   0  0.22180  0.22180 AM15 H8     12
  42     5 1     0 0     0 0     0 0     0 0     0 0   -0.720844    1.037180    2.816740     1XA   0  0.49940  0.49940 AM15 H9     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.029780   -2.781030    1.578590     1XA   0  0.17930  0.17930 AM15 H4     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.785530   -2.578940    2.822460     1XA   0  0.19250  0.19250 AM15 H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.334040   -2.565820    1.113820     1XA   0  0.17460  0.17460 AM15 H6     16
   19    AM16A GLYCINE DIPEPTIDE ANALOG, C7 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.65830 -0.65830 AM16 O1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.239970     1XA   0  0.76490  0.76490 AM16 C2      2
  25     2 1     4 1     9 1     0 0     0 0     0 0    1.152800    0.000000    1.962310     1XA   0 -0.79120 -0.79120 AM16 N1      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.458310   -0.000748    1.315440     1XA   0 -0.22050 -0.22050 AM16 C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    2.894740   -1.407300    0.904860     1XA   0  0.74960  0.74960 AM16 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.760250   -2.028880    1.530280     1XA   0 -0.63950 -0.63950 AM16 O2      6
  25     5 1    10 1    11 1     0 0     0 0     0 0    2.246730   -1.887950   -0.187072     1XA   0 -0.80760 -0.80760 AM16 N2      7
   3     2 1    19 1    18 1    17 1     0 0     0 0   -1.281020    0.069452    2.039530     1XA   0 -0.57270 -0.57270 AM16 C3      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.112930   -0.117879    2.965970     1XA   0  0.40140  0.40140 AM16 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.455080   -1.349470   -0.531286     1XA   0  0.44970  0.44970 AM16 H3     10
   3     7 1    16 1    15 1    14 1     0 0     0 0    2.454160   -3.252840   -0.632733     1XA   0 -0.27550 -0.27550 AM16 C1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.403020    0.660218    0.445612     1XA   0  0.22830  0.22830 AM16 H5     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.199640    0.382235    2.018490     1XA   0  0.22110  0.22110 AM16 H6     13
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.852180   -3.968350   -0.061728     1XA   0  0.16540  0.16540 AM16 H1     14
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.191500   -3.326680   -1.689200     1XA   0  0.17050  0.17050 AM16 H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.506310   -3.504780   -0.498950     1XA   0  0.20820  0.20820 AM16 H7     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.635120    1.103970    2.053210     1XA   0  0.21400  0.21400 AM16 H8     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.035890   -0.539657    1.540980     1XA   0  0.21670  0.21670 AM16 H9     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.158140   -0.272061    3.070220     1XA   0  0.17520  0.17520 AM16 H10    19
   19    AM16B GLYCINE DIPEPTIDE, C5  
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.64030 -0.64030 AM16 O1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.235470     1XA   0  0.76050  0.76050 AM16 C2      2
  25     2 1     4 1     9 1     0 0     0 0     0 0    1.157240    0.000000    1.950590     1XA   0 -0.82470 -0.82470 AM16 N1      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.427800    0.077316    1.279700     1XA   0 -0.16580 -0.16580 AM16 C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    3.516920    0.250820    2.331710     1XA   0  0.76810  0.76810 AM16 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.250010    0.359194    3.533530     1XA   0 -0.65080 -0.65080 AM16 O2      6
  25     5 1    10 1    11 1     0 0     0 0     0 0    4.780190    0.272705    1.833390     1XA   0 -0.80140 -0.80140 AM16 N2      7
   3     2 1    19 1    18 1    17 1     0 0     0 0   -1.272600   -0.057555    2.053130     1XA   0 -0.57270 -0.57270 AM16 C3      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.187330    0.095918    2.959990     1XA   0  0.42930  0.42930 AM16 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    4.907110    0.189480    0.833008     1XA   0  0.39150  0.39150 AM16 H3     10
   3     7 1    16 1    15 1    14 1     0 0     0 0    5.947870    0.453382    2.677530     1XA   0 -0.28980 -0.28980 AM16 C1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.613740   -0.827627    0.686614     1XA   0  0.20790  0.20790 AM16 H5     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.442760    0.920002    0.575574     1XA   0  0.21570  0.21570 AM16 H6     13
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.646050   -0.378437    2.554160     1XA   0  0.17480  0.17480 AM16 H1     14
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.459580    1.391570    2.445630     1XA   0  0.17470  0.17470 AM16 H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.597320    0.480979    3.708300     1XA   0  0.23400  0.23400 AM16 H7     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.130130    0.280867    3.082290     1XA   0  0.17500  0.17500 AM16 H8     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.026610    0.561397    1.564940     1XA   0  0.20890  0.20890 AM16 H9     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.640450   -1.087190    2.070750     1XA   0  0.20510  0.20510 AM16 H10    19
   22    AM17A ALANINE DIPEPTIDE, C7EQ
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.66090 -0.66090 AM17 O1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.240670     1XA   0  0.77090  0.77090 AM17 C2      2
  25     2 1     9 1     4 1     0 0     0 0     0 0    1.149720    0.000000    1.967130     1XA   0 -0.79910 -0.79910 AM17 N1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.470000    0.010194    1.338960     1XA   0 -0.06240 -0.06240 AM17 C4      4
   2     4 1     7 1     6 2     0 0     0 0     0 0    2.866600   -1.421990    0.951228     1XA   0  0.77880  0.77880 AM17 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.661960   -2.088190    1.623110     1XA   0 -0.64780 -0.64780 AM17 O2      6
  25     5 1    11 1    10 1     0 0     0 0     0 0    2.261120   -1.870390   -0.178350     1XA   0 -0.81500 -0.81500 AM17 N2      7
   3     2 1    22 1    21 1    20 1     0 0     0 0   -1.284130    0.066993    2.036300     1XA   0 -0.57220 -0.57220 AM17 C3      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.106200   -0.110291    2.973070     1XA   0  0.39710  0.39710 AM17 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.489680   -1.311200   -0.537316     1XA   0  0.44950  0.44950 AM17 H4     10
   3     7 1    19 1    18 1    17 1     0 0     0 0    2.411200   -3.251830   -0.597688     1XA   0 -0.27650 -0.27650 AM17 C1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.369300    0.611703    0.429271     1XA   0  0.22980  0.22980 AM17 H3     12
   3     4 1    16 1    15 1    14 1     0 0     0 0    3.489990    0.626479    2.278700     1XA   0 -0.48810 -0.48810 AM17 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.466040    0.672950    1.791270     1XA   0  0.19100  0.19100 AM17 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.184000    1.637600    2.559730     1XA   0  0.16900  0.16900 AM17 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.602410    0.008679    3.172550     1XA   0  0.18960  0.18960 AM17 H7     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.756920   -3.926890   -0.034882     1XA   0  0.16530  0.16530 AM17 H1     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.176350   -3.327870   -1.660490     1XA   0  0.17080  0.17080 AM17 H8     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.444530   -3.555050   -0.428721     1XA   0  0.20690  0.20690 AM17 H9     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.655850    1.095280    2.022960     1XA   0  0.21310  0.21310 AM17 H10    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.027770   -0.566438    1.550960     1XA   0  0.21550  0.21550 AM17 H11    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.158730   -0.247376    3.075290     1XA   0  0.17460  0.17460 AM17 H12    22
   22    AM17B ALANINE DIPEPTIDE, C5
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.64610 -0.64610 AM17 O1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.236540     1XA   0  0.76410  0.76410 AM17 C2      2
  25     2 1     9 1     4 1     0 0     0 0     0 0    1.152830    0.000000    1.959550     1XA   0 -0.82490 -0.82490 AM17 N1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.442100   -0.048440    1.309520     1XA   0 -0.03090 -0.03090 AM17 C4      4
   2     4 1     7 1     6 2     0 0     0 0     0 0    3.439290   -0.572793    2.338140     1XA   0  0.78680  0.78680 AM17 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.210970   -0.505300    3.552260     1XA   0 -0.65820 -0.65820 AM17 O2      6
  25     5 1    11 1    10 1     0 0     0 0     0 0    4.595490   -1.058160    1.816080     1XA   0 -0.79900 -0.79900 AM17 N2      7
   3     2 1    22 1    21 1    20 1     0 0     0 0   -1.277330    0.047589    2.047870     1XA   0 -0.57280 -0.57280 AM17 C3      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.167140   -0.059253    2.972520     1XA   0  0.42720  0.42720 AM17 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    4.672650   -1.141390    0.810902     1XA   0  0.39130  0.39130 AM17 H4     10
   3     7 1    19 1    18 1    17 1     0 0     0 0    5.676820   -1.554080    2.648940     1XA   0 -0.28910 -0.28910 AM17 C1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.369540   -0.740625    0.460808     1XA   0  0.21560  0.21560 AM17 H3     12
   3     4 1    16 1    15 1    14 1     0 0     0 0    2.866990    1.329590    0.792403     1XA   0 -0.48240 -0.48240 AM17 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.832340    1.282120    0.278933     1XA   0  0.15470  0.15470 AM17 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.110760    1.688440    0.091706     1XA   0  0.21610  0.21610 AM17 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.947320    2.027360    1.630260     1XA   0  0.17750  0.17750 AM17 H7     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.777410   -2.639930    2.563310     1XA   0  0.17450  0.17450 AM17 H1     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.621710   -1.081190    2.370240     1XA   0  0.17390  0.17390 AM17 H8     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.431840   -1.299160    3.679120     1XA   0  0.23270  0.23270 AM17 H9     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.660760    1.071750    2.050780     1XA   0  0.20440  0.20440 AM17 H10    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.019520   -0.587705    1.562290     1XA   0  0.20890  0.20890 AM17 H11    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.135600   -0.277303    3.081450     1XA   0  0.17580  0.17580 AM17 H12    22
   22    AM17C ALANINE DIPEPTIDE, C7AX 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.66570 -0.66570 AM17 O1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.241370     1XA   0  0.77510  0.77510 AM17 C2      2
  25     2 1     9 1     4 1     0 0     0 0     0 0    1.132210    0.000000    1.993720     1XA   0 -0.81240 -0.81240 AM17 N1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.510620   -0.076962    1.490930     1XA   0 -0.04960 -0.04960 AM17 C4      4
   2     4 1     7 1     6 2     0 0     0 0     0 0    2.992590    1.234420    0.854348     1XA   0  0.76930  0.76930 AM17 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.958420    1.846620    1.327250     1XA   0 -0.64830 -0.64830 AM17 O2      6
  25     5 1    11 1    10 1     0 0     0 0     0 0    2.334270    1.625930   -0.261767     1XA   0 -0.82120 -0.82120 AM17 N2      7
   3     2 1    22 1    21 1    20 1     0 0     0 0   -1.295860   -0.054088    2.022400     1XA   0 -0.57520 -0.57520 AM17 C3      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.021610    0.076547    2.996370     1XA   0  0.39900  0.39900 AM17 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.481630    1.129790   -0.513885     1XA   0  0.46540  0.46540 AM17 H4     10
   3     7 1    19 1    18 1    17 1     0 0     0 0    2.690680    2.871820   -0.914836     1XA   0 -0.26720 -0.26720 AM17 C1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.138330   -0.178274    2.380130     1XA   0  0.22220  0.22220 AM17 H3     12
   3     4 1    16 1    15 1    14 1     0 0     0 0    2.733740   -1.286120    0.584017     1XA   0 -0.49580 -0.49580 AM17 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.782150   -1.311970    0.273675     1XA   0  0.18230  0.18230 AM17 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.506920   -2.206780    1.129000     1XA   0  0.16910  0.16910 AM17 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.100450   -1.235970   -0.300821     1XA   0  0.21410  0.21410 AM17 H7     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.145310    2.937630   -1.857040     1XA   0  0.16810  0.16810 AM17 H1     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.445450    3.738720   -0.292740     1XA   0  0.17210  0.17210 AM17 H8     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.763930    2.889790   -1.112840     1XA   0  0.19370  0.19370 AM17 H9     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.199600    0.339216    3.037480     1XA   0  0.17540  0.17540 AM17 H10    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.049210    0.518158    1.480160     1XA   0  0.21800  0.21800 AM17 H11    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.633920   -1.092690    2.080540     1XA   0  0.21160  0.21160 AM17 H12    22
   22    AM17D ALANINE DIPEPTIDE, ALPHA'
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.61130 -0.61130 AM17 O1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.230990     1XA   0  0.75480  0.75480 AM17 C2      2
  25     2 1     9 1     4 1     0 0     0 0     0 0    1.161890    0.000000    1.973430     1XA   0 -0.83030 -0.83030 AM17 N1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.444510   -0.284138    1.324900     1XA   0 -0.02270 -0.02270 AM17 C4      4
   2     4 1     7 1     6 2     0 0     0 0     0 0    3.504350   -0.563570    2.381740     1XA   0  0.74000  0.74000 AM17 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    4.390710   -1.401680    2.213900     1XA   0 -0.62350 -0.62350 AM17 O2      6
  25     5 1    11 1    10 1     0 0     0 0     0 0    3.406130    0.199605    3.516940     1XA   0 -0.79390 -0.79390 AM17 N2      7
   3     2 1    22 1    21 1    20 1     0 0     0 0   -1.274080   -0.003896    2.050880     1XA   0 -0.58610 -0.58610 AM17 C3      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.075440   -0.318440    2.933620     1XA   0  0.39180  0.39180 AM17 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    2.829360    1.031370    3.465620     1XA   0  0.39340  0.39340 AM17 H4     10
   3     7 1    19 1    18 1    17 1     0 0     0 0    4.476160    0.163946    4.502240     1XA   0 -0.27840 -0.27840 AM17 C1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.368400   -1.188630    0.710314     1XA   0  0.23090  0.23090 AM17 H3     12
   3     4 1    16 1    15 1    14 1     0 0     0 0    2.901480    0.880602    0.443744     1XA   0 -0.49770 -0.49770 AM17 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.880300    0.648948    0.014184     1XA   0  0.18650  0.18650 AM17 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.181650    1.036370   -0.359321     1XA   0  0.23260  0.23260 AM17 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.980570    1.796920    1.036150     1XA   0  0.15010  0.15010 AM17 H7     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.369180    0.696464    4.158500     1XA   0  0.17700  0.17700 AM17 H1     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.118800    0.612417    5.430370     1XA   0  0.16980  0.16980 AM17 H8     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.745510   -0.876600    4.680110     1XA   0  0.21340  0.21340 AM17 H9     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.169130    0.574794    2.972160     1XA   0  0.18160  0.18160 AM17 H10    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.077510    0.412715    1.443480     1XA   0  0.22000  0.22000 AM17 H11    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.538620   -1.032800    2.314810     1XA   0  0.20190  0.20190 AM17 H12    22
   22    AM17E ALANINE DIPEPTIDE, BETA-2
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.60850 -0.60850 AM17 O1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.230050     1XA   0  0.75160  0.75160 AM17 C2      2
  25     2 1     9 1     4 1     0 0     0 0     0 0    1.164390    0.000000    1.973330     1XA   0 -0.82950 -0.82950 AM17 N1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.445950    0.311324    1.350820     1XA   0 -0.06650 -0.06650 AM17 C4      4
   2     4 1     7 1     6 2     0 0     0 0     0 0    3.557320   -0.624096    1.835670     1XA   0  0.77620  0.77620 AM17 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    4.745600   -0.299229    1.755170     1XA   0 -0.64530 -0.64530 AM17 O2      6
  25     5 1    11 1    10 1     0 0     0 0     0 0    3.132370   -1.819050    2.327680     1XA   0 -0.79510 -0.79510 AM17 N2      7
   3     2 1    22 1    21 1    20 1     0 0     0 0   -1.272950   -0.005091    2.050070     1XA   0 -0.58770 -0.58770 AM17 C3      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.078550    0.223724    2.960120     1XA   0  0.38480  0.38480 AM17 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    2.143540   -2.021460    2.257380     1XA   0  0.40410  0.40410 AM17 H4     10
   3     7 1    19 1    18 1    17 1     0 0     0 0    4.068980   -2.868670    2.680770     1XA   0 -0.28270 -0.28270 AM17 C1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.299460    0.110633    0.283250     1XA   0  0.26570  0.26570 AM17 H3     12
   3     4 1    16 1    15 1    14 1     0 0     0 0    2.839380    1.771480    1.538690     1XA   0 -0.47750 -0.47750 AM17 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.806920    1.959330    1.071830     1XA   0  0.21340  0.21340 AM17 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.082870    2.418800    1.087780     1XA   0  0.17420  0.17420 AM17 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.926080    2.012090    2.603220     1XA   0  0.15400  0.15400 AM17 H7     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.719110   -3.396300    3.570850     1XA   0  0.16650  0.16650 AM17 H1     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.200410   -3.587410    1.865140     1XA   0  0.17200  0.17200 AM17 H8     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.028540   -2.396090    2.888360     1XA   0  0.22510  0.22510 AM17 H9     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.549000    1.023820    2.301360     1XA   0  0.20460  0.20460 AM17 H10    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.071730   -0.438381    1.448260     1XA   0  0.22120  0.22120 AM17 H11    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.162350   -0.570362    2.979200     1XA   0  0.17930  0.17930 AM17 H12    22
   22    AM17F ALANINE DIPEPTIDE, ALPHA-L
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.60410 -0.60410 AM17 O1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.231180     1XA   0  0.73670  0.73670 AM17 C2      2
  25     2 1     9 1     4 1     0 0     0 0     0 0    1.171310    0.000000    1.958840     1XA   0 -0.81950 -0.81950 AM17 N1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.438990   -0.357742    1.315370     1XA   0 -0.04570 -0.04570 AM17 C4      4
   2     4 1     7 1     6 2     0 0     0 0     0 0    2.809070    0.641222    0.209630     1XA   0  0.80010  0.80010 AM17 C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.490210    0.297006   -0.757294     1XA   0 -0.64240 -0.64240 AM17 O2      6
  25     5 1    11 1    10 1     0 0     0 0     0 0    2.452830    1.933810    0.453642     1XA   0 -0.77850 -0.77850 AM17 N2      7
   3     2 1    22 1    21 1    20 1     0 0     0 0   -1.269120    0.019171    2.056790     1XA   0 -0.58780 -0.58780 AM17 C3      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.092270   -0.208996    2.948180     1XA   0  0.38610  0.38610 AM17 H2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.718600    2.073560    1.135400     1XA   0  0.39450  0.39450 AM17 H4     10
   3     7 1    19 1    18 1    17 1     0 0     0 0    2.627390    2.931830   -0.587499     1XA   0 -0.28190 -0.28190 AM17 C1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.207080   -0.239684    2.091050     1XA   0  0.20800  0.20800 AM17 H3     12
   3     4 1    16 1    15 1    14 1     0 0     0 0    2.462890   -1.788730    0.793116     1XA   0 -0.48400 -0.48400 AM17 C13    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.434320   -2.000180    0.344593     1XA   0  0.20340  0.20340 AM17 H5     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.282510   -2.489810    1.613540     1XA   0  0.14430  0.14430 AM17 H6     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.695420   -1.915950    0.028784     1XA   0  0.21190  0.21190 AM17 H7     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.874150    2.832820   -1.376630     1XA   0  0.18030  0.18030 AM17 H1     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.560340    3.925830   -0.141765     1XA   0  0.16190  0.16190 AM17 H8     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.613320    2.797790   -1.031350     1XA   0  0.20880  0.20880 AM17 H9     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.159910    0.619807    2.963850     1XA   0  0.18150  0.18150 AM17 H10    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.075500    0.421481    1.443720     1XA   0  0.22210  0.22210 AM17 H11    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.531850   -1.002570    2.348690     1XA   0  0.20420  0.20420 AM17 H12    22
   18    AR23A ETHYLBENZENE, C-C-C-C SKEW
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.04400  0.04400 AR23 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.399400     1XA   0 -0.22430 -0.22430 AR23 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.196090    0.000000    2.115820     1XA   0 -0.19310 -0.19310 AR23 C3      3
   2     3 2    10 1     5 1     0 0     0 0     0 0    2.415810    0.008837    1.439050     1XA   0 -0.21030 -0.21030 AR23 C4      4
   2     4 1    11 1     6 2     0 0     0 0     0 0    2.430080    0.011201    0.044208     1XA   0 -0.19310 -0.19310 AR23 C5      5
   2     1 1     5 2    12 1     0 0     0 0     0 0    1.230500    0.011496   -0.666355     1XA   0 -0.22440 -0.22440 AR23 C6      6
   3     1 1    15 1    14 1    13 1     0 0     0 0   -1.292440    0.061925   -0.769588     1XA   0 -0.34240 -0.34240 AR23 C7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.949318   -0.012556    1.933040     1XA   0  0.19490  0.19490 AR23 H1      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.176170   -0.006915    3.203000     1XA   0  0.19930  0.19930 AR23 H2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.349700    0.006019    1.995340     1XA   0  0.19800  0.19800 AR23 H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.376590    0.013108   -0.491073     1XA   0  0.19930  0.19930 AR23 H4     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.247770    0.008431   -1.755300     1XA   0  0.19490  0.19490 AR23 H5     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.074320   -0.470746   -0.216178     1XA   0  0.16930  0.16930 AR23 H6     13
   3     7 1    18 1    17 1    16 1     0 0     0 0   -1.733300    1.505470   -1.021200     1XA   0 -0.46890 -0.46890 AR23 C8     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.174310   -0.459122   -1.726620     1XA   0  0.16930  0.16930 AR23 H8     15
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.972073    2.044110   -1.592130     1XA   0  0.16430  0.16430 AR23 H7     16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.672830    1.542330   -1.580680     1XA   0  0.15890  0.15890 AR23 H9     17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.876510    2.032530   -0.073977     1XA   0  0.16430  0.16430 AR23 H10    18
   18    AR23T ETHYLBENZENE, C-C-C-C =0 DEG  
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.03990  0.03990 AR23 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.401780     1XA   0 -0.22440 -0.22440 AR23 C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.189750    0.000000    2.124660     1XA   0 -0.19340 -0.19340 AR23 C3      3
   2     3 2     5 1    10 1     0 0     0 0     0 0    2.413890    0.000917    1.453510     1XA   0 -0.21040 -0.21040 AR23 C4      4
   2     4 1     6 2    11 1     0 0     0 0     0 0    2.429690    0.000962    0.060882     1XA   0 -0.19370 -0.19370 AR23 C5      5
   2     1 1     5 2    12 1     0 0     0 0     0 0    1.232710    0.000410   -0.659093     1XA   0 -0.23440 -0.23440 AR23 C6      6
   3     1 1    13 1    14 1    15 1     0 0     0 0   -1.326090   -0.000417   -0.729444     1XA   0 -0.32150 -0.32150 AR23 C7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.951405   -0.000094    1.932350     1XA   0  0.19340  0.19340 AR23 H1      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.162790   -0.000439    3.211730     1XA   0  0.19890  0.19890 AR23 H2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.346030    0.001455    2.012670     1XA   0  0.19760  0.19760 AR23 H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.377410    0.001489   -0.472480     1XA   0  0.19810  0.19810 AR23 H4     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.272190    0.000470   -1.744440     1XA   0  0.20230  0.20230 AR23 H5     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.902670    0.873768   -0.401507     1XA   0  0.17330  0.17330 AR23 H6     13
   3     7 1    16 1    17 1    18 1     0 0     0 0   -1.246250   -0.000392   -2.250970     1XA   0 -0.49680 -0.49680 AR23 C8     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.902620   -0.874461   -0.401169     1XA   0  0.17340  0.17340 AR23 H8     15
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.723709   -0.885572   -2.622980     1XA   0  0.16480  0.16480 AR23 H7     16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.251290   -0.000953   -2.681620     1XA   0  0.16800  0.16800 AR23 H9     17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.724530    0.885193   -2.623120     1XA   0  0.16480  0.16480 AR23 H10    18
    5    CA01A CIS-METHANOIC ACID
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.52720 -0.52720 METI O1      1
   2     1 2     3 1     4 1     0 0     0 0     0 0    0.000000    0.000000    1.212380     1XA   0  0.54230  0.54230 METI C2      2
  16     2 1     5 1     0 0     0 0     0 0     0 0    1.104760    0.000000    1.989070     1XA   0 -0.67440 -0.67440 METI O3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.892875   -0.000010    1.848120     1XA   0  0.19180  0.19180 METI H4      4
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.868220    0.000009    1.374620     1XA   0  0.46750  0.46750 METI H5      5
    5    CA01B TRANS-METHANOIC ACID   
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49500 -0.49500 METI O1      1
   2     1 2     3 1     4 1     0 0     0 0     0 0    0.000000    0.000000    1.206100     1XA   0  0.54150  0.54150 METI C2      2
  16     2 1     5 1     0 0     0 0     0 0     0 0    1.143790    0.000000    1.934730     1XA   0 -0.66400 -0.66400 METI O3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.917039   -0.000105    1.820550     1XA   0  0.15590  0.15590 METI H4      4
  42     3 1     0 0     0 0     0 0     0 0     0 0    0.918086    0.000960    2.882480     1XA   0  0.46160  0.46160 METI H5      5
    8    CA02A CIS-ETHANOIC ACID   
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.56810 -0.56810 ETHI C1      1
   2     1 1     3 1     4 2     0 0     0 0     0 0    0.000000    0.000000    1.500260     1XA   0  0.74420  0.74420 ETHI C2      2
  16     2 1     8 1     0 0     0 0     0 0     0 0    1.270790    0.000000    1.987700     1XA   0 -0.70240 -0.70240 ETHI O3      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.979196    0.000734    2.222600     1XA   0 -0.56880 -0.56880 ETHI O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.518540    0.887772   -0.368588     1XA   0  0.20800  0.20800 ETHI H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.538324   -0.875450   -0.369428     1XA   0  0.20780  0.20780 ETHI H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.027120   -0.010789   -0.359783     1XA   0  0.21230  0.21230 ETHI H7      7
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.176250    0.001057    2.962140     1XA   0  0.46690  0.46690 ETHI H8      8
    8    CA02B TRANS-ETHANOIC ACID 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.62340 -0.62340 ETHI C1      1
   2     1 1     3 1     4 2     0 0     0 0     0 0    0.000000    0.000000    1.511240     1XA   0  0.77410  0.77410 ETHI C2      2
  16     2 1     8 1     0 0     0 0     0 0     0 0    1.237650    0.000000    2.091120     1XA   0 -0.70240 -0.70240 ETHI O3      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.992225    0.000359    2.204530     1XA   0 -0.53660 -0.53660 ETHI O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.514697    0.886113   -0.382750     1XA   0  0.19840  0.19840 ETHI H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.515439   -0.885643   -0.382829     1XA   0  0.19830  0.19830 ETHI H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.028830   -0.000410   -0.354368     1XA   0  0.23090  0.23090 ETHI H7      7
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.924580   -0.000214    1.401420     1XA   0  0.46070  0.46070 ETHI H8      8
   11    CA03A PROPANOIC ACID, C-C-C=O CIS 
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47830 -0.47830 PRPI C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.520050     1XA   0 -0.41280 -0.41280 PRPI C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.391440    0.000000    2.092550     1XA   0  0.76970  0.76970 PRPI C3      3
  16     3 1    11 1     0 0     0 0     0 0     0 0    1.364450   -0.001238    3.453160     1XA   0 -0.71410 -0.71410 PRPI O4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.430440    0.001253    1.457220     1XA   0 -0.57560 -0.57560 PRPI O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.514116    0.881108   -0.387516     1XA   0  0.18280  0.18280 PRPI H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.514872   -0.880716   -0.387546     1XA   0  0.18270  0.18270 PRPI H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024240   -0.000548   -0.379939     1XA   0  0.16630  0.16630 PRPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.523807   -0.872877    1.924340     1XA   0  0.20640  0.20640 PRPI H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.523172    0.873423    1.924140     1XA   0  0.20640  0.20640 PRPI H10    10
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.302870   -0.000973    3.733100     1XA   0  0.46640  0.46640 PRPI H11    11
   11    CA03B PROPANOIC ACID, C-C-C=O SKEW 
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49950 -0.49950 PRPI C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.529400     1XA   0 -0.39850 -0.39850 PRPI C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.392730    0.000000    2.095280     1XA   0  0.75860  0.75860 PRPI C3      3
  16     3 1    11 1     0 0     0 0     0 0     0 0    2.085440   -1.104770    1.700700     1XA   0 -0.70890 -0.70890 PRPI O4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.883470    0.856559    2.808510     1XA   0 -0.57480 -0.57480 PRPI O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.530343    0.873776   -0.386954     1XA   0  0.17680  0.17680 PRPI H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.485149   -0.897032   -0.387093     1XA   0  0.19280  0.19280 PRPI H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024500    0.031857   -0.377803     1XA   0  0.17760  0.17760 PRPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.517077   -0.890154    1.902370     1XA   0  0.20050  0.20050 PRPI H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.506123    0.881219    1.927560     1XA   0  0.20870  0.20870 PRPI H10    10
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.973140   -1.012700    2.103980     1XA   0  0.46680  0.46680 PRPI H11    11
    7    CA04A GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H CIS 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.42580 -0.42580 CA04 O1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.217990     1XA   0  0.24700  0.24700 CA04 C2      2
   2     2 1     5 1     4 2     0 0     0 0     0 0    1.267170    0.000000    2.058800     1XA   0  0.70390  0.70390 CA04 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.229010   -0.005706    3.276890     1XA   0 -0.54310 -0.54310 CA04 O4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.382840    0.006698    1.310640     1XA   0 -0.67560 -0.67560 CA04 O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    3.132790    0.004048    1.941570     1XA   0  0.47770  0.47770 CA04 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.918245   -0.000894    1.829700     1XA   0  0.21590  0.21590 CA04 H7      7
    7    CA04B GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H TRANS 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47800 -0.47800 CA04 O1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.225230     1XA   0  0.23270  0.23270 CA04 C2      2
   2     2 1     4 2     5 1     0 0     0 0     0 0    1.310720    0.000000    2.001250     1XA   0  0.73250  0.73250 CA04 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.338440    0.000588    3.215170     1XA   0 -0.52010 -0.52010 CA04 O4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.393170   -0.000685    1.209100     1XA   0 -0.70450 -0.70450 CA04 O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.064240   -0.000925    0.282301     1XA   0  0.50040  0.50040 CA04 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.916446   -0.000646    1.833460     1XA   0  0.23710  0.23710 CA04 H7      7
    9    CA05A GLYCOLIC ACID, O=C-C-O CIS 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58700 -0.58700 CA05 O1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.219710     1XA   0  0.72130  0.72130 CA05 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.116740    0.000000    1.975760     1XA   0 -0.69870 -0.69870 CA05 O3      3
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.872260    0.002261    1.352150     1XA   0  0.47710  0.47710 CA05 H4      4
   3     2 1     8 1     7 1     6 1     0 0     0 0   -1.257090    0.019058    2.054740     1XA   0 -0.03820 -0.03820 CA05 C5      5
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.255810    0.943792    2.647670     1XA   0  0.19700  0.19700 CA05 H6      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.224880   -0.819838    2.759080     1XA   0  0.20270  0.20270 CA05 H7      7
  16     5 1     9 1     0 0     0 0     0 0     0 0   -2.401040   -0.069005    1.238500     1XA   0 -0.74940 -0.74940 CA05 O8      8
  42     8 1     0 0     0 0     0 0     0 0     0 0   -2.080980    0.006865    0.319301     1XA   0  0.47510  0.47510 CA05 H9      9
    9    CA05B GLYCOLIC ACID, O=C-C-O SKEW
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.56180 -0.56180 CA05 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.215000     1XA   0  0.74210  0.74210 CA05 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.134680    0.000000    1.965720     1XA   0 -0.72520 -0.72520 CA05 O3      3
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.879930   -0.018608    1.330510     1XA   0  0.47630  0.47630 CA05 H4      4
   3     2 1     6 1     7 1     8 1     0 0     0 0   -1.229070    0.080024    2.094920     1XA   0 -0.07800 -0.07800 CA05 C5      5
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.039590   -0.445773    1.589650     1XA   0  0.22220  0.22220 CA05 H6      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.508940    1.143000    2.158900     1XA   0  0.19030  0.19030 CA05 H7      7
  16     5 1     9 1     0 0     0 0     0 0     0 0   -1.065000   -0.509687    3.368010     1XA   0 -0.72760 -0.72760 CA05 O8      8
  42     8 1     0 0     0 0     0 0     0 0     0 0   -0.241721   -0.154320    3.744390     1XA   0  0.46180  0.46180 CA05 H9      9
    9    CA07A PROPENOIC ACID, C=C-C=O TRANS 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58540 -0.58540 PPEN O1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.220350     1XA   0  0.78190  0.78190 PPEN C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.221290    0.000000    2.049560     1XA   0 -0.26130 -0.26130 PPEN C3      3
   2     3 2     8 1     7 1     0 0     0 0     0 0    1.211040    0.000080    3.387730     1XA   0 -0.34330 -0.34330 PPEN C4      4
  16     2 1     6 1     0 0     0 0     0 0     0 0   -1.146480   -0.000016    1.953200     1XA   0 -0.72670 -0.72670 PPEN O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.869740   -0.000033    1.293880     1XA   0  0.46990  0.46990 PPEN H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.282513    0.000076    3.946530     1XA   0  0.22950  0.22950 PPEN H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.136800    0.000140    3.952970     1XA   0  0.20490  0.20490 PPEN H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.145590    0.000040    1.481490     1XA   0  0.23050  0.23050 PPEN H9      9
    9    CA07B PROPENOIC ACID, C=C-C=O CIS 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.59340 -0.59340 PPEN O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.219270     1XA   0  0.77640  0.77640 PPEN C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.193730    0.000000    2.093050     1XA   0 -0.26450 -0.26450 PPEN C3      3
   2     3 2     7 1     8 1     0 0     0 0     0 0    2.417520   -0.000205    1.554020     1XA   0 -0.33400 -0.33400 PPEN C4      4
  16     2 1     6 1     0 0     0 0     0 0     0 0   -1.142060    0.000175    1.956810     1XA   0 -0.71990 -0.71990 PPEN O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.874340   -0.000320    1.306720     1XA   0  0.46830  0.46830 PPEN H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.540250   -0.000389    0.475936     1XA   0  0.23400  0.23400 PPEN H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.310210   -0.000186    2.169230     1XA   0  0.20400  0.20400 PPEN H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.027090    0.000204    3.164960     1XA   0  0.22900  0.22900 PPEN H9      9
    8    CA08A OXALIC ACID, HOC=O  TRANS, TRANS    
  16     2 1     7 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.69040 -0.69040 CA08 O1      1
   2     1 1     3 1     6 2     0 0     0 0     0 0    0.000000    0.000000    1.330110     1XA   0  0.73520  0.73520 CA08 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.408530    0.000000    1.937890     1XA   0  0.73520  0.73520 CA08 C3      3
  16     3 1     8 1     0 0     0 0     0 0     0 0    1.408520   -0.000168    3.268000     1XA   0 -0.69040 -0.69040 CA08 O4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.401990    0.000200    1.231780     1XA   0 -0.55580 -0.55580 CA08 O5      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.993468   -0.000091    2.036220     1XA   0 -0.55580 -0.55580 CA08 O6      6
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.944749    0.000245   -0.278284     1XA   0  0.51090  0.51090 CA08 H7      7
  42     4 1     0 0     0 0     0 0     0 0     0 0    0.463774   -0.000273    3.546280     1XA   0  0.51090  0.51090 CA08 H8      8
    8    CA08B OXALIC ACID, HOC=O  CIS, CIS 
  16     2 1     7 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.67620 -0.67620 CA08 O1      1
   2     1 1     3 1     6 2     0 0     0 0     0 0    0.000000    0.000000    1.344650     1XA   0  0.72020  0.72020 CA08 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.436060    0.000000    1.864860     1XA   0  0.72020  0.72020 CA08 C3      3
  16     3 1     8 1     0 0     0 0     0 0     0 0    1.436060    0.002998    3.209500     1XA   0 -0.67620 -0.67620 CA08 O4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.424790   -0.002284    1.159520     1XA   0 -0.52390 -0.52390 CA08 O5      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.988737   -0.000022    2.049980     1XA   0 -0.52390 -0.52390 CA08 O6      6
  42     1 1     0 0     0 0     0 0     0 0     0 0   -0.943355   -0.000170   -0.265934     1XA   0  0.48000  0.48000 CA08 H7      7
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.379420    0.002357    3.475440     1XA   0  0.48000  0.48000 CA08 H8      8
    8    CA08C OXALIC ACID, HOC=O CIS, TRANS  
  16     7 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.70670 -0.70670 CA08 O1      1
   2     1 1     6 2     3 1     0 0     0 0     0 0    0.000000    0.000000    1.342570     1XA   0  0.75680  0.75680 CA08 C2      2
   2     2 1     5 2     4 1     0 0     0 0     0 0    1.429690    0.000000    1.897410     1XA   0  0.69900  0.69900 CA08 C3      3
  16     3 1     8 1     0 0     0 0     0 0     0 0    1.463090   -0.000243    3.229650     1XA   0 -0.66020 -0.66020 CA08 O4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.404950   -0.000109    1.158530     1XA   0 -0.57660 -0.57660 CA08 O5      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.994711    0.000015    2.031050     1XA   0 -0.50270 -0.50270 CA08 O6      6
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.937977    0.000113   -0.291437     1XA   0  0.50480  0.50480 CA08 H7      7
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.409560   -0.000244    3.486700     1XA   0  0.48560  0.48560 CA08 H8      8
   10    CA09A PYRUVIC ACID, H-O-C=0 TRANS 
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.56150 -0.56150 CA09 C1      1
   2     1 1     3 1     5 2     0 0     0 0     0 0    0.000000    0.000000    1.492430     1XA   0  0.43390  0.43390 CA09 C2      2
   2     2 1     4 1     6 2     0 0     0 0     0 0    1.369020    0.000000    2.190500     1XA   0  0.74770  0.74770 CA09 C3      3
  16     3 1    10 1     0 0     0 0     0 0     0 0    1.268860    0.000516    3.527540     1XA   0 -0.71080 -0.71080 CA09 O4      4
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.006120    0.000042    2.201180     1XA   0 -0.54190 -0.54190 CA09 O5      5
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.419500   -0.000590    1.579340     1XA   0 -0.53270 -0.53270 CA09 O6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.539775   -0.876870   -0.367512     1XA   0  0.22160  0.22160 CA09 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025560    0.000623   -0.367633     1XA   0  0.21840  0.21840 CA09 H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.540343    0.876623   -0.367562     1XA   0  0.22160  0.22160 CA09 H9      9
  42     4 1     0 0     0 0     0 0     0 0     0 0    0.303974    0.001426    3.725250     1XA   0  0.50370  0.50370 CA09 H10    10
   10    CA09B PYRUVIC ACID, H-O-C=O CIS
   3     9 1     8 1     7 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.56050 -0.56050 CA09 C1      1
   2     1 1     5 2     3 1     0 0     0 0     0 0    0.000000    0.000000    1.500520     1XA   0  0.44740  0.44740 CA09 C2      2
   2     2 1     6 2     4 1     0 0     0 0     0 0    1.391630    0.000000    2.143620     1XA   0  0.71570  0.71570 CA09 C3      3
  16     3 1    10 1     0 0     0 0     0 0     0 0    1.330810   -0.000552    3.486630     1XA   0 -0.67730 -0.67730 CA09 O4      4
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.003940   -0.000116    2.198550     1XA   0 -0.48230 -0.48230 CA09 O5      5
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.424440    0.000368    1.494040     1XA   0 -0.55350 -0.55350 CA09 O6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.533001    0.877634   -0.375260     1XA   0  0.21080  0.21080 CA09 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.532980   -0.877573   -0.375406     1XA   0  0.21080  0.21080 CA09 H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.029540   -0.000091   -0.356835     1XA   0  0.21400  0.21400 CA09 H9      9
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.261280   -0.000781    3.794920     1XA   0  0.47490  0.47490 CA09 H10    10
    8    CE01A CIS-METHYL FORMATE
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.55630  0.55630 MEFR C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.345150     1XA   0 -0.58580 -0.58580 MEFR O2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.317960    0.000000    1.931230     1XA   0 -0.19100 -0.19100 MEFR C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.985744    0.000589   -0.709432     1XA   0 -0.53920 -0.53920 MEFR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.036950   -0.000488   -0.359529     1XA   0  0.19190  0.19190 MEFR H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.868240   -0.890084    1.624460     1XA   0  0.18970  0.18970 MEFR H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.869240    0.888702    1.622290     1XA   0  0.18980  0.18980 MEFR H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.151020    0.001380    3.005580     1XA   0  0.18830  0.18830 MEFR H8      8
    8    CE01B TRANS-METHYL FORMATE
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.57140  0.57140 MEFR C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.352640     1XA   0 -0.57190 -0.57190 MEFR O2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.273140    0.000000    2.011170     1XA   0 -0.18480 -0.18480 MEFR C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.015830   -0.005396   -0.652738     1XA   0 -0.51300 -0.51300 MEFR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.015340    0.006425   -0.435839     1XA   0  0.15010  0.15010 MEFR H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.348720   -0.906827    2.611960     1XA   0  0.19240  0.19240 MEFR H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.095880    0.030965    1.290690     1XA   0  0.16210  0.16210 MEFR H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.321110    0.877313    2.656520     1XA   0  0.19360  0.19360 MEFR H8      8
    8    CE01J TRANS-METHYL FORMATE, H8-C3-O2-C1 = 180
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.57620  0.57620 MEFR C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.352150     1XA   0 -0.57020 -0.57020 MEFR O2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.300210    0.000000    1.963700     1XA   0 -0.20560 -0.20560 MEFR C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.016780   -0.000035   -0.652680     1XA   0 -0.51320 -0.51320 MEFR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.014480    0.000039   -0.438413     1XA   0  0.14990  0.14990 MEFR H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.863520   -0.895306    1.689180     1XA   0  0.17620  0.17620 MEFR H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.863450    0.895424    1.689310     1XA   0  0.17620  0.17620 MEFR H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.116090    0.000000    3.035640     1XA   0  0.21050  0.21050 MEFR H8      8
    8    CE01K TRANS-METHYL FORMATE H8-C3-O2-C1 = 150
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.57340  0.57340 MEFR C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.352120     1XA   0 -0.57080 -0.57080 MEFR O2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.285010    0.000000    1.990290     1XA   0 -0.19340 -0.19340 MEFR C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.014270   -0.065914   -0.652711     1XA   0 -0.51290 -0.51290 MEFR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.012120    0.077654   -0.436650     1XA   0  0.14920  0.14920 MEFR H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.610870   -1.026100    2.174920     1XA   0  0.18410  0.18410 MEFR H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.031020    0.521716    1.384350     1XA   0  0.16640  0.16640 MEFR H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.157530    0.522110    2.936680     1XA   0  0.20400  0.20400 MEFR H8      8
    8    CE01L TRANS-METHYL FORMATE H8-C3-O2-C1 = 120 
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.57140  0.57140 MEFR C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.352520     1XA   0 -0.57170 -0.57170 MEFR O2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.273230    0.000000    2.010840     1XA   0 -0.18480 -0.18480 MEFR C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.015800    0.001106   -0.652873     1XA   0 -0.51310 -0.51310 MEFR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.015440   -0.001345   -0.435806     1XA   0  0.15010  0.15010 MEFR H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.330980   -0.887905    2.640970     1XA   0  0.19320  0.19320 MEFR H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.095990   -0.009213    1.289740     1XA   0  0.16210  0.16210 MEFR H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.339090    0.896690    2.627710     1XA   0  0.19280  0.19280 MEFR H8      8
   11    CE02A TRANS-METHYL ACETATE 
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.61630 -0.61630 MEPR C1      1
   2     1 1     3 1     5 2     0 0     0 0     0 0    0.000000    0.000000    1.510230     1XA   0  0.78870  0.78870 MEPR C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.206270    0.000000    2.148460     1XA   0 -0.60560 -0.60560 MEPR O3      3
   3     3 1     9 1    10 1    11 1     0 0     0 0    2.420240   -0.000208    1.390750     1XA   0 -0.18730 -0.18730 MEPR C4      4
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.011480    0.000061    2.181250     1XA   0 -0.54800 -0.54800 MEPR O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.507062   -0.882474   -0.397950     1XA   0  0.19790  0.19790 MEPR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.037410   -0.001677   -0.329115     1XA   0  0.22970  0.22970 MEPR H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.504050    0.884282   -0.397789     1XA   0  0.19800  0.19800 MEPR H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.216000    0.003779    2.133610     1XA   0  0.20700  0.20700 MEPR H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.510860   -0.896466    0.771998     1XA   0  0.16800  0.16800 MEPR H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.507720    0.892001    0.765783     1XA   0  0.16790  0.16790 MEPR H11    11
   11    CE02B CIS-METHYL ACETATE
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.56230 -0.56230 MEPR C1      1
   2     1 1     3 1     5 2     0 0     0 0     0 0    0.000000    0.000000    1.502780     1XA   0  0.77290  0.77290 MEPR C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.270360    0.000000    1.977950     1XA   0 -0.61570 -0.61570 MEPR O3      3
   3     3 1     9 1    10 1    11 1     0 0     0 0    1.358650    0.004065    3.414650     1XA   0 -0.18340 -0.18340 MEPR C4      4
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.985069    0.001998    2.219630     1XA   0 -0.58090 -0.58090 MEPR O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.505728    0.894717   -0.369872     1XA   0  0.20390  0.20390 MEPR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.027660   -0.022993   -0.359053     1XA   0  0.20800  0.20800 MEPR H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.548121   -0.868288   -0.371832     1XA   0  0.20370  0.20370 MEPR H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.877026    0.893090    3.823920     1XA   0  0.18550  0.18550 MEPR H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.879766   -0.884248    3.828640     1XA   0  0.18550  0.18550 MEPR H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.424290    0.006261    3.633820     1XA   0  0.18290  0.18290 MEPR H11    11
    9    CE05A VINYL FORMATE, C=C-O-C TRANS 
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.45030 -0.45030 CE05 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.329720     1XA   0  0.15550  0.15550 CE05 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.219460    0.000000    2.006500     1XA   0 -0.59210 -0.59210 CE05 O3      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    1.171630   -0.000006    3.364660     1XA   0  0.55990  0.55990 CE05 C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    0.173048   -0.000012    4.049910     1XA   0 -0.52610 -0.52610 CE05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.941024    0.000001   -0.533788     1XA   0  0.19520  0.19520 CE05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.921683    0.000000   -0.568500     1XA   0  0.20220  0.20220 CE05 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.877219    0.000000    1.964560     1XA   0  0.25300  0.25300 CE05 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.200630   -0.000004    3.743370     1XA   0  0.20280  0.20280 CE05 H9      9
    9    CE05B VINYL FORMATE, C=C-O-C CIS  
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.43530 -0.43530 CE05 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.334200     1XA   0  0.14670  0.14670 CE05 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.077750    0.000000    2.219430     1XA   0 -0.60400 -0.60400 CE05 O3      3
   2     3 1     5 2     9 1     0 0     0 0     0 0    2.368540    0.000804    1.799540     1XA   0  0.56680  0.56680 CE05 C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    2.777560    0.001311    0.659868     1XA   0 -0.51850 -0.51850 CE05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.966638    0.000339   -0.489151     1XA   0  0.18720  0.18720 CE05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.890923   -0.000519   -0.605398     1XA   0  0.25030  0.25030 CE05 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.909854    0.000506    1.922430     1XA   0  0.21050  0.21050 CE05 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.004380    0.000900    2.693790     1XA   0  0.19630  0.19630 CE05 H9      9
   11    CE06A CIS-ETHYL FORMATE, C-O-C-C ANTI 
   2     5 1     4 2     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.55950  0.55950 CE06 C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.344650     1XA   0 -0.60000 -0.60000 CE06 O2      2
   3     2 1     8 1     7 1     6 1     0 0     0 0    1.318820    0.000000    1.947250     1XA   0 -0.01160 -0.01160 CE06 C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.984035   -0.000428   -0.712759     1XA   0 -0.54140 -0.54140 CE06 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.037330    0.000476   -0.360285     1XA   0  0.19020  0.19020 CE06 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.861640   -0.883774    1.602400     1XA   0  0.18630  0.18630 CE06 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.862270    0.883061    1.601720     1XA   0  0.18630  0.18630 CE06 H7      7
   3     3 1    11 1    10 1     9 1     0 0     0 0    1.112680    0.000974    3.442410     1XA   0 -0.49710 -0.49710 CE06 C2      8
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.080410    0.000629    3.950900     1XA   0  0.16940  0.16940 CE06 H1      9
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.557391    0.887921    3.753050     1XA   0  0.17930  0.17930 CE06 H2     10
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.556218   -0.885125    3.753590     1XA   0  0.17930  0.17930 CE06 H3     11
   11    CE06B CIS-ETHYL FORMATE, C-O-C-C GAUCHE 
   2     5 1     4 2     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.56020  0.56020 CE06 C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.345410     1XA   0 -0.60000 -0.60000 CE06 O2      2
   3     2 1     8 1     7 1     6 1     0 0     0 0    1.314010    0.000000    1.962560     1XA   0 -0.02220 -0.02220 CE06 C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.978933    0.004090   -0.720204     1XA   0 -0.54430 -0.54430 CE06 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.038610    0.000853   -0.356072     1XA   0  0.18980  0.18980 CE06 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.965220    0.674500    1.403470     1XA   0  0.19980  0.19980 CE06 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.136620    0.407263    2.958410     1XA   0  0.18480  0.18480 CE06 H7      7
   3     3 1    11 1    10 1     9 1     0 0     0 0    1.881190   -1.401870    2.019440     1XA   0 -0.50810 -0.50810 CE06 C2      8
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.830160   -1.397920    2.563220     1XA   0  0.16720  0.16720 CE06 H1      9
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.189100   -2.070910    2.534840     1XA   0  0.17440  0.17440 CE06 H2     10
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.062020   -1.778920    1.012090     1XA   0  0.19840  0.19840 CE06 H3     11
   14    CE07A ISOPROPYL FORMATE, C-C-O-C = G, A
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.56300  0.56300 CE08 C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.344810     1XA   0 -0.61280 -0.61280 CE08 O2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.313750    0.000000    1.981580     1XA   0  0.13630  0.13630 CE08 C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.976536    0.003773   -0.724174     1XA   0 -0.54590 -0.54590 CE08 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.039360   -0.008693   -0.355629     1XA   0  0.18840  0.18840 CE08 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.969090   -0.639453    1.383710     1XA   0  0.20170  0.20170 CE08 H6      6
   3     3 1    14 1    13 1    12 1     0 0     0 0    1.852280    1.416390    2.008370     1XA   0 -0.49980 -0.49980 CE08 C4      7
   3     3 1     9 1    10 1    11 1     0 0     0 0    1.090960   -0.588540    3.357220     1XA   0 -0.48280 -0.48280 CE08 C2      8
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.039370   -0.642716    3.898490     1XA   0  0.16620  0.16620 CE08 H1      9
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.398949    0.036034    3.927590     1XA   0  0.17380  0.17380 CE08 H2     10
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.672876   -1.594680    3.283320     1XA   0  0.17880  0.17880 CE08 H3     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.818260    1.441240    2.520800     1XA   0  0.16510  0.16510 CE08 H4     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.990340    1.792260    0.993384     1XA   0  0.19940  0.19940 CE08 H7     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.157040    2.068800    2.543140     1XA   0  0.16850  0.16850 CE08 H8     14
   14    CE07B ISOPROPYL FORMATE, C-C-O-C = G, G
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.56840  0.56840 CE08 C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.342380     1XA   0 -0.62270 -0.62270 CE08 O2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.279550    0.000000    2.052840     1XA   0  0.16280  0.16280 CE08 C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.961802    0.000246   -0.744445     1XA   0 -0.54960 -0.54960 CE08 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.044190   -0.000299   -0.344240     1XA   0  0.18570  0.18570 CE08 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.941728    0.000905    3.092610     1XA   0  0.18460  0.18460 CE08 H6      6
   3     3 1    14 1    13 1    12 1     0 0     0 0    2.058070   -1.275310    1.785560     1XA   0 -0.51420 -0.51420 CE08 C4      7
   3     3 1     9 1    10 1    11 1     0 0     0 0    2.059460    1.274020    1.783310     1XA   0 -0.51430 -0.51430 CE08 C2      8
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.909410    1.327540    2.469860     1XA   0  0.16440  0.16440 CE08 H1      9
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.430690    1.295030    0.759141     1XA   0  0.21130  0.21130 CE08 H2     10
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.425940    2.147850    1.953960     1XA   0  0.17410  0.17410 CE08 H3     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.908060   -1.328640    2.472100     1XA   0  0.16440  0.16440 CE08 H4     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.423580   -2.148080    1.957980     1XA   0  0.17410  0.17410 CE08 H7     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.429100   -1.298600    0.761386     1XA   0  0.21110  0.21110 CE08 H8     14
   18    CE08A PHENYL ACETATE, O=C-O-C CIS
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.39100  0.39100 CE08 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.390410     1XA   0 -0.23020 -0.23020 CE08 C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.219260    0.000000    2.066490     1XA   0 -0.20000 -0.20000 CE08 C3      3
   2     3 2     5 1    10 1     0 0     0 0     0 0    2.417680   -0.008268    1.352310     1XA   0 -0.20400 -0.20400 CE08 C4      4
   2     4 1     6 2    11 1     0 0     0 0     0 0    2.395500   -0.008829   -0.043123     1XA   0 -0.20320 -0.20320 CE08 C5      5
   2     1 1     5 2    12 1     0 0     0 0     0 0    1.183600   -0.001722   -0.731751     1XA   0 -0.20180 -0.20180 CE08 C6      6
  16     1 1    13 1     0 0     0 0     0 0     0 0   -1.244350    0.082846   -0.638609     1XA   0 -0.68860 -0.68860 CE08 O1      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.947003    0.007597    1.922020     1XA   0  0.21810  0.21810 CE08 H1      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.230470    0.002699    3.153200     1XA   0  0.20750  0.20750 CE08 H2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.366710   -0.011623    1.881310     1XA   0  0.20490  0.20490 CE08 H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.327160   -0.014796   -0.602633     1XA   0  0.20870  0.20870 CE08 H4     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.153390    0.000134   -1.816390     1XA   0  0.22270  0.22270 CE08 H5     12
   2     7 1    15 1    14 2     0 0     0 0     0 0   -1.588940   -0.954054   -1.475460     1XA   0  0.76800  0.76800 CE08 C7     13
  15    13 2     0 0     0 0     0 0     0 0     0 0   -0.881883   -1.913900   -1.696600     1XA   0 -0.55260 -0.55260 CE08 O2     14
   3    13 1    18 1    17 1    16 1     0 0     0 0   -2.954300   -0.697691   -2.044680     1XA   0 -0.56550 -0.56550 CE08 C9     15
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.685430   -0.637014   -1.235540     1XA   0  0.20720  0.20720 CE08 H6     16
  41    15 1     0 0     0 0     0 0     0 0     0 0   -2.962270    0.259090   -2.571040     1XA   0  0.20710  0.20710 CE08 H7     17
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.216500   -1.505420   -2.726120     1XA   0  0.21070  0.21070 CE08 H8     18
   18    CE08B PHENYL ACETATE, O=C-O-C TRANS
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.36690  0.36690 CE08 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.392840     1XA   0 -0.23330 -0.23330 CE08 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.219250    0.000000    2.069320     1XA   0 -0.19720 -0.19720 CE08 C3      3
   2     3 2    10 1     5 1     0 0     0 0     0 0    2.419530    0.009178    1.356960     1XA   0 -0.20550 -0.20550 CE08 C4      4
   2     4 1    11 1     6 2     0 0     0 0     0 0    2.401310    0.026915   -0.038525     1XA   0 -0.19730 -0.19730 CE08 C5      5
   2     1 1     5 2    12 1     0 0     0 0     0 0    1.188200    0.026904   -0.726078     1XA   0 -0.23330 -0.23330 CE08 C6      6
  16     1 1    13 1     0 0     0 0     0 0     0 0   -1.215160    0.065081   -0.680938     1XA   0 -0.66840 -0.66840 CE08 O1      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.946749    0.013146    1.925830     1XA   0  0.22760  0.22760 CE08 H1      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.230100   -0.001683    3.155950     1XA   0  0.21470  0.21470 CE08 H2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.366960    0.011941    1.888460     1XA   0  0.21100  0.21100 CE08 H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.333960    0.047254   -0.595876     1XA   0  0.21470  0.21470 CE08 H4     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.149140    0.060614   -1.811400     1XA   0  0.22760  0.22760 CE08 H5     12
   2     7 1    14 2    15 1     0 0     0 0     0 0   -1.855940   -1.103120   -1.049730     1XA   0  0.77860  0.77860 CE08 C7     13
  15    13 2     0 0     0 0     0 0     0 0     0 0   -2.910050   -1.014510   -1.638340     1XA   0 -0.53600 -0.53600 CE08 O2     14
   3    13 1    16 1    17 1    18 1     0 0     0 0   -1.178650   -2.397990   -0.683587     1XA   0 -0.61330 -0.61330 CE08 C9     15
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.187191   -2.460980   -1.137320     1XA   0  0.20970  0.20970 CE08 H6     16
  41    15 1     0 0     0 0     0 0     0 0     0 0   -1.047710   -2.477610    0.397707     1XA   0  0.20970  0.20970 CE08 H7     17
  41    15 1     0 0     0 0     0 0     0 0     0 0   -1.804210   -3.213370   -1.043360     1XA   0  0.22380  0.22380 CE08 H8     18
   12    CE10A METHYL GLYCOLATE, O=C-C-O CIS  
   2     2 2     3 1     4 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.75000  0.75000 CA10 C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    1.221790     1XA   0 -0.60350 -0.60350 CA10 O2      2
  16     1 1     5 1     0 0     0 0     0 0     0 0    1.101240    0.000000   -0.766501     1XA   0 -0.61650 -0.61650 CA10 O3      3
   3     1 1     6 1    11 1    12 1     0 0     0 0   -1.265900    0.000383   -0.827424     1XA   0 -0.03000 -0.03000 CA10 C4      4
   3     3 1     7 1     8 1     9 1     0 0     0 0    2.341920    0.000090   -0.028220     1XA   0 -0.19050 -0.19050 CA10 C5      5
  16     4 1    10 1     0 0     0 0     0 0     0 0   -2.403270   -0.000772    0.003982     1XA   0 -0.75460 -0.75460 CA10 O6      6
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.407120    0.890263    0.597785     1XA   0  0.19300  0.19300 CA10 H7      7
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.407260   -0.890015    0.597860     1XA   0  0.19300  0.19300 CA10 H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.121000    0.000109   -0.786582     1XA   0  0.19310  0.19310 CA10 H9      9
  42     6 1     0 0     0 0     0 0     0 0     0 0   -2.060980    0.000157    0.918763     1XA   0  0.47540  0.47540 CA10 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.255890    0.884816   -1.476680     1XA   0  0.19530  0.19530 CA10 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.255590   -0.882762   -1.478330     1XA   0  0.19540  0.19540 CA10 H12    12
   12    CE10B METHYL GLYCOLATE, O=C-C-O SKEW 
   2     4 1     3 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.77030  0.77030 CA10 C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    1.216540     1XA   0 -0.57580 -0.57580 CA10 O2      2
  16     1 1     5 1     0 0     0 0     0 0     0 0    1.120580    0.000000   -0.761804     1XA   0 -0.64420 -0.64420 CA10 O3      3
   3     1 1    12 1    11 1     6 1     0 0     0 0   -1.235660    0.080941   -0.873749     1XA   0 -0.07050 -0.07050 CA10 C4      4
   3     3 1     9 1     8 1     7 1     0 0     0 0    2.349660   -0.029877   -0.008270     1XA   0 -0.18630 -0.18630 CA10 C5      5
  16     4 1    10 1     0 0     0 0     0 0     0 0   -1.072300   -0.491925   -2.155540     1XA   0 -0.73310 -0.73310 CA10 O6      6
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.422220    0.852119    0.628635     1XA   0  0.19120  0.19120 CA10 H7      7
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.387980   -0.926698    0.610169     1XA   0  0.19460  0.19460 CA10 H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.141140   -0.037975   -0.753949     1XA   0  0.18830  0.18830 CA10 H9      9
  42     6 1     0 0     0 0     0 0     0 0     0 0   -0.216816   -0.176295   -2.494000     1XA   0  0.46220  0.46220 CA10 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.040720   -0.455315   -0.369857     1XA   0  0.21690  0.21690 CA10 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.523790    1.142420   -0.926398     1XA   0  0.18630  0.18630 CA10 H12    12
   10    CJ01A GAUCHE-1,3-BUTADIENE
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.38760 -0.38760 CJ01 C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.341320     1XA   0 -0.15980 -0.15980 CJ01 C2      2
   2     2 1     4 2     8 1     0 0     0 0     0 0    1.215370    0.000000    2.165100     1XA   0 -0.15980 -0.15980 CJ01 C3      3
   2     3 2     9 1    10 1     0 0     0 0     0 0    2.330320    0.681081    1.861510     1XA   0 -0.38760 -0.38760 CJ01 C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.923486    0.023846   -0.568016     1XA   0  0.17870  0.17870 CJ01 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926476   -0.037217   -0.564471     1XA   0  0.18140  0.18140 CJ01 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.952428   -0.016087    1.869380     1XA   0  0.18730  0.18730 CJ01 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.186800   -0.583476    3.084320     1XA   0  0.18730  0.18730 CJ01 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.213910    0.632677    2.488370     1XA   0  0.17870  0.17870 CJ01 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.382150    1.316160    0.982674     1XA   0  0.18140  0.18140 CJ01 H10    10
   10    CJ01B ANTI-1,3-BUTADIENE
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.40900 -0.40900 CJ01 C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.342410     1XA   0 -0.14000 -0.14000 CJ01 C2      2
   2     2 1     4 2     8 1     0 0     0 0     0 0    1.211410    0.000000    2.150630     1XA   0 -0.14000 -0.14000 CJ01 C3      3
   2     3 2     9 1    10 1     0 0     0 0     0 0    1.211410   -0.000500    3.493040     1XA   0 -0.40900 -0.40900 CJ01 C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.921831   -0.000048   -0.571252     1XA   0  0.18270  0.18270 CJ01 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.927250    0.000065   -0.566202     1XA   0  0.17760  0.17760 CJ01 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.947701   -0.000070    1.880320     1XA   0  0.18870  0.18870 CJ01 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.159110    0.000377    1.612720     1XA   0  0.18870  0.18870 CJ01 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.133240   -0.000531    4.064290     1XA   0  0.18270  0.18270 CJ01 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.284163   -0.000886    4.059240     1XA   0  0.17760  0.17760 CJ01 H10    10
   10    CJ01T CIS-1,3-BUTADIENE, T-STATE
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.39040 -0.39040 CJ01 C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.342520     1XA   0 -0.15530 -0.15530 CJ01 C2      2
   2     2 1     4 2     8 1     0 0     0 0     0 0    1.182020    0.000000    2.215990     1XA   0 -0.15530 -0.15530 CJ01 C3      3
   2     3 2     9 1    10 1     0 0     0 0     0 0    2.465370    0.000000    1.821850     1XA   0 -0.39040 -0.39040 CJ01 C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.928939   -0.000761   -0.559140     1XA   0  0.18200  0.18200 CJ01 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.916314    0.001096   -0.582281     1XA   0  0.17710  0.17710 CJ01 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.961532   -0.000953    1.852540     1XA   0  0.18660  0.18660 CJ01 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.976774   -0.000622    3.284890     1XA   0  0.18660  0.18660 CJ01 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.272600   -0.000981    2.545690     1XA   0  0.18200  0.18200 CJ01 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.752980    0.000898    0.774960     1XA   0  0.17710  0.17710 CJ01 H10    10
   13    CJ02A 2-METHYL-1,3-BUTADIENE, C=C-C=C GAUCHE 
   2     6 1     5 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.38780 -0.38780 CJ02 C1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.340830     1XA   0 -0.16230 -0.16230 CJ02 C2      2
   2     2 1     8 1     4 2     0 0     0 0     0 0    1.216280    0.000000    2.172950     1XA   0  0.07730  0.07730 CJ02 C3      3
   2     3 2    10 1     9 1     0 0     0 0     0 0    2.279160    0.760907    1.863180     1XA   0 -0.42850 -0.42850 CJ02 C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.923995    0.013646   -0.568341     1XA   0  0.17780  0.17780 CJ02 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.927462   -0.024393   -0.563721     1XA   0  0.18320  0.18320 CJ02 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.953452   -0.027291    1.869870     1XA   0  0.18450  0.18450 CJ02 H7      7
   3     3 1    13 1    12 1    11 1     0 0     0 0    1.187310   -0.885647    3.388770     1XA   0 -0.51320 -0.51320 CJ02 C5      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.184120    0.743208    2.462860     1XA   0  0.17150  0.17150 CJ02 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.264660    1.431140    1.009950     1XA   0  0.18030  0.18030 CJ02 H10    10
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.037680   -1.932740    3.105880     1XA   0  0.17560  0.17560 CJ02 H1     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.116840   -0.809892    3.958230     1XA   0  0.17400  0.17400 CJ02 H2     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.357981   -0.608870    4.049200     1XA   0  0.16790  0.16790 CJ02 H3     13
   13    CJ02B 2-METHYL-1,3-BUTADIENE, C=C-C=C TRANS
   2     6 1     5 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.41620 -0.41620 CJ02 C1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.342730     1XA   0 -0.15190 -0.15190 CJ02 C2      2
   2     2 1     8 1     4 2     0 0     0 0     0 0    1.194210    0.000000    2.190480     1XA   0  0.10690  0.10690 CJ02 C3      3
   2     3 2    10 1     9 1     0 0     0 0     0 0    1.060870   -0.000021    3.529500     1XA   0 -0.44410 -0.44410 CJ02 C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.929119   -0.000396   -0.559598     1XA   0  0.18210  0.18210 CJ02 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.915706    0.000431   -0.581405     1XA   0  0.18100  0.18100 CJ02 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.955648   -0.000280    1.866710     1XA   0  0.18860  0.18860 CJ02 H7      7
   3     3 1    13 1    12 1    11 1     0 0     0 0    2.545730   -0.000213    1.533050     1XA   0 -0.52440 -0.52440 CJ02 C5      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.922250   -0.000213    4.190040     1XA   0  0.17700  0.17700 CJ02 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.082863    0.000182    4.002020     1XA   0  0.17700  0.17700 CJ02 H10    10
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.672170    0.881565    0.896842     1XA   0  0.17450  0.17450 CJ02 H1     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.341200   -0.000324    2.281470     1XA   0  0.17500  0.17500 CJ02 H2     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.672100   -0.882041    0.896886     1XA   0  0.17450  0.17450 CJ02 H3     13
   14    CJ03A 2-METHYL-BUT-1-ENE-3-ONE, C=C-C=O CIS
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.37090 -0.37090 CJ03 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.342620     1XA   0 -0.03700 -0.03700 CJ03 C2      2
   2     2 1     4 2     5 1     0 0     0 0     0 0    1.332640    0.000000    2.037680     1XA   0  0.53170  0.53170 CJ03 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.386420    0.000072    1.402430     1XA   0 -0.56600 -0.56600 CJ03 O1      4
   3     3 1     9 1    10 1    11 1     0 0     0 0    1.345390   -0.000183    3.549380     1XA   0 -0.57820 -0.57820 CJ03 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.922859    0.000371   -0.571581     1XA   0  0.18690  0.18690 CJ03 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.938031   -0.000454   -0.544215     1XA   0  0.23270  0.23270 CJ03 H2      7
   3     2 1    14 1    13 1    12 1     0 0     0 0   -1.265800    0.000576    2.154580     1XA   0 -0.51770 -0.51770 CJ03 C4      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.831013   -0.881674    3.944010     1XA   0  0.18670  0.18670 CJ03 H4      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.381260   -0.000307    3.888590     1XA   0  0.21340  0.21340 CJ03 H5     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.831088    0.881132    3.944430     1XA   0  0.18670  0.18670 CJ03 H6     11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.332790    0.882242    2.799480     1XA   0  0.17440  0.17440 CJ03 H3     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.137540    0.000137    1.496160     1XA   0  0.18280  0.18280 CJ03 H7     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.332860   -0.880157    2.800740     1XA   0  0.17440  0.17440 CJ03 H8     14
   14    CJ03B 2-METHYL-BUT-1-ENE-3-ONE, C=CC=O TRANS 
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.41440 -0.41440 CJ03 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.344120     1XA   0 -0.01560 -0.01560 CJ03 C2      2
   2     2 1     4 2     5 1     0 0     0 0     0 0    1.272700    0.000000    2.122210     1XA   0  0.53060  0.53060 CJ03 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.228160   -0.000331    3.354350     1XA   0 -0.55590 -0.55590 CJ03 O1      4
   3     3 1     9 1    10 1    11 1     0 0     0 0    2.601380    0.000346    1.398970     1XA   0 -0.58100 -0.58100 CJ03 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.929491   -0.000078   -0.561451     1XA   0  0.19740  0.19740 CJ03 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.913880    0.000094   -0.583358     1XA   0  0.19350  0.19350 CJ03 H2      7
   3     2 1    14 1    13 1    12 1     0 0     0 0   -1.257120   -0.000147    2.162800     1XA   0 -0.48800 -0.48800 CJ03 C4      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.700710    0.884145    0.762729     1XA   0  0.18870  0.18870 CJ03 H4      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.394610    0.000218    2.146470     1XA   0  0.21410  0.21410 CJ03 H5     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.700940   -0.883056    0.762204     1XA   0  0.18870  0.18870 CJ03 H6     11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.290690    0.876310    2.814840     1XA   0  0.18980  0.18980 CJ03 H3     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.140110   -0.000127    1.519800     1XA   0  0.16230  0.16230 CJ03 H7     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.290600   -0.876738    2.814670     1XA   0  0.18980  0.18980 CJ03 H8     14
   13    CJ04A 2-METHYLPROPENAMIDE, C=C-C=O CIS
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.37870 -0.37870 CJ04 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.340210     1XA   0 -0.03100 -0.03100 CJ04 C2      2
   2     2 1     4 2     5 1     0 0     0 0     0 0    1.340370    0.000000    2.020360     1XA   0  0.75630  0.75630 CJ04 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.404730    0.063784    1.406140     1XA   0 -0.63420 -0.63420 CJ04 O1      4
  25     3 1     9 1    10 1     0 0     0 0     0 0    1.306830   -0.029914    3.391990     1XA   0 -0.92800 -0.92800 CJ04 N1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.924246    0.004591   -0.569112     1XA   0  0.18640  0.18640 CJ04 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.938342    0.000156   -0.542780     1XA   0  0.23790  0.23790 CJ04 H2      7
   3     2 1    13 1    12 1    11 1     0 0     0 0   -1.262330    0.004978    2.157130     1XA   0 -0.53920 -0.53920 CJ04 C4      8
  43     5 1     0 0     0 0     0 0     0 0     0 0    0.485640   -0.326404    3.896880     1XA   0  0.39210  0.39210 CJ04 H4      9
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.200780   -0.159192    3.848180     1XA   0  0.39570  0.39570 CJ04 H5     10
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.290640    0.857754    2.842680     1XA   0  0.18530  0.18530 CJ04 H3     11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.136070    0.066907    1.504900     1XA   0  0.19030  0.19030 CJ04 H6     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.363800   -0.909081    2.753740     1XA   0  0.16700  0.16700 CJ04 H7     13
   13    CJ04B 2-METHYLPROPENAMIDE, C=C-C-O SKEW
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.41710 -0.41710 CJ04 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.342260     1XA   0 -0.02250 -0.02250 CJ04 C2      2
   2     2 1     4 2     5 1     0 0     0 0     0 0    1.281480    0.000000    2.116910     1XA   0  0.73930  0.73930 CJ04 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.377540    0.565495    3.206380     1XA   0 -0.61290 -0.61290 CJ04 O1      4
  25     3 1     9 1    10 1     0 0     0 0     0 0    2.344930   -0.632149    1.520340     1XA   0 -0.91130 -0.91130 CJ04 N1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.928045    0.041308   -0.562073     1XA   0  0.19340  0.19340 CJ04 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.920120   -0.001894   -0.574860     1XA   0  0.19800  0.19800 CJ04 H2      7
   3     2 1    13 1    12 1    11 1     0 0     0 0   -1.240420    0.099632    2.177320     1XA   0 -0.50010 -0.50010 CJ04 C4      8
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.168910   -1.364920    0.848052     1XA   0  0.38440  0.38440 CJ04 H4      9
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.168840   -0.733421    2.100210     1XA   0  0.39320  0.39320 CJ04 H5     10
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.187530    0.990630    2.807200     1XA   0  0.21110  0.21110 CJ04 H3     11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.132670    0.151588    1.549510     1XA   0  0.16760  0.16760 CJ04 H6     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.330590   -0.759478    2.849010     1XA   0  0.17700  0.17700 CJ04 H7     13
   10    CJ05A PROPENAMIDE, C=C-C=O CIS
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.33940 -0.33940 CJ05 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.336450     1XA   0 -0.27470 -0.27470 CJ05 C2      2
   2     2 1     5 1     4 2     0 0     0 0     0 0    1.290910    0.000000    2.083470     1XA   0  0.76040  0.76040 CJ05 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.389260    0.054611    1.533060     1XA   0 -0.63320 -0.63320 CJ05 O1      4
  25     3 1    10 1     9 1     0 0     0 0     0 0    1.156370   -0.025306    3.447410     1XA   0 -0.92050 -0.92050 CJ05 N1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.920087   -0.001030   -0.573689     1XA   0  0.19530  0.19530 CJ05 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.942343    0.004915   -0.537609     1XA   0  0.23610  0.23610 CJ05 H2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.931076    0.001058    1.899240     1XA   0  0.19540  0.19540 CJ05 H3      8
  43     5 1     0 0     0 0     0 0     0 0     0 0    0.287261   -0.298786    3.882190     1XA   0  0.38500  0.38500 CJ05 H4      9
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.003970   -0.157568    3.983630     1XA   0  0.39560  0.39560 CJ05 H5     10
   10    CJ05B PROPENAMIDE, C=C-C=O SKEW
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.37560 -0.37560 CJ05 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.339180     1XA   0 -0.24190 -0.24190 CJ05 C2      2
   2     2 1     5 1     4 2     0 0     0 0     0 0    1.230410    0.000000    2.177830     1XA   0  0.73210  0.73210 CJ05 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.251750    0.529731    3.287690     1XA   0 -0.61010 -0.61010 CJ05 O1      4
  25     3 1    10 1     9 1     0 0     0 0     0 0    2.342610   -0.577726    1.609870     1XA   0 -0.90900 -0.90900 CJ05 N1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.925544    0.048475   -0.563510     1XA   0  0.20240  0.20240 CJ05 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.921105   -0.016121   -0.573827     1XA   0  0.20050  0.20050 CJ05 H2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.925758    0.081565    1.901000     1XA   0  0.22780  0.22780 CJ05 H3      8
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.217000   -1.308030    0.923044     1XA   0  0.38090  0.38090 CJ05 H4      9
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.133550   -0.681462    2.233750     1XA   0  0.39290  0.39290 CJ05 H5     10
   11    CJ06A BUT-1-ENE-3-ONE, C=C-C=O CIS  
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.33110 -0.33110 CJ06 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.338880     1XA   0 -0.27030 -0.27030 CJ06 C2      2
   2     2 1     5 1     4 2     0 0     0 0     0 0    1.281210    0.000000    2.101620     1XA   0  0.53370  0.53370 CJ06 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.371330    0.000437    1.532890     1XA   0 -0.56650 -0.56650 CJ06 O1      4
   3     3 1    11 1    10 1     9 1     0 0     0 0    1.167210   -0.000160    3.606590     1XA   0 -0.57670 -0.57670 CJ06 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.918435    0.000084   -0.576606     1XA   0  0.19580  0.19580 CJ06 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.942085   -0.000127   -0.538965     1XA   0  0.23150  0.23150 CJ06 H2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.930663   -0.000253    1.901830     1XA   0  0.19850  0.19850 CJ06 H3      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.611314   -0.881213    3.943630     1XA   0  0.18690  0.18690 CJ06 H4      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.163320   -0.001713    4.049060     1XA   0  0.21110  0.21110 CJ06 H5     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.613832    0.882280    3.943900     1XA   0  0.18700  0.18700 CJ06 H6     11
   11    CJ06B BUT-1-ENE-3-ONE, C=C-C=O TRANS
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.37420 -0.37420 CJ06 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.340730     1XA   0 -0.23180 -0.23180 CJ06 C2      2
   2     2 1     5 1     4 2     0 0     0 0     0 0    1.218710    0.000000    2.185660     1XA   0  0.53040  0.53040 CJ06 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.104080    0.001229    3.412290     1XA   0 -0.55640 -0.55640 CJ06 O1      4
   3     3 1    11 1    10 1     9 1     0 0     0 0    2.578040   -0.001366    1.523990     1XA   0 -0.58220 -0.58220 CJ06 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.927579    0.000335   -0.562600     1XA   0  0.20490  0.20490 CJ06 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.916823   -0.000312   -0.580112     1XA   0  0.19640  0.19640 CJ06 H2      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.932706    0.000892    1.899320     1XA   0  0.22270  0.22270 CJ06 H3      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.703490    0.881983    0.891326     1XA   0  0.18770  0.18770 CJ06 H4      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.339440   -0.001910    2.303630     1XA   0  0.21490  0.21490 CJ06 H5     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.702100   -0.885064    0.891547     1XA   0  0.18770  0.18770 CJ06 H6     11
    8    CJ07A CIS-ACROLEIN
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.32320 -0.32320 CJ07 C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.339950     1XA   0 -0.27600 -0.27600 CJ07 C2      2
   2     2 1     4 2     8 1     0 0     0 0     0 0    1.272540    0.000000    2.097610     1XA   0  0.31900  0.31900 CJ07 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.381390   -0.001249    1.572790     1XA   0 -0.51700 -0.51700 CJ07 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.918188    0.000093   -0.576513     1XA   0  0.20030  0.20030 CJ07 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.940956   -0.000120   -0.540985     1XA   0  0.23260  0.23260 CJ07 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.925500    0.000194    1.910280     1XA   0  0.20340  0.20340 CJ07 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.178380    0.001173    3.200760     1XA   0  0.16080  0.16080 CJ07 H8      8
    8    CJ07B TRANS-ACROLEIN
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.37010 -0.37010 CJ07 C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.340560     1XA   0 -0.22650 -0.22650 CJ07 C2      2
   2     2 1     4 2     8 1     0 0     0 0     0 0    1.266720    0.000000    2.088310     1XA   0  0.31730  0.31730 CJ07 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.339450    0.002583    3.312010     1XA   0 -0.51570 -0.51570 CJ07 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.916822    0.000513   -0.578912     1XA   0  0.20990  0.20990 CJ07 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.931717   -0.000523   -0.560039     1XA   0  0.19960  0.19960 CJ07 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.916996    0.000598    1.923230     1XA   0  0.22670  0.22670 CJ07 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.182820   -0.002322    1.460670     1XA   0  0.15880  0.15880 CJ07 H8      8
   11    CJ08A 2-METHYL-PROPENAL, C=C-C=O CIS 
   2     6 1     5 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.36970 -0.36970 CJ08 C1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.342060     1XA   0 -0.03590 -0.03590 CJ08 C2      2
   2     2 1     8 1     4 2     0 0     0 0     0 0    1.308670    0.000000    2.050760     1XA   0  0.31970  0.31970 CJ08 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.402720   -0.000589    1.497390     1XA   0 -0.51620 -0.51620 CJ08 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.920130    0.000353   -0.575496     1XA   0  0.19180  0.19180 CJ08 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.940163   -0.000438   -0.541946     1XA   0  0.23050  0.23050 CJ08 H6      6
   3     2 1    11 1    10 1     9 1     0 0     0 0   -1.235410    0.000338    2.194460     1XA   0 -0.52080 -0.52080 CJ08 C4      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.246630    0.000729    3.158980     1XA   0  0.15940  0.15940 CJ08 H8      8
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.267270    0.882125    2.842970     1XA   0  0.17830  0.17830 CJ08 H1      9
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.136340    0.000096    1.577370     1XA   0  0.18470  0.18470 CJ08 H2     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.267380   -0.880877    2.843730     1XA   0  0.17830  0.17830 CJ08 H3     11
   11    CJ08B 2-METHYL-PROPENAL, C=C-C=O TRANS
   2     6 1     5 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.40900 -0.40900 CJ08 C1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.343520     1XA   0 -0.00650 -0.00650 CJ08 C2      2
   2     2 1     8 1     4 2     0 0     0 0     0 0    1.305970    0.000000    2.032690     1XA   0  0.31530  0.31530 CJ08 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.427960   -0.000210    3.253600     1XA   0 -0.51740 -0.51740 CJ08 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.918523   -0.000138   -0.578337     1XA   0  0.20200  0.20200 CJ08 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.930874   -0.000054   -0.561280     1XA   0  0.19630  0.19630 CJ08 H6      6
   3     2 1    11 1    10 1     9 1     0 0     0 0   -1.222650   -0.000036    2.207400     1XA   0 -0.49540 -0.49540 CJ08 C4      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.197090   -0.000519    1.371100     1XA   0  0.16100  0.16100 CJ08 H8      8
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.227510    0.877428    2.859470     1XA   0  0.19260  0.19260 CJ08 H1      9
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.132360   -0.000382    1.603430     1XA   0  0.16840  0.16840 CJ08 H2     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.227380   -0.877277    2.859830     1XA   0  0.19260  0.19260 CJ08 H3     11
   12    CJ09A 2-METHYLPROPENOIC ACID, C=C-C=O TRANS
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.58560 -0.58560 CJ09 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.221900     1XA   0  0.79100  0.79100 CJ09 C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.232120    0.000000    2.049480     1XA   0 -0.04850 -0.04850 CJ09 C3      3
   2     3 2     7 1     8 1     0 0     0 0     0 0    1.161380    0.000256    3.389330     1XA   0 -0.38330 -0.38330 CJ09 C4      4
  16     2 1     6 1     0 0     0 0     0 0     0 0   -1.151410   -0.000142    1.946220     1XA   0 -0.72860 -0.72860 CJ09 O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.868110   -0.000179    1.279450     1XA   0  0.47020  0.47020 CJ09 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.211408    0.000396    3.909550     1XA   0  0.22840  0.22840 CJ09 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.063470    0.000339    3.993420     1XA   0  0.19680  0.19680 CJ09 H8      8
   3     3 1    12 1    11 1    10 1     0 0     0 0    2.514370   -0.000180    1.272460     1XA   0 -0.49030 -0.49030 CJ09 C1      9
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.572970    0.877601    0.623758     1XA   0  0.19100  0.19100 CJ09 H1     10
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.372140   -0.000309    1.948170     1XA   0  0.16800  0.16800 CJ09 H2     11
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.572750   -0.877999    0.623788     1XA   0  0.19100  0.19100 CJ09 H3     12
   12    CJ09B 2-METHYLPROPENOIC ACID, C=C-C=O CIS
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.59390 -0.59390 CJ09 O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.220030     1XA   0  0.78580  0.78580 CJ09 C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.200220    0.000000    2.101320     1XA   0 -0.05050 -0.05050 CJ09 C3      3
   2     3 2     7 1     8 1     0 0     0 0     0 0    2.397270    0.001093    1.496360     1XA   0 -0.37290 -0.37290 CJ09 C4      4
  16     2 1     6 1     0 0     0 0     0 0     0 0   -1.152310    0.000633    1.945330     1XA   0 -0.72400 -0.72400 CJ09 O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.872450    0.000913    1.281160     1XA   0  0.46970  0.46970 CJ09 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.468220    0.001399    0.414389     1XA   0  0.23390  0.23390 CJ09 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.319160    0.001547    2.068810     1XA   0  0.19510  0.19510 CJ09 H8      8
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.006460   -0.000438    3.589140     1XA   0 -0.49120 -0.49120 CJ09 C1      9
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.442121   -0.879566    3.910510     1XA   0  0.18790  0.18790 CJ09 H1     10
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.974110   -0.000287    4.096000     1XA   0  0.17200  0.17200 CJ09 H2     11
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.441706    0.878233    3.911240     1XA   0  0.18800  0.18800 CJ09 H3     12
   19    CJ12A 2-PHENYLPROPENE, C=C-C-C NONPLANAR
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.00730  0.00730 CJ12 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.402870     1XA   0 -0.21740 -0.21740 CJ12 C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.195590    0.000000    2.118060     1XA   0 -0.19820 -0.19820 CJ12 C3      3
   2     3 2     5 1    10 1     0 0     0 0     0 0    2.416410   -0.011266    1.443550     1XA   0 -0.20420 -0.20420 CJ12 C4      4
   2     4 1     6 2    11 1     0 0     0 0     0 0    2.430520   -0.024610    0.048770     1XA   0 -0.19860 -0.19860 CJ12 C5      5
   2     1 1     5 2    13 1     0 0     0 0     0 0    1.234440   -0.025691   -0.666029     1XA   0 -0.22160 -0.22160 CJ12 C6      6
   2     1 1    14 1    12 2     0 0     0 0     0 0   -1.275710    0.019455   -0.752305     1XA   0  0.08280  0.08280 CJ12 C7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.950192   -0.023825    1.931060     1XA   0  0.20900  0.20900 CJ12 H1      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.173450   -0.005789    3.205220     1XA   0  0.20130  0.20130 CJ12 H2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.349990   -0.016066    2.000400     1XA   0  0.20090  0.20090 CJ12 H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.377400   -0.033928   -0.485816     1XA   0  0.20110  0.20110 CJ12 H4     11
   2     7 2    16 1    15 1     0 0     0 0     0 0   -2.300830    0.787180   -0.345141     1XA   0 -0.43370 -0.43370 CJ12 C8     12
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.264520   -0.025536   -1.752620     1XA   0  0.20430  0.20430 CJ12 H5     13
   3     7 1    19 1    18 1    17 1     0 0     0 0   -1.377060   -0.851804   -1.975310     1XA   0 -0.51070 -0.51070 CJ12 C9     14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.213840    1.446870    0.512158     1XA   0  0.18270  0.18270 CJ12 H7     15
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.249820    0.790116   -0.872881     1XA   0  0.17330  0.17330 CJ12 H8     16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.116390   -1.888100   -1.738670     1XA   0  0.17820  0.17820 CJ12 H6     17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.390760   -0.829533   -2.383430     1XA   0  0.17380  0.17380 CJ12 H9     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.693622   -0.518189   -2.762950     1XA   0  0.16970  0.16970 CJ12 H10    19
   19    CJ12J 2-PHENYLPROPENE, PLANAR
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.00860  0.00860 CJ12 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.406350     1XA   0 -0.21100 -0.21100 CJ12 C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.187970    0.000000    2.129470     1XA   0 -0.20090 -0.20090 CJ12 C3      3
   2     3 2     5 1    10 1     0 0     0 0     0 0    2.418110   -0.000044    1.470030     1XA   0 -0.20310 -0.20310 CJ12 C4      4
   2     4 1     6 2    11 1     0 0     0 0     0 0    2.439790   -0.000148    0.078030     1XA   0 -0.19660 -0.19660 CJ12 C5      5
   2     1 1     5 2    13 1     0 0     0 0     0 0    1.247650   -0.000099   -0.645461     1XA   0 -0.23100 -0.23100 CJ12 C6      6
   2     1 1    14 1    12 2     0 0     0 0     0 0   -1.256430    0.000039   -0.791233     1XA   0  0.11180  0.11180 CJ12 C7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.938295    0.000036    1.952680     1XA   0  0.20570  0.20570 CJ12 H1      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.152650   -0.000082    3.216260     1XA   0  0.20140  0.20140 CJ12 H2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.345990    0.000093    2.036190     1XA   0  0.20200  0.20200 CJ12 H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.388560   -0.000293   -0.453228     1XA   0  0.20100  0.20100 CJ12 H4     11
   2     7 2    16 1    15 1     0 0     0 0     0 0   -2.477920    0.000078   -0.227073     1XA   0 -0.44930 -0.44930 CJ12 C8     12
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.300690   -0.000118   -1.729200     1XA   0  0.20850  0.20850 CJ12 H5     13
   3     7 1    19 1    18 1    17 1     0 0     0 0   -1.139270   -0.000120   -2.293810     1XA   0 -0.52920 -0.52920 CJ12 C9     14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.641770    0.000401    0.844158     1XA   0  0.17730  0.17730 CJ12 H7     15
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.371160   -0.000161   -0.843424     1XA   0  0.17750  0.17750 CJ12 H8     16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.601008   -0.882804   -2.653470     1XA   0  0.17430  0.17430 CJ12 H6     17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.131230   -0.000138   -2.751200     1XA   0  0.17870  0.17870 CJ12 H9     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.600936    0.882462   -2.653620     1XA   0  0.17430  0.17430 CJ12 H10    19
   13    CJ13A 1,3-PENTADIENE, C=C-C=C S-TRANS
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.41710 -0.41710 CJ13 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.343020     1XA   0 -0.13390 -0.13390 CJ13 C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.206180    0.000000    2.155350     1XA   0 -0.17950 -0.17950 CJ13 C3      3
   2     3 2     5 1    10 1     0 0     0 0     0 0    1.203320   -0.000135    3.500080     1XA   0 -0.17160 -0.17160 CJ13 C4      4
   3     4 1    11 1    12 1    13 1     0 0     0 0    2.431210    0.000163    4.353420     1XA   0 -0.51150 -0.51150 CJ13 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.922151    0.000116   -0.570489     1XA   0  0.17930  0.17930 CJ13 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926870   -0.000104   -0.566568     1XA   0  0.17430  0.17430 CJ13 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.950157   -0.000108    1.877150     1XA   0  0.18540  0.18540 CJ13 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.159010    0.000067    1.623650     1XA   0  0.18130  0.18130 CJ13 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.244475   -0.000759    4.020130     1XA   0  0.17780  0.17780 CJ13 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.335780    0.000771    3.739510     1XA   0  0.17230  0.17230 CJ13 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.461350   -0.880220    5.004520     1XA   0  0.17170  0.17170 CJ13 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.460630    0.880105    5.005140     1XA   0  0.17170  0.17170 CJ13 H13    13
   13    CJ13B 1,3-PENTADIENE, C=C-C=C GAUCHE 
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.39390 -0.39390 CJ13 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.342010     1XA   0 -0.15220 -0.15220 CJ13 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.209280    0.000000    2.171370     1XA   0 -0.20380 -0.20380 CJ13 C3      3
   2     3 2    10 1     5 1     0 0     0 0     0 0    2.330730   -0.677211    1.872620     1XA   0 -0.15020 -0.15020 CJ13 C4      4
   3     4 1    13 1    12 1    11 1     0 0     0 0    3.579610   -0.654056    2.695740     1XA   0 -0.51240 -0.51240 CJ13 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.923625   -0.030786   -0.567820     1XA   0  0.17590  0.17590 CJ13 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.925923    0.043334   -0.565216     1XA   0  0.17710  0.17710 CJ13 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.954917    0.010911    1.866770     1XA   0  0.18430  0.18430 CJ13 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.175340    0.576727    3.096480     1XA   0  0.17980  0.17980 CJ13 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.340650   -1.298200    0.976933     1XA   0  0.18300  0.18300 CJ13 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.456030   -0.024048    3.580570     1XA   0  0.17120  0.17120 CJ13 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.425400   -0.265859    2.117800     1XA   0  0.17070  0.17070 CJ13 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.855150   -1.660880    3.027170     1XA   0  0.17050  0.17050 CJ13 H13    13
   13    CJ13C 1,3-PENTADIENE, C-C=C-C CIS
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.41130 -0.41130 CJ13 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.343700     1XA   0 -0.14120 -0.14120 CJ13 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.221340    0.000000    2.135430     1XA   0 -0.18730 -0.18730 CJ13 C3      3
   2     3 2    10 1     5 1     0 0     0 0     0 0    1.310960    0.000041    3.480060     1XA   0 -0.17410 -0.17410 CJ13 C4      4
   3     4 1    13 1    12 1    11 1     0 0     0 0    0.184487   -0.000131    4.466740     1XA   0 -0.51390 -0.51390 CJ13 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.922053    0.000484   -0.570874     1XA   0  0.17980  0.17980 CJ13 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926936   -0.000543   -0.566763     1XA   0  0.17610  0.17610 CJ13 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.954069    0.000142    1.865440     1XA   0  0.18900  0.18900 CJ13 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.149600    0.000059    1.564000     1XA   0  0.18390  0.18390 CJ13 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.309860    0.000099    3.914320     1XA   0  0.17980  0.17980 CJ13 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.795387   -0.001462    3.987560     1XA   0  0.17170  0.17170 CJ13 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.240734    0.880416    5.115640     1XA   0  0.17380  0.17380 CJ13 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.242270   -0.879196    5.117460     1XA   0  0.17380  0.17380 CJ13 H13    13
   10    CO03A CIS-PROPIONALDEHYDE 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47180 -0.47180 PROP C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.519670     1XA   0 -0.41800 -0.41800 PROP C2      2
   2     2 1     4 2    10 1     0 0     0 0     0 0    1.384350    0.000000    2.109540     1XA   0  0.33190  0.33190 PROP C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.413480   -0.001050    1.448750     1XA   0 -0.49610 -0.49610 PROP O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.518867    0.879495   -0.385306     1XA   0  0.18190  0.18190 PROP H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517189   -0.880409   -0.385436     1XA   0  0.18190  0.18190 PROP H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021190    0.000990   -0.387414     1XA   0  0.16320  0.16320 PROP H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.530221   -0.872756    1.924400     1XA   0  0.18680  0.18680 PROP H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.530554    0.872482    1.924500     1XA   0  0.18670  0.18670 PROP H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.431440    0.000841    3.218260     1XA   0  0.15360  0.15360 PROP H10    10
   10    CO03B SKEW-PROPIONALDEHYDE
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50290 -0.50290 PROP C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.529780     1XA   0 -0.40890 -0.40890 PROP C2      2
   2     2 1     4 2    10 1     0 0     0 0     0 0    1.403220    0.000000    2.071800     1XA   0  0.34230  0.34230 PROP C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.853550    0.837062    2.840430     1XA   0 -0.49490 -0.49490 PROP O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.459444    0.912161   -0.388850     1XA   0  0.18110  0.18110 PROP H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.555955   -0.855385   -0.394552     1XA   0  0.16670  0.16670 PROP H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.020010   -0.056774   -0.386177     1XA   0  0.18290  0.18290 PROP H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.504638   -0.902774    1.897890     1XA   0  0.18440  0.18440 PROP H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.520577    0.870814    1.936060     1XA   0  0.20580  0.20580 PROP H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.043650   -0.833694    1.710870     1XA   0  0.14360  0.14360 PROP H10    10
   13    CO05A N-BUTANONE C-C-C=O CIS
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46780 -0.46780 METE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.519770     1XA   0 -0.41010 -0.41010 METE C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.394800    0.000000    2.113840     1XA   0  0.53190  0.53190 METE C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    1.489120   -0.016690    3.622940     1XA   0 -0.57070 -0.57070 METE C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.397100    0.011902    1.405820     1XA   0 -0.54420 -0.54420 METE O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517288    0.880321   -0.385609     1XA   0  0.18040  0.18040 METE H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.518929   -0.879370   -0.385747     1XA   0  0.17980  0.17980 METE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.022420   -0.001054   -0.386017     1XA   0  0.15880  0.15880 METE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.536619   -0.872009    1.916740     1XA   0  0.18130  0.18130 METE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.535136    0.873254    1.916190     1XA   0  0.18190  0.18190 METE H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.007230   -0.914440    4.023120     1XA   0  0.18470  0.18470 METE H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.537400    0.000835    3.922220     1XA   0  0.21010  0.21010 METE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.968970    0.847624    4.047750     1XA   0  0.18390  0.18390 METE H13    13
   13    CO05B N-BUTANONE C-C-C=O SKEW
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49700 -0.49700 METE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.532270     1XA   0 -0.39430 -0.39430 METE C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.424850    0.000000    2.046670     1XA   0  0.53110  0.53110 METE C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    2.053520   -1.343110    2.335900     1XA   0 -0.57630 -0.57630 METE C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.045620    1.050170    2.183050     1XA   0 -0.54650 -0.54650 METE O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.528245    0.880426   -0.372996     1XA   0  0.19180  0.19180 METE H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.493177   -0.890793   -0.399119     1XA   0  0.16260  0.16260 METE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021390    0.020371   -0.387446     1XA   0  0.17740  0.17740 METE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.545991   -0.869912    1.912380     1XA   0  0.16860  0.16860 METE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.486919    0.905706    1.903500     1XA   0  0.20280  0.20280 METE H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.919260   -2.024970    1.490450     1XA   0  0.18220  0.18220 METE H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.115180   -1.214410    2.547140     1XA   0  0.20920  0.20920 METE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.561750   -1.799980    3.201220     1XA   0  0.18830  0.18830 METE H13    13
   13    CO05J N-BUTANONE, C-C-C=O = 0 DEG
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46780 -0.46780 CO05 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.520000     1XA   0 -0.41020 -0.41020 CO05 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.394740    0.000000    2.113810     1XA   0  0.53190  0.53190 CO05 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    1.488950   -0.000044    3.623000     1XA   0 -0.57080 -0.57080 CO05 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.397030    0.000000    1.405910     1XA   0 -0.54410 -0.54410 CO05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517130    0.880237   -0.385660     1XA   0  0.18010  0.18010 CO05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.518256   -0.879535   -0.385844     1XA   0  0.18010  0.18010 CO05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.022760   -0.000705   -0.385166     1XA   0  0.15870  0.15870 CO05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.535808   -0.872579    1.916440     1XA   0  0.18160  0.18160 CO05 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.535482    0.872872    1.916290     1XA   0  0.18160  0.18160 CO05 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.988797   -0.881892    4.035560     1XA   0  0.18440  0.18440 CO05 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.537500    0.000838    3.921540     1XA   0  0.21010  0.21010 CO05 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.987282    0.880831    4.035810     1XA   0  0.18430  0.18430 CO05 H13    13
   13    CO05K N-BUTANONE, C-C-C=O = 30 DEG
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47660 -0.47660 CO05 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.522420     1XA   0 -0.40820 -0.40820 CO05 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.401380    0.000000    2.105770     1XA   0  0.53530  0.53530 CO05 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    1.574410   -0.632620    3.466160     1XA   0 -0.57330 -0.57330 CO05 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.338750    0.524361    1.512210     1XA   0 -0.54760 -0.54760 CO05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.571592    0.848310   -0.378071     1XA   0  0.19650  0.19650 CO05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.462825   -0.911718   -0.385304     1XA   0  0.16640  0.16640 CO05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019180    0.057907   -0.389631     1XA   0  0.16220  0.16220 CO05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.561280   -0.853416    1.919330     1XA   0  0.17210  0.17210 CO05 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.501828    0.897712    1.909000     1XA   0  0.19360  0.19360 CO05 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.404730   -1.712210    3.396650     1XA   0  0.18770  0.18770 CO05 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.583000   -0.444704    3.834760     1XA   0  0.20910  0.20910 CO05 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.837001   -0.234206    4.170250     1XA   0  0.18270  0.18270 CO05 H13    13
   13    CO05L N-BUTANONE, C-C-C=O = 60 DEG
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48890 -0.48890 CO05 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.529100     1XA   0 -0.39790 -0.39790 CO05 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.422650    0.000000    2.059910     1XA   0  0.53390  0.53390 CO05 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    1.848840   -1.165410    2.918620     1XA   0 -0.57560 -0.57560 CO05 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.189040    0.917218    1.780640     1XA   0 -0.55010 -0.55010 CO05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.569607    0.855701   -0.366642     1XA   0  0.19940  0.19940 CO05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.460494   -0.911274   -0.391742     1XA   0  0.16160  0.16160 CO05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018250    0.060124   -0.391431     1XA   0  0.17010  0.17010 CO05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.558715   -0.856056    1.919960     1XA   0  0.16840  0.16840 CO05 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.485488    0.910135    1.898140     1XA   0  0.19960  0.19960 CO05 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.712870   -2.103920    2.370860     1XA   0  0.18450  0.18450 CO05 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.893860   -1.050880    3.206820     1XA   0  0.20870  0.20870 CO05 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.219690   -1.220830    3.813150     1XA   0  0.18630  0.18630 CO05 H13    13
   13    CO05M N-BUTANONE, C-C-C=O = 90 DEG 
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49800 -0.49800 CO05 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.532590     1XA   0 -0.39510 -0.39510 CO05 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.422270    0.000000    2.052540     1XA   0  0.53140  0.53140 CO05 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    2.081550   -1.344770    2.255130     1XA   0 -0.57630 -0.57630 CO05 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.016300    1.051850    2.269700     1XA   0 -0.54570 -0.54570 CO05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.529633    0.879103   -0.374633     1XA   0  0.19010  0.19010 CO05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.489359   -0.892098   -0.400433     1XA   0  0.16300  0.16300 CO05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021850    0.023945   -0.386163     1XA   0  0.17820  0.17820 CO05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.543444   -0.873174    1.909740     1XA   0  0.16910  0.16910 CO05 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.489621    0.903159    1.905820     1XA   0  0.20340  0.20340 CO05 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.941300   -1.985580    1.379440     1XA   0  0.18150  0.18150 CO05 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.144980   -1.206740    2.450920     1XA   0  0.20940  0.20940 CO05 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.617880   -1.854130    3.106710     1XA   0  0.18910  0.18910 CO05 H13    13
   13    CO05N N-BUTANONE, C-C-C=O = 120 DEG
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50240 -0.50240 CO05 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.530630     1XA   0 -0.40280 -0.40280 CO05 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.397550    0.000000    2.113780     1XA   0  0.53750  0.53750 CO05 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    2.305640   -1.150300    1.736730     1XA   0 -0.57890 -0.57890 CO05 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.788220    0.906329    2.843790     1XA   0 -0.54380 -0.54380 CO05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.561780    0.854366   -0.387305     1XA   0  0.17790  0.17790 CO05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.443249   -0.913094   -0.404329     1XA   0  0.16660  0.16660 CO05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021850    0.070420   -0.380391     1XA   0  0.18050  0.18050 CO05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.531905   -0.886714    1.898200     1XA   0  0.17780  0.17780 CO05 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.510310    0.884361    1.920090     1XA   0  0.20560  0.20560 CO05 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.674660   -1.013230    0.715283     1XA   0  0.19420  0.19420 CO05 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.158030   -1.170440    2.416290     1XA   0  0.21070  0.21070 CO05 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.774170   -2.105640    1.769130     1XA   0  0.17710  0.17710 CO05 H13    13
   13    CO05O N-BUTANONE, C-C-C=O = 150 DEG
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50050 -0.50050 CO05 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.526210     1XA   0 -0.40570 -0.40570 CO05 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.366680    0.000000    2.187930     1XA   0  0.53980  0.53980 CO05 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    2.496250   -0.723855    1.491520     1XA   0 -0.58320 -0.58320 CO05 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.528790    0.528695    3.283830     1XA   0 -0.54830 -0.54830 CO05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.523971    0.873761   -0.397184     1XA   0  0.16980  0.16980 CO05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.476229   -0.895279   -0.405717     1XA   0  0.16640  0.16640 CO05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025080    0.029156   -0.377598     1XA   0  0.17920  0.17920 CO05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.518570   -0.897058    1.892050     1XA   0  0.19140  0.19140 CO05 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.546544    0.857524    1.928150     1XA   0  0.20670  0.20670 CO05 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.754630   -0.225240    0.552601     1XA   0  0.19020  0.19020 CO05 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.366080   -0.734539    2.148370     1XA   0  0.21160  0.21160 CO05 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.204580   -1.749760    1.244880     1XA   0  0.18260  0.18260 CO05 H13    13
   13    CO05P N-BUTANONE, C-C-C=O = 180 DEG
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49800 -0.49800 CO05 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.524210     1XA   0 -0.40160 -0.40160 CO05 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.353310    0.000000    2.224090     1XA   0  0.52850  0.52850 CO05 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    2.618000    0.000202    1.397460     1XA   0 -0.58140 -0.58140 CO05 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.396430    0.000000    3.450710     1XA   0 -0.54920 -0.54920 CO05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.497567    0.884370   -0.405400     1XA   0  0.16550  0.16550 CO05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.497395   -0.884477   -0.405416     1XA   0  0.16550  0.16550 CO05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.026670    0.000111   -0.374771     1XA   0  0.17850  0.17850 CO05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.541939   -0.871710    1.908810     1XA   0  0.20360  0.20360 CO05 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.541785    0.871801    1.908770     1XA   0  0.20360  0.20360 CO05 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.658750    0.880859    0.749418     1XA   0  0.18650  0.18650 CO05 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.475120    0.000196    2.070810     1XA   0  0.21210  0.21210 CO05 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.658840   -0.880338    0.749200     1XA   0  0.18650  0.18650 CO05 H13    13
   16    CO06A METHYL ISOPROPYL KETONE, O=C-C(CH3)2-H TRANS
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48980 -0.48980 CO05 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.533890     1XA   0 -0.24740 -0.24740 CO05 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.445240    0.000000    2.005370     1XA   0  0.54030  0.54030 CO05 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    2.107530   -1.344790    2.194770     1XA   0 -0.57180 -0.57180 CO05 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.050900    1.050260    2.200270     1XA   0 -0.55310 -0.55310 CO05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.483454    0.908986   -0.369201     1XA   0  0.18500  0.18500 CO05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.531756   -0.863277   -0.411033     1XA   0  0.16410  0.16410 CO05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025380   -0.023822   -0.379377     1XA   0  0.17550  0.17550 CO05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.475272   -0.927135    1.880450     1XA   0  0.16960  0.16960 CO05 H9      9
   3     2 1    14 1    15 1    16 1     0 0     0 0   -0.754872    1.202750    2.084250     1XA   0 -0.46970 -0.46970 CO05 C10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.919760   -1.999890    1.339050     1XA   0  0.18180  0.18180 CO05 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.180240   -1.211080    2.337150     1XA   0  0.20880  0.20880 CO05 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.683220   -1.835180    3.077590     1XA   0  0.18960  0.18960 CO05 H13    13
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.270191    2.126320    1.762280     1XA   0  0.19220  0.19220 CO05 HC14   14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.788910    1.201950    1.728040     1XA   0  0.15810  0.15810 CO05 HC15   15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.767518    1.195590    3.177510     1XA   0  0.16680  0.16680 CO05 HC16   16
   16    CO06B METHYL ISPROPYL KETONE, O=C-C(CH3)2-H CIS
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49420 -0.49420 CO05 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.527010     1XA   0 -0.24760 -0.24760 CO05 C2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    1.396980    0.000000    2.124540     1XA   0  0.54680  0.54680 CO05 C3      3
   3     3 1    11 1    12 1    13 1     0 0     0 0    2.439230    0.909809    1.511180     1XA   0 -0.58220 -0.58220 CO05 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.663600   -0.704765    3.094250     1XA   0 -0.55160 -0.55160 CO05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.417713    0.928781   -0.399079     1XA   0  0.16220  0.16220 CO05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.577105   -0.837613   -0.403181     1XA   0  0.17260  0.17260 CO05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024480   -0.089107   -0.372957     1XA   0  0.17550  0.17550 CO05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.466796   -0.921048    1.893170     1XA   0  0.20400  0.20400 CO05 H9      9
   3     2 1    14 1    15 1    16 1     0 0     0 0   -0.783179    1.192820    2.085580     1XA   0 -0.49320 -0.49320 CO05 C10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.040100    1.908330    1.312760     1XA   0  0.18100  0.18100 CO05 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.290780    0.976780    2.188910     1XA   0  0.21090  0.21090 CO05 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.777450    0.496639    0.555512     1XA   0  0.19320  0.19320 CO05 H13    13
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.341693    2.141540    1.764910     1XA   0  0.15880  0.15880 CO05 HC14   14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.816200    1.166940    1.726520     1XA   0  0.17550  0.17550 CO05 HC15   15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.799636    1.170820    3.178610     1XA   0  0.18840  0.18840 CO05 HC16   16
   13    CO07A BUTYRALDEHYDE, C-C-C-C ANTI   
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.29660 -0.29660 CO07 C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.520600     1XA   0 -0.42120 -0.42120 CO07 C2      2
   2     2 1    10 1     4 2     0 0     0 0     0 0    1.377880    0.000000    2.124740     1XA   0  0.33320  0.33320 CO07 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.414530   -0.001119    1.475120     1XA   0 -0.49740 -0.49740 CO07 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.555199    0.873164   -0.356020     1XA   0  0.17920  0.17920 CO07 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.554671   -0.873659   -0.355716     1XA   0  0.17930  0.17930 CO07 H6      6
   3     1 1    13 1    12 1    11 1     0 0     0 0   -1.410810    0.000193   -0.576369     1XA   0 -0.48240 -0.48240 CO07 C4      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.537764   -0.873161    1.918030     1XA   0  0.18500  0.18500 CO07 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.537951    0.873030    1.918140     1XA   0  0.18490  0.18490 CO07 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.414300    0.000689    3.234240     1XA   0  0.15450  0.15450 CO07 H10    10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.390230   -0.000137   -1.669390     1XA   0  0.17030  0.17030 CO07 H1     11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.968960   -0.883367   -0.252211     1XA   0  0.15560  0.15560 CO07 H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.968440    0.884238   -0.252671     1XA   0  0.15560  0.15560 CO07 H3     13
   13    CO07B BUTYRALDEHYDE, C-C-C-C GAUCHE
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.30020 -0.30020 CO07 C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.522940     1XA   0 -0.42200 -0.42200 CO07 C2      2
   2     2 1    10 1     4 2     0 0     0 0     0 0    1.375530    0.000000    2.135760     1XA   0  0.33150  0.33150 CO07 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.417530   -0.111383    1.504190     1XA   0 -0.49900 -0.49900 CO07 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.647915   -0.808228   -0.352290     1XA   0  0.18550  0.18550 CO07 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.012270   -0.224937   -0.352532     1XA   0  0.16130  0.16130 CO07 H6      6
   3     1 1    13 1    12 1    11 1     0 0     0 0    0.466585    1.326310   -0.590686     1XA   0 -0.49100 -0.49100 CO07 C4      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.520587   -0.882114    1.924100     1XA   0  0.19260  0.19260 CO07 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.548395    0.864824    1.922260     1XA   0  0.18300  0.18300 CO07 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.402440    0.089492    3.241960     1XA   0  0.15510  0.15510 CO07 H10    10
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.427949    1.302190   -1.683010     1XA   0  0.16420  0.16420 CO07 H1     11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.171327    2.149030   -0.252493     1XA   0  0.14720  0.14720 CO07 H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.494700    1.541330   -0.294621     1XA   0  0.19200  0.19200 CO07 H3     13
   11    CO08A BUT-3-ENEAL C=C-C-C SK, C-C-C=O CIS
   2     6 2     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.09820 -0.09820 CO08 C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.495450     1XA   0 -0.46780 -0.46780 CO08 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.386930    0.000000    2.091410     1XA   0  0.33270  0.33270 CO08 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.418420    0.077853    1.440800     1XA   0 -0.48880 -0.48880 CO08 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.595774    0.770710   -0.482468     1XA   0  0.20820  0.20820 CO08 H5      5
   2     1 2    11 1    10 1     0 0     0 0     0 0   -0.675776   -0.882280   -0.741686     1XA   0 -0.39770 -0.39770 CO08 C4      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.546385   -0.865379    1.893850     1XA   0  0.19950  0.19950 CO08 H8      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.517007    0.885558    1.897180     1XA   0  0.20070  0.20070 CO08 H9      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.423810   -0.064795    3.198700     1XA   0  0.15580  0.15580 CO08 H10     9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.655606   -0.846112   -1.825360     1XA   0  0.18420  0.18420 CO08 H2     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.269230   -1.672530   -0.290627     1XA   0  0.17140  0.17140 CO08 H3     11
   11    CO08B BUT-3-ENEAL C=C-C-C SK-, C-C-C=O SK+ 
   2     6 2     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.15720 -0.15720 CO08 C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.501840     1XA   0 -0.44630 -0.44630 CO08 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.411440    0.000000    2.039680     1XA   0  0.34870  0.34870 CO08 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.832030    0.794352    2.867030     1XA   0 -0.49330 -0.49330 CO08 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.427640   -0.873593   -0.490462     1XA   0  0.18990  0.18990 CO08 H5      5
   2     1 2    11 1    10 1     0 0     0 0     0 0   -0.473167    1.004910   -0.743817     1XA   0 -0.37650 -0.37650 CO08 C4      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.502093   -0.903706    1.877140     1XA   0  0.19820  0.19820 CO08 H8      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.518744    0.873980    1.905170     1XA   0  0.21630  0.21630 CO08 H9      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.074870   -0.786981    1.624400     1XA   0  0.14790  0.14790 CO08 H10     9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.447132    0.969412   -1.827480     1XA   0  0.18670  0.18670 CO08 H2     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.905737    1.892180   -0.291263     1XA   0  0.18570  0.18570 CO08 H3     11
   11    CO08C BUT-3-ENEAL C=C-C-C SK+, C-C-C=O SK+
   2     6 2     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.15500 -0.15500 CO08 C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.502640     1XA   0 -0.44490 -0.44490 CO08 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.427430    0.000000    2.001620     1XA   0  0.33620  0.33620 CO08 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.938830    0.912521    2.632540     1XA   0 -0.48980 -0.48980 CO08 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.316555    0.923937   -0.481130     1XA   0  0.20420  0.20420 CO08 H5      5
   2     1 2    11 1    10 1     0 0     0 0     0 0   -0.316662   -1.061420   -0.749563     1XA   0 -0.38320 -0.38320 CO08 C4      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.500214   -0.903841    1.872660     1XA   0  0.19390  0.19390 CO08 H8      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.503635    0.880434    1.912440     1XA   0  0.21490  0.21490 CO08 H9      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.012260   -0.901614    1.725930     1XA   0  0.15570  0.15570 CO08 H10     9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.276429   -1.023900   -1.832780     1XA   0  0.18910  0.18910 CO08 H2     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.638080   -1.998300   -0.303497     1XA   0  0.17900  0.17900 CO08 H3     11
   14    CO09A 3-METHYL-BUT-3-ENAL, C=C-C-C SK, CCC=O CIS
   2     6 2     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.14380  0.14380 CO09 C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.502260     1XA   0 -0.47630 -0.47630 CO09 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.377530    0.000000    2.123270     1XA   0  0.33590  0.33590 CO09 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.429120   -0.010642    1.500900     1XA   0 -0.48960 -0.48960 CO09 O4      4
   3     1 1    12 1    13 1    14 1     0 0     0 0    0.493204    1.250280   -0.669484     1XA   0 -0.52290 -0.52290 CO09 C5      5
   2     1 2    11 1    10 1     0 0     0 0     0 0   -0.430387   -1.066420   -0.686322     1XA   0 -0.43270 -0.43270 CO09 C4      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.533995   -0.873815    1.900840     1XA   0  0.20440  0.20440 CO09 H8      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.532586    0.877957    1.899880     1XA   0  0.19450  0.19450 CO09 H9      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.384520    0.002206    3.233610     1XA   0  0.15540  0.15540 CO09 H10     9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.435195   -1.077900   -1.771730     1XA   0  0.17710  0.17710 CO09 H2     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.784444   -1.963660   -0.187634     1XA   0  0.16990  0.16990 CO09 H3     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.539240    1.433180   -0.410609     1XA   0  0.20890  0.20890 CO09 H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.412328    1.172510   -1.756300     1XA   0  0.17350  0.17350 CO09 H4     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.088122    2.120610   -0.343978     1XA   0  0.15810  0.15810 CO09 H5     14
   14    CO09B 3-METHYL-BUT-3-ENEAL C=CCC SK, CCC=O SK 
   2     6 2     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.07100  0.07100 CO09 C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.511940     1XA   0 -0.43670 -0.43670 CO09 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.441440    0.000000    1.960940     1XA   0  0.33020  0.33020 CO09 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.049730    1.000550    2.313130     1XA   0 -0.49380 -0.49380 CO09 O4      4
   3     1 1    12 1    13 1    14 1     0 0     0 0    0.336282    1.311910   -0.648177     1XA   0 -0.51170 -0.51170 CO09 C5      5
   2     1 2    11 1    10 1     0 0     0 0     0 0   -0.239573   -1.120570   -0.695119     1XA   0 -0.42540 -0.42540 CO09 C4      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.504045   -0.893971    1.894940     1XA   0  0.19210  0.19210 CO09 H8      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.488797    0.895234    1.909430     1XA   0  0.21070  0.21070 CO09 H9      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.952220   -0.982743    1.895920     1XA   0  0.15950  0.15950 CO09 H10     9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.206791   -1.131680   -1.780190     1XA   0  0.18160  0.18160 CO09 H2     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.489030   -2.056250   -0.203962     1XA   0  0.17480  0.17480 CO09 H3     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.280370    1.709700   -0.261902     1XA   0  0.19700  0.19700 CO09 H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.416570    1.210280   -1.732900     1XA   0  0.17510  0.17510 CO09 H4     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.435791    2.056730   -0.426448     1XA   0  0.17540  0.17540 CO09 H5     14
   13    CO10A ISOBUTYRALDEHYDE, H-C2-C4-H GAUCHE 
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46460 -0.46460 PRCH C1      1
   3     1 1     3 1     4 1    10 1     0 0     0 0    0.000000    0.000000    1.520060     1XA   0 -0.26120 -0.26120 PRCH C2      2
   3     2 1    11 1    12 1    13 1     0 0     0 0    1.413770    0.000000    2.110020     1XA   0 -0.49380 -0.49380 PRCH C3      3
   2     2 1     5 2     6 1     0 0     0 0     0 0   -0.760371    1.178590    2.074640     1XA   0  0.34150  0.34150 PRCH C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -1.291090    2.047820    1.397350     1XA   0 -0.49960 -0.49960 PRCH O1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.805339    1.228460    3.184210     1XA   0  0.15200  0.15200 PRCH H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018560    0.004812   -0.393518     1XA   0  0.18360  0.18360 PRCH H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.504165    0.892115   -0.379592     1XA   0  0.17610  0.17610 PRCH H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.519652   -0.882197   -0.383214     1XA   0  0.15920  0.15920 PRCH H4      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.517843   -0.896991    1.893050     1XA   0  0.18310  0.18310 PRCH H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.395460    0.016860    3.204090     1XA   0  0.16730  0.16730 PRCH H6     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.956650   -0.894957    1.795830     1XA   0  0.18040  0.18040 PRCH H7     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.971510    0.875134    1.763400     1XA   0  0.17600  0.17600 PRCH H8     13
   13    CO10B ISOBUTYRALDEHYDE, H-C2-C4-H ANTI 
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49620 -0.49620 PRCH C1      1
   3     1 1     3 1     4 1    10 1     0 0     0 0    0.000000    0.000000    1.529540     1XA   0 -0.25420 -0.25420 PRCH C2      2
   3     2 1    11 1    12 1    13 1     0 0     0 0    1.424770    0.000000    2.085750     1XA   0 -0.49630 -0.49630 PRCH C3      3
   2     2 1     5 2     6 1     0 0     0 0     0 0   -0.726745    1.221940    2.026310     1XA   0  0.35240  0.35240 PRCH C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -1.735960    1.208120    2.716230     1XA   0 -0.49980 -0.49980 PRCH O1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.269918    2.188050    1.714200     1XA   0  0.14230  0.14230 PRCH H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.017790   -0.032234   -0.398349     1XA   0  0.18290  0.18290 PRCH H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.491849    0.898121   -0.388013     1XA   0  0.16250  0.16250 PRCH H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.543279   -0.869631   -0.379708     1XA   0  0.17840  0.17840 PRCH H4      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.550012   -0.868960    1.905340     1XA   0  0.20430  0.20430 PRCH H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.425680   -0.032536    3.178700     1XA   0  0.18290  0.18290 PRCH H6     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.976260   -0.869424    1.717520     1XA   0  0.17840  0.17840 PRCH H7     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.964920    0.898336    1.768970     1XA   0  0.16250  0.16250 PRCH H8     13
   13    CO10J ISOBUTYRALDEHYDE, H-C2-C4-H = 0 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48270 -0.48270 PRCH C1      1
   3     1 1     3 1     4 1    10 1     0 0     0 0    0.000000    0.000000    1.529810     1XA   0 -0.23470 -0.23470 PRCH C2      2
   3     2 1    11 1    12 1    13 1     0 0     0 0    1.426530    0.000000    2.082390     1XA   0 -0.48270 -0.48270 PRCH C3      3
   2     2 1     5 2     6 1     0 0     0 0     0 0   -0.728514    1.229190    2.028930     1XA   0  0.31770  0.31770 PRCH C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -0.353210    2.366040    1.771930     1XA   0 -0.50240 -0.50240 PRCH O1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.634690    1.070030    2.649740     1XA   0  0.16080  0.16080 PRCH H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.016850   -0.024762   -0.402494     1XA   0  0.16670  0.16670 PRCH H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.490338    0.905352   -0.365536     1XA   0  0.19280  0.19280 PRCH H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.538813   -0.871514   -0.381513     1XA   0  0.16880  0.16880 PRCH H4      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.533864   -0.885297    1.895550     1XA   0  0.16770  0.16770 PRCH H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.434550   -0.024765    3.175980     1XA   0  0.16670  0.16670 PRCH H6     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.976900   -0.871536    1.717790     1XA   0  0.16880  0.16880 PRCH H7     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.944550    0.905347    1.757220     1XA   0  0.19280  0.19280 PRCH H8     13
   13    CO10K ISOBUTYRALDEHYDE, H-C2-C4-H = 30 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47060 -0.47060 PRCH C1      1
   3     1 1     3 1     4 1    10 1     0 0     0 0    0.000000    0.000000    1.521580     1XA   0 -0.24650 -0.24650 PRCH C2      2
   3     2 1    11 1    12 1    13 1     0 0     0 0    1.426690    0.000000    2.090380     1XA   0 -0.49210 -0.49210 PRCH C3      3
   2     2 1     5 2     6 1     0 0     0 0     0 0   -0.706197    1.212480    2.077690     1XA   0  0.32860  0.32860 PRCH C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -0.756263    2.293390    1.506130     1XA   0 -0.50080 -0.50080 PRCH O1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.178710    1.085470    3.074950     1XA   0  0.15650  0.15650 PRCH H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018930   -0.012534   -0.395593     1XA   0  0.17130  0.17130 PRCH H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.492524    0.899500   -0.374397     1XA   0  0.19040  0.19040 PRCH H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.529781   -0.876410   -0.382806     1XA   0  0.16150  0.16150 PRCH H4      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.512903   -0.888320    1.912940     1XA   0  0.17250  0.17250 PRCH H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.427750    0.012652    3.184710     1XA   0  0.16780  0.16780 PRCH H6     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.964840   -0.893138    1.761860     1XA   0  0.17760  0.17760 PRCH H7     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.968440    0.881491    1.736270     1XA   0  0.18380  0.18380 PRCH H8     13
   13    CO10L ISOBUTYRALDEHYDE, H-C2-C4-H = 60 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46460 -0.46460 PRCH C1      1
   3     1 1     3 1     4 1    10 1     0 0     0 0    0.000000    0.000000    1.520080     1XA   0 -0.26120 -0.26120 PRCH C2      2
   3     2 1    11 1    12 1    13 1     0 0     0 0    1.413850    0.000000    2.109860     1XA   0 -0.49380 -0.49380 PRCH C3      3
   2     2 1     5 2     6 1     0 0     0 0     0 0   -0.760350    1.178480    2.074820     1XA   0  0.34150  0.34150 PRCH C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -1.292180    2.047020    1.397490     1XA   0 -0.49960 -0.49960 PRCH O1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.804077    1.229090    3.184400     1XA   0  0.15200  0.15200 PRCH H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018580    0.004520   -0.393429     1XA   0  0.18360  0.18360 PRCH H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.503956    0.892162   -0.379693     1XA   0  0.17610  0.17610 PRCH H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.519858   -0.882155   -0.383075     1XA   0  0.15920  0.15920 PRCH H4      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.517881   -0.896987    1.892990     1XA   0  0.18310  0.18310 PRCH H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.395820    0.018183    3.203900     1XA   0  0.16730  0.16730 PRCH H6     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.956090   -0.895678    1.796510     1XA   0  0.18040  0.18040 PRCH H7     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.972020    0.874337    1.761990     1XA   0  0.17600  0.17600 PRCH H8     13
   13    CO10M ISOBUTYRALDEHYDE, H-C2-C4-H = 90 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47090 -0.47090 PRCH C1      1
   3     1 1     3 1     4 1    10 1     0 0     0 0    0.000000    0.000000    1.524420     1XA   0 -0.25870 -0.25870 PRCH C2      2
   3     2 1    11 1    12 1    13 1     0 0     0 0    1.404700    0.000000    2.119510     1XA   0 -0.49450 -0.49450 PRCH C3      3
   2     2 1     5 2     6 1     0 0     0 0     0 0   -0.806155    1.163620    2.060580     1XA   0  0.33920  0.33920 PRCH C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -1.719670    1.706580    1.455820     1XA   0 -0.50280 -0.50280 PRCH O1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.512391    1.526980    3.069250     1XA   0  0.15380  0.15380 PRCH H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.020200    0.022160   -0.385974     1XA   0  0.19770  0.19770 PRCH H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.521621    0.883236   -0.380240     1XA   0  0.16490  0.16490 PRCH H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.505958   -0.889392   -0.384551     1XA   0  0.16170  0.16170 PRCH H4      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.530043   -0.903290    1.865540     1XA   0  0.19470  0.19470 PRCH H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.379120    0.003378    3.213540     1XA   0  0.16640  0.16640 PRCH H6     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.958940   -0.885579    1.798870     1XA   0  0.17920  0.17920 PRCH H7     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.962120    0.882423    1.789780     1XA   0  0.16950  0.16950 PRCH H8     13
   13    CO10N ISOBUTYRALDEHYDE, H-C2-C4-H = 120 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48170 -0.48170 PRCH C1      1
   3     1 1     3 1     4 1    10 1     0 0     0 0    0.000000    0.000000    1.529900     1XA   0 -0.24390 -0.24390 PRCH C2      2
   3     2 1    11 1    12 1    13 1     0 0     0 0    1.406560    0.000000    2.114580     1XA   0 -0.49700 -0.49700 PRCH C3      3
   2     2 1     5 2     6 1     0 0     0 0     0 0   -0.806499    1.181170    2.031040     1XA   0  0.33150  0.33150 PRCH C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -1.965140    1.392950    1.702250     1XA   0 -0.50590 -0.50590 PRCH O1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.284998    1.879960    2.721010     1XA   0  0.15560  0.15560 PRCH H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.023980    0.022355   -0.377825     1XA   0  0.20050  0.20050 PRCH H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.528687    0.877809   -0.384724     1XA   0  0.16130  0.16130 PRCH H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.500111   -0.893000   -0.384156     1XA   0  0.16820  0.16820 PRCH H4      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.539269   -0.895693    1.867130     1XA   0  0.20150  0.20150 PRCH H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.387830   -0.004532    3.208660     1XA   0  0.16820  0.16820 PRCH H6     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.962790   -0.881176    1.784860     1XA   0  0.17760  0.17760 PRCH H7     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.960860    0.886174    1.788830     1XA   0  0.16400  0.16400 PRCH H8     13
   13    CO10O ISOBUTYRALDEHYDE, H-C2-C4-H = 150 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49070 -0.49070 PRCH C1      1
   3     1 1     3 1     4 1    10 1     0 0     0 0    0.000000    0.000000    1.532180     1XA   0 -0.24610 -0.24610 PRCH C2      2
   3     2 1    11 1    12 1    13 1     0 0     0 0    1.416350    0.000000    2.097760     1XA   0 -0.49740 -0.49740 PRCH C3      3
   2     2 1     5 2     6 1     0 0     0 0     0 0   -0.772077    1.209720    2.001290     1XA   0  0.34350  0.34350 PRCH C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -1.986730    1.235190    2.140030     1XA   0 -0.50470 -0.50470 PRCH O1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.163556    2.119990    2.198260     1XA   0  0.14750  0.14750 PRCH H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.022120   -0.023392   -0.385712     1XA   0  0.19260  0.19260 PRCH H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.495010    0.896255   -0.388218     1XA   0  0.16230  0.16230 PRCH H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.537213   -0.873052   -0.380691     1XA   0  0.17540  0.17540 PRCH H4      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.548657   -0.878196    1.890360     1XA   0  0.20380  0.20380 PRCH H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.412920   -0.008568    3.191670     1XA   0  0.17420  0.17420 PRCH H6     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.966150   -0.880655    1.755310     1XA   0  0.17770  0.17770 PRCH H7     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.966570    0.886758    1.766550     1XA   0  0.16190  0.16190 PRCH H8     13
   13    CO10P ISOBUTYRALDEHYDE, H-C2-C4-H = 180 DEG
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49620 -0.49620 PRCH C1      1
   3     1 1     3 1     4 1    10 1     0 0     0 0    0.000000    0.000000    1.529540     1XA   0 -0.25420 -0.25420 PRCH C2      2
   3     2 1    11 1    12 1    13 1     0 0     0 0    1.424760    0.000000    2.085750     1XA   0 -0.49630 -0.49630 PRCH C3      3
   2     2 1     5 2     6 1     0 0     0 0     0 0   -0.726737    1.221940    2.026300     1XA   0  0.35240  0.35240 PRCH C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -1.735950    1.208120    2.716230     1XA   0 -0.49980 -0.49980 PRCH O1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.269905    2.188060    1.714200     1XA   0  0.14230  0.14230 PRCH H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.017790   -0.032234   -0.398342     1XA   0  0.18290  0.18290 PRCH H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.491854    0.898115   -0.388018     1XA   0  0.16250  0.16250 PRCH H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.543286   -0.869626   -0.379716     1XA   0  0.17840  0.17840 PRCH H4      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.550020   -0.868960    1.905330     1XA   0  0.20430  0.20430 PRCH H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.425680   -0.032537    3.178690     1XA   0  0.18290  0.18290 PRCH H6     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.976260   -0.869427    1.717520     1XA   0  0.17840  0.17840 PRCH H7     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.964910    0.898332    1.768980     1XA   0  0.16250  0.16250 PRCH H8     13
   11    CO11A CYCLOBUTANONE, PUCKERED 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.52750 -0.52750 CO11 O1      1
   2     1 2     3 1     4 1     0 0     0 0     0 0    0.000000    0.000000    1.213160     1XA   0  0.52870  0.52870 CO11 C2      2
   3     2 1     5 1     6 1     7 1     0 0     0 0    1.103810    0.000000    2.274720     1XA   0 -0.41790 -0.41790 CO11 C3      3
   3     2 1     5 1    10 1    11 1     0 0     0 0   -1.097730   -0.115890    2.274700     1XA   0 -0.41790 -0.41790 CO11 C4      4
   3     3 1     4 1     8 1     9 1     0 0     0 0    0.023522   -0.446959    3.293300     1XA   0 -0.35800 -0.35800 CO11 C5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.477080    1.013670    2.457250     1XA   0  0.20430  0.20430 CO11 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.955160   -0.660268    2.089330     1XA   0  0.20690  0.20690 CO11 H7      7
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.079766   -1.515860    3.509530     1XA   0  0.18730  0.18730 CO11 H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.005386    0.102268    4.235690     1XA   0  0.18280  0.18280 CO11 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.875000   -0.861938    2.089310     1XA   0  0.20690  0.20690 CO11 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.575390    0.852973    2.457230     1XA   0  0.20430  0.20430 CO11 H11    11
   11    CO11T CYCLOBUTANONE, PLANAR
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.52270 -0.52270 CO11 O1      1
   2     1 2     3 1     4 1     0 0     0 0     0 0    0.000000    0.000000    1.213050     1XA   0  0.52780  0.52780 CO11 C2      2
   3     2 1     5 1     6 1     7 1     0 0     0 0    1.108590    0.000000    2.270810     1XA   0 -0.42440 -0.42440 CO11 C3      3
   3     2 1     5 1    10 1    11 1     0 0     0 0   -1.108560   -0.000522    2.270790     1XA   0 -0.42440 -0.42440 CO11 C4      4
   3     3 1     4 1     8 1     9 1     0 0     0 0    0.000125   -0.001593    3.356460     1XA   0 -0.35470 -0.35470 CO11 C5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.747850    0.887801    2.236460     1XA   0  0.20770  0.20770 CO11 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.749500   -0.886540    2.235090     1XA   0  0.20770  0.20770 CO11 H7      7
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.000442   -0.888445    3.992710     1XA   0  0.18390  0.18390 CO11 H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.000050    0.883513    3.995130     1XA   0  0.18390  0.18390 CO11 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.749000   -0.887415    2.235130     1XA   0  0.20770  0.20770 CO11 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.748280    0.886942    2.236480     1XA   0  0.20770  0.20770 CO11 H11    11
   13    CO12A 2-FORMYL PROPANAL, O-C-C-C(=O) ANTI
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.53200 -0.53200 CO12 O1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.213740     1XA   0  0.55870  0.55870 CO12 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.093360    0.000000    2.001540     1XA   0 -0.61510 -0.61510 CO12 O3      3
   3     3 1     5 1     9 1    10 1     0 0     0 0    2.347820   -0.000773    1.279870     1XA   0  0.00910  0.00910 CO12 C4      4
   3     4 1     6 1    11 1    12 1     0 0     0 0    3.431620    0.000535    2.333060     1XA   0 -0.44860 -0.44860 CO12 C5      5
   2     5 1     7 2    13 1     0 0     0 0     0 0    4.806600    0.000263    1.724440     1XA   0  0.32520  0.32520 CO12 C6      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    5.013650   -0.000424    0.518235     1XA   0 -0.49270 -0.49270 CO12 O7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.897371    0.000173    1.846120     1XA   0  0.19320  0.19320 CO12 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.401760   -0.882847    0.638619     1XA   0  0.20810  0.20810 CO12 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.401460    0.879917    0.636742     1XA   0  0.20820  0.20820 CO12 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.335260    0.876662    2.986680     1XA   0  0.20860  0.20860 CO12 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.335670   -0.874323    2.988440     1XA   0  0.20860  0.20860 CO12 H12    12
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.651530    0.000732    2.441260     1XA   0  0.16870  0.16870 CO12 H13    13
   13    CO12B 2-FORMYL PROPANAL, O-C-C-C(=O) GAUCHE
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.53920 -0.53920 CO12 O1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.214180     1XA   0  0.56600  0.56600 CO12 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.093210    0.000000    2.000390     1XA   0 -0.60340 -0.60340 CO12 O3      3
   3     3 1    10 1     9 1     5 1     0 0     0 0    2.346280    0.038160    1.278950     1XA   0 -0.00470 -0.00470 CO12 C4      4
   3     4 1    12 1    11 1     6 1     0 0     0 0    3.422700    0.163705    2.328440     1XA   0 -0.44790 -0.44790 CO12 C5      5
   2     5 1    13 1     7 2     0 0     0 0     0 0    3.416250    1.514040    3.003030     1XA   0  0.33660  0.33660 CO12 C6      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    2.770260    2.470490    2.602090     1XA   0 -0.48900 -0.48900 CO12 O7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.897086   -0.003486    1.846670     1XA   0  0.19400  0.19400 CO12 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.449210   -0.877331    0.690803     1XA   0  0.19320  0.19320 CO12 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.342990    0.893413    0.601342     1XA   0  0.21980  0.21980 CO12 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.317290   -0.619909    3.087320     1XA   0  0.20620  0.20620 CO12 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.413350    0.020633    1.874400     1XA   0  0.20410  0.20410 CO12 H12    12
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.065970    1.606160    3.896190     1XA   0  0.16440  0.16440 CO12 H13    13
   12    CO13A 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC S-TRANS
   3     2 1     4 1    11 1    12 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.42050 -0.42050 CO13 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.515820     1XA   0 -0.42050 -0.42050 CO13 C2      2
   2     2 1     5 2     7 1     0 0     0 0     0 0    1.386160    0.000000    2.095580     1XA   0  0.33030  0.33030 CO13 C3      3
   2     1 1     6 2     8 1     0 0     0 0     0 0   -1.386160   -0.000693   -0.579756     1XA   0  0.33030  0.33030 CO13 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.410860    0.000116    1.426220     1XA   0 -0.50090 -0.50090 CO13 O5      5
  15     4 2     0 0     0 0     0 0     0 0     0 0   -2.410860   -0.001031    0.089611     1XA   0 -0.50090 -0.50090 CO13 O6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.441310   -0.000100    3.202950     1XA   0  0.16550  0.16550 CO13 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.441320   -0.000823   -1.687130     1XA   0  0.16550  0.16550 CO13 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.542888   -0.868573    1.909640     1XA   0  0.21280  0.21280 CO13 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.542917    0.868461    1.909790     1XA   0  0.21280  0.21280 CO13 H10    10
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.543300   -0.868238   -0.393922     1XA   0  0.21280  0.21280 CO13 H11    11
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.542503    0.868796   -0.393868     1XA   0  0.21280  0.21280 CO13 H12    12
   12    CO13B 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC GAUCHE 
   3    12 1    11 1     4 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.42240 -0.42240 CO13 C1      1
   3     1 1    10 1     9 1     3 1     0 0     0 0    0.000000    0.000000    1.515670     1XA   0 -0.42230 -0.42230 CO13 C2      2
   2     2 1     7 1     5 2     0 0     0 0     0 0    1.402080    0.000000    2.068060     1XA   0  0.34670  0.34670 CO13 C3      3
   2     1 1     8 1     6 2     0 0     0 0     0 0    0.506812    1.307310   -0.552226     1XA   0  0.34670  0.34670 CO13 C4      4
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.402220   -0.144755    1.379520     1XA   0 -0.50500 -0.50500 CO13 O5      5
  15     4 2     0 0     0 0     0 0     0 0     0 0    0.734730    2.291590    0.136676     1XA   0 -0.50500 -0.50500 CO13 O6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.487820    0.121012    3.166020     1XA   0  0.16400  0.16400 CO13 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.649628    1.344030   -1.650300     1XA   0  0.16410  0.16410 CO13 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.520372   -0.879301    1.917960     1XA   0  0.19840  0.19840 CO13 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.521812    0.879213    1.908920     1XA   0  0.21820  0.21820 CO13 H10    10
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.007820   -0.167635   -0.402474     1XA   0  0.19840  0.19840 CO13 H11    11
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.631437   -0.804182   -0.393116     1XA   0  0.21830  0.21830 CO13 H12    12
   12    CO14A DIMETHYLGLYOXAL, S-TRANS
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.51500 -0.51500 CO14 O1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.228170     1XA   0  0.44790  0.44790 CO14 C2      2
   2     2 1     6 1     4 2     0 0     0 0     0 0    1.339160    0.000000    1.976350     1XA   0  0.44790  0.44790 CO14 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.339160    0.000056    3.204510     1XA   0 -0.51500 -0.51500 CO14 O4      4
   3     2 1     9 1     8 1     7 1     0 0     0 0   -1.241890    0.000008    2.071960     1XA   0 -0.55680 -0.55680 CO14 C5      5
   3     3 1    12 1    11 1    10 1     0 0     0 0    2.581050   -0.000060    1.132560     1XA   0 -0.55680 -0.55680 CO14 C6      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.118120    0.000002    1.423720     1XA   0  0.20780  0.20780 CO14 H7      7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.251420   -0.876958    2.724770     1XA   0  0.20800  0.20800 CO14 H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.251420    0.876989    2.724750     1XA   0  0.20800  0.20800 CO14 H9      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.457280   -0.000124    1.780790     1XA   0  0.20780  0.20780 CO14 H10    10
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.590530   -0.877020    0.479735     1XA   0  0.20800  0.20800 CO14 H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.590630    0.876927    0.479772     1XA   0  0.20800  0.20800 CO14 H12    12
   12    CO14B DIMETHYLGLYOXAL, CISOID
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48520 -0.48520 CO14 O1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.224500     1XA   0  0.45730  0.45730 CO14 C2      2
   2     2 1     6 1     4 2     0 0     0 0     0 0    1.354160    0.000000    1.965640     1XA   0  0.45730  0.45730 CO14 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.328960   -0.489293    1.409080     1XA   0 -0.48520 -0.48520 CO14 O4      4
   3     2 1     9 1     8 1     7 1     0 0     0 0   -1.265240   -0.015271    2.045260     1XA   0 -0.58800 -0.58800 CO14 C5      5
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.418080    0.618301    3.339810     1XA   0 -0.58800 -0.58800 CO14 C6      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.120460   -0.077730    1.371990     1XA   0  0.22600  0.22600 CO14 H7      7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.270770   -0.871911    2.727200     1XA   0  0.19510  0.19510 CO14 H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.346470    0.889561    2.655180     1XA   0  0.19480  0.19480 CO14 H9      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.450540    0.593104    3.689100     1XA   0  0.22600  0.22600 CO14 H10    10
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.064440    1.654190    3.312120     1XA   0  0.19510  0.19510 CO14 H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.781512    0.073487    4.043570     1XA   0  0.19490  0.19490 CO14 H12    12
   12    CO14T DIMETHYLGLYOXAL, CIS, TSTATE
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48090 -0.48090 CO14 O1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.223960     1XA   0  0.45220  0.45220 CO14 C2      2
   2     2 1     6 1     4 2     0 0     0 0     0 0    1.364160    0.000000    1.961450     1XA   0  0.45220  0.45220 CO14 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.388240    0.000000    1.291130     1XA   0 -0.48090 -0.48090 CO14 O4      4
   3     2 1     9 1     8 1     7 1     0 0     0 0   -1.270280   -0.000390    2.037590     1XA   0 -0.58330 -0.58330 CO14 C5      5
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.379060    0.000141    3.469890     1XA   0 -0.58330 -0.58330 CO14 C6      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.120930    0.000774    1.355870     1XA   0  0.22580  0.22580 CO14 H7      7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.320840   -0.883119    2.682330     1XA   0  0.19320  0.19320 CO14 H8      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.320220    0.880553    2.684800     1XA   0  0.19310  0.19310 CO14 H9      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.415320   -0.000824    3.808290     1XA   0  0.22580  0.22580 CO14 H10    10
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.866939    0.882573    3.865530     1XA   0  0.19310  0.19310 CO14 H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.865220   -0.881092    3.865880     1XA   0  0.19310  0.19310 CO14 H12    12
    8    HL04A 1,2-DIFLUOROETHANE, ANTI
   3     2 1     3 1     4 1     5 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.06860  0.06860 HL04 C1      1
   3     1 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.511040     1XA   0  0.06860  0.06860 HL04 C2      2
  56     1 1     0 0     0 0     0 0     0 0     0 0    1.328940    0.000000   -0.422809     1XA   0 -0.41680 -0.41680 HL04 F3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.498086   -0.891816   -0.387478     1XA   0  0.17410  0.17410 HL04 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.498083    0.891821   -0.387470     1XA   0  0.17410  0.17410 HL04 H5      5
  56     2 1     0 0     0 0     0 0     0 0     0 0   -1.328940    0.000076    1.933850     1XA   0 -0.41680 -0.41680 HL04 F6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.498134    0.891793    1.898500     1XA   0  0.17410  0.17410 HL04 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.498035   -0.891844    1.898510     1XA   0  0.17410  0.17410 HL04 H8      8
    8    HL04B 1,2-DIFLUOROETHANE, GAUCHE
   3     5 1     4 1     3 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.07620  0.07620 HL04 C1      1
   3     1 1     8 1     7 1     6 1     0 0     0 0    0.000000    0.000000    1.500530     1XA   0  0.07620  0.07620 HL04 C2      2
  56     1 1     0 0     0 0     0 0     0 0     0 0    1.312470    0.000000   -0.463992     1XA   0 -0.41030 -0.41030 HL04 F3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.502538   -0.893167   -0.380207     1XA   0  0.17680  0.17680 HL04 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.504285    0.895057   -0.379627     1XA   0  0.15730  0.15730 HL04 H5      5
  56     2 1     0 0     0 0     0 0     0 0     0 0    0.470845   -1.225000    1.964700     1XA   0 -0.41030 -0.41030 HL04 F6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.016070    0.150420    1.880610     1XA   0  0.15730  0.15730 HL04 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.654106    0.789315    1.880060     1XA   0  0.17680  0.17680 HL04 H8      8
    8    HL05A 1,2-DICHLOROETHANE, ANTI
   3     2 1     3 1     4 1     5 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.38640 -0.38640 HL05 C1      1
   3     1 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.513330     1XA   0 -0.38640 -0.38640 HL05 C2      2
  57     1 1     0 0     0 0     0 0     0 0     0 0    1.683420    0.000000   -0.589713     1XA   0 -0.08350 -0.08350 HL05 Cl3     3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.494853   -0.888885   -0.390389     1XA   0  0.23500  0.23500 HL05 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.494853    0.888885   -0.390389     1XA   0  0.23500  0.23500 HL05 H5      5
  57     2 1     0 0     0 0     0 0     0 0     0 0   -1.683420    0.000001    2.103040     1XA   0 -0.08350 -0.08350 HL05 Cl6     6
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.494856    0.888886    1.903710     1XA   0  0.23500  0.23500 HL05 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.494855   -0.888886    1.903710     1XA   0  0.23500  0.23500 HL05 H8      8
    8    HL05B 1,2-DICHLOROETHANE, GAUCHE
   3     5 1     4 1     3 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.38640 -0.38640 HL05 C1      1
   3     1 1     8 1     7 1     6 1     0 0     0 0    0.000000    0.000000    1.512020     1XA   0 -0.38640 -0.38640 HL05 C2      2
  57     1 1     0 0     0 0     0 0     0 0     0 0    1.642830    0.000000   -0.680355     1XA   0 -0.07140 -0.07140 HL05 CL3     3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.523080   -0.874413   -0.388074     1XA   0  0.23460  0.23460 HL05 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.501178    0.903425   -0.353964     1XA   0  0.22310  0.22310 HL05 H5      5
  57     2 1     0 0     0 0     0 0     0 0     0 0    0.610118   -1.525270    2.192440     1XA   0 -0.07140 -0.07140 HL05 CL6     6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.025110    0.129344    1.865820     1XA   0  0.22310  0.22310 HL05 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.617232    0.810632    1.900210     1XA   0  0.23460  0.23460 HL05 H8      8
   12    HL08A CHLOROCYCLOBUTANE
  57     2 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.09260 -0.09260 HL08 Cl1     1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.780440     1XA   0 -0.24920 -0.24920 HL08 C3      2
   3     2 1     5 1     6 1     7 1     0 0     0 0    1.343590    0.000000    2.515360     1XA   0 -0.31430 -0.31430 HL08 C2      3
   3     2 1     5 1     9 1    10 1     0 0     0 0   -0.374138   -1.290420    2.515300     1XA   0 -0.31440 -0.31440 HL08 C4      4
   3     3 1     4 1    11 1    12 1     0 0     0 0    0.654718   -0.871266    3.590230     1XA   0 -0.34560 -0.34560 HL08 C5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.082890   -0.580434    1.957290     1XA   0  0.19020  0.19020 HL08 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.772940    0.963660    2.799150     1XA   0  0.18150  0.18150 HL08 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.627588    0.835467    2.097340     1XA   0  0.21750  0.21750 HL08 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.419230   -1.434490    2.799060     1XA   0  0.18150  0.18150 HL08 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.022429   -2.162100    1.957290     1XA   0  0.19020  0.19020 HL08 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.195879   -0.260413    4.371960     1XA   0  0.17410  0.17410 HL08 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.247410   -1.660250    4.057940     1XA   0  0.18100  0.18100 HL08 H12    12
   12    HL08J CHLOROCYCLOBUTANE, PLANAR 
  57     2 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.09880 -0.09880 HL08 Cl1     1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.784540     1XA   0 -0.25230 -0.25230 HL08 C3      2
   3     2 1     5 1     6 1     7 1     0 0     0 0    1.394310    0.000000    2.442090     1XA   0 -0.32520 -0.32520 HL08 C2      3
   3     2 1     5 1     9 1    10 1     0 0     0 0   -0.323400   -1.356280    2.442110     1XA   0 -0.32520 -0.32520 HL08 C4      4
   3     3 1     4 1    11 1    12 1     0 0     0 0    1.075170   -1.361670    3.104890     1XA   0 -0.33920 -0.33920 HL08 C5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.219030   -0.019019    1.726870     1XA   0  0.20020  0.20020 HL08 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.554110    0.832376    3.132530     1XA   0  0.18170  0.18170 HL08 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.649615    0.822693    2.086930     1XA   0  0.21960  0.21960 HL08 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.170130   -1.318660    3.132550     1XA   0  0.18170  0.18170 HL08 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.496202   -2.162920    1.726890     1XA   0  0.20020  0.20020 HL08 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.061780   -1.344710    4.196910     1XA   0  0.17540  0.17540 HL08 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.722030   -2.180920    2.784260     1XA   0  0.18200  0.18200 HL08 H12    12
   11    HL09A 1-FLUOROPROPANE, ANTI
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50190 -0.50190 HL09 C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.524870     1XA   0 -0.35160 -0.35160 HL09 C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.402870    0.000000    2.086250     1XA   0  0.12670  0.12670 HL09 C3      3
  56     3 1     0 0     0 0     0 0     0 0     0 0    1.348920   -0.000617    3.483740     1XA   0 -0.42560 -0.42560 HL09 F1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.508109    0.884446   -0.395380     1XA   0  0.16220  0.16220 HL09 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.508537   -0.884175   -0.395400     1XA   0  0.16220  0.16220 HL09 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.020050   -0.000205   -0.390437     1XA   0  0.17630  0.17630 HL09 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.525248    0.879801    1.909100     1XA   0  0.17580  0.17580 HL09 H4      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.525365   -0.879707    1.909140     1XA   0  0.17580  0.17580 HL09 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.958210   -0.889492    1.770400     1XA   0  0.15000  0.15000 HL09 H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.957820    0.889997    1.771160     1XA   0  0.15000  0.15000 HL09 H7     11
   11    HL09B 1-FLUOROPROPANE, GAUCHE
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48790 -0.48790 HL09 C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.523390     1XA   0 -0.34880 -0.34880 HL09 C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.398840    0.000000    2.094470     1XA   0  0.11280  0.11280 HL09 C3      3
  56     3 1     0 0     0 0     0 0     0 0     0 0    2.077900   -1.143560    1.655340     1XA   0 -0.42560 -0.42560 HL09 F1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.494358    0.894822   -0.390019     1XA   0  0.15540  0.15540 HL09 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.534584   -0.873411   -0.377058     1XA   0  0.18640  0.18640 HL09 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018340   -0.022006   -0.395455     1XA   0  0.16550  0.16550 HL09 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.528436    0.879606    1.910050     1XA   0  0.15810  0.15810 HL09 H4      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.527929   -0.881457    1.901620     1XA   0  0.17490  0.17490 HL09 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.967170    0.872765    1.755340     1XA   0  0.15060  0.15060 HL09 H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.392360   -0.016853    3.188760     1XA   0  0.15850  0.15850 HL09 H7     11
   11    HL10A 1-CHLOROPROPANE, ANTI
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49080 -0.49080 HL10 C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.525830     1XA   0 -0.30840 -0.30840 HL10 C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.415810    0.000000    2.068410     1XA   0 -0.37950 -0.37950 HL10 C3      3
  57     3 1     0 0     0 0     0 0     0 0     0 0    1.439170   -0.001543    3.856960     1XA   0 -0.10600 -0.10600 HL10 CL1     4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.507557    0.884831   -0.395011     1XA   0  0.16330  0.16330 HL10 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.507572   -0.884837   -0.394973     1XA   0  0.16330  0.16330 HL10 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021960   -0.000014   -0.387174     1XA   0  0.17700  0.17700 HL10 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.529089    0.879209    1.905680     1XA   0  0.18200  0.18200 HL10 H4      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.528978   -0.879318    1.905580     1XA   0  0.18200  0.18200 HL10 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.962610   -0.886071    1.741020     1XA   0  0.20860  0.20860 HL10 H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.962160    0.886887    1.742470     1XA   0  0.20860  0.20860 HL10 H7     11
   11    HL10B 1-CHLOROPROPANE, GAUCHE
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48490 -0.48490 HL10 C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.522740     1XA   0 -0.31340 -0.31340 HL10 C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.389260    0.000000    2.133540     1XA   0 -0.37590 -0.37590 HL10 C3      3
  57     3 1     0 0     0 0     0 0     0 0     0 0    2.287300   -1.504390    1.765070     1XA   0 -0.11480 -0.11480 HL10 CL1     4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.539855    0.868395   -0.389077     1XA   0  0.15740  0.15740 HL10 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.477797   -0.900113   -0.391478     1XA   0  0.18930  0.18930 HL10 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021290    0.037787   -0.386791     1XA   0  0.16790  0.16790 HL10 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.510795    0.896904    1.894340     1XA   0  0.16980  0.16980 HL10 H4      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.556503   -0.862052    1.903730     1XA   0  0.18230  0.18230 HL10 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.987720    0.827944    1.748380     1XA   0  0.20780  0.20780 HL10 H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.343120    0.076897    3.220670     1XA   0  0.21440  0.21440 HL10 H7     11
    7    IM01A FORMAMIDINE, H-N=C-N CIS, N PUCKERED 
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.86740 -0.86740 IM01 N1      1
   2     1 1     7 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.385300     1XA   0  0.31130  0.31130 IM01 C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    0.995000    0.000000    2.193980     1XA   0 -0.67700 -0.67700 IM01 N3      3
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.881200    0.056401    1.677180     1XA   0  0.30200  0.30200 IM01 H4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.854037    0.308162   -0.450411     1XA   0  0.36890  0.36890 IM01 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.837839    0.345387   -0.449989     1XA   0  0.37430  0.37430 IM01 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.001990   -0.068722    1.811730     1XA   0  0.18790  0.18790 IM01 H7      7
    7    IM01B FORMAMIDINE, H-N=C-N ANTI, N-PUCKERED
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.85100 -0.85100 IM01 N1      1
   2     1 1     7 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.378350     1XA   0  0.29830  0.29830 IM01 C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    1.095460    0.000000    2.046470     1XA   0 -0.68690 -0.68690 IM01 N3      3
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.888848   -0.083022    3.042960     1XA   0  0.32180  0.32180 IM01 H4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.900094    0.238875   -0.402150     1XA   0  0.38290  0.38290 IM01 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.786390    0.445062   -0.453773     1XA   0  0.36510  0.36510 IM01 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.007330   -0.055936    1.806670     1XA   0  0.16970  0.16970 IM01 H7      7
    7    IM01T FORMAMIDINE, H-N=C-N CIS, N PLANAR
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.90450 -0.90450 IM01 N1      1
   2     1 1     7 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.371340     1XA   0  0.34060  0.34060 IM01 C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    0.992720    0.000000    2.185250     1XA   0 -0.69490 -0.69490 IM01 N3      3
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.881770    0.000123    1.671150     1XA   0  0.29770  0.29770 IM01 H4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.864213    0.000000   -0.521018     1XA   0  0.38460  0.38460 IM01 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.861611    0.000000   -0.521431     1XA   0  0.38950  0.38950 IM01 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.005080   -0.000011    1.795980     1XA   0  0.18690  0.18690 IM01 H7      7
    8    IM02A N-METHYLFORMALDEHYDEIMINE, H-C-N=C CIS 
   2     8 1     7 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.12560 -0.12560 IM02 C1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.276700     1XA   0 -0.39600 -0.39600 IM02 N2      2
   3     2 1     6 1     5 1     4 1     0 0     0 0    1.303030    0.000000    1.923320     1XA   0 -0.30870 -0.30870 IM02 C3      3
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.374260   -0.881517    2.565760     1XA   0  0.17850  0.17850 IM02 H4      4
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.373880    0.882011    2.565210     1XA   0  0.17850  0.17850 IM02 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.145610    0.000012    1.215960     1XA   0  0.13940  0.13940 IM02 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.911957   -0.000454   -0.612426     1XA   0  0.15210  0.15210 IM02 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.951419    0.000385   -0.528925     1XA   0  0.18190  0.18190 IM02 H8      8
    8    IM02T N-METHYLFORMALDEHYDEIMINE, H-C-N=C = 180 
   2     8 1     7 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.11720 -0.11720 IM02 C1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.277430     1XA   0 -0.40730 -0.40730 IM02 N2      2
   3     2 1     6 1     5 1     4 1     0 0     0 0    1.320710    0.000000    1.914580     1XA   0 -0.32390 -0.32390 IM02 C3      3
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.194050    0.000000    2.997510     1XA   0  0.18420  0.18420 IM02 H4      4
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.894390    0.888587    1.631380     1XA   0  0.16580  0.16580 IM02 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.894420   -0.888551    1.631320     1XA   0  0.16580  0.16580 IM02 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.905795    0.000000   -0.621675     1XA   0  0.14930  0.14930 IM02 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.954356    0.000000   -0.523838     1XA   0  0.18330  0.18330 IM02 H8      8
   10    IM04A N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PUCKERED
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.88330 -0.88330 IM04 N1      1
   2     1 1     7 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.385120     1XA   0  0.30940  0.30940 IM04 C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    1.009290    0.000000    2.176800     1XA   0 -0.52160 -0.52160 IM04 N3      3
   3     3 1    10 1     9 1     8 1     0 0     0 0    2.318480   -0.056737    1.538550     1XA   0 -0.33280 -0.33280 IM04 C4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.828639   -0.351946   -0.462345     1XA   0  0.38420  0.38420 IM04 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.860935   -0.287150   -0.446291     1XA   0  0.37420  0.37420 IM04 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.996892    0.066396    1.823050     1XA   0  0.19120  0.19120 IM04 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.088590   -0.029303    2.310030     1XA   0  0.18410  0.18410 IM04 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.479860    0.791993    0.860441     1XA   0  0.15750  0.15750 IM04 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.459640   -0.982102    0.960349     1XA   0  0.13680  0.13680 IM04 H10    10
   10    IM04B N-METHYLFORMAMIDINE, N-C=N-C TRANS, N-PUCKERED
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.85940 -0.85940 IM04 N1      1
   2     1 1     7 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.382510     1XA   0  0.31130  0.31130 IM04 C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    1.082890    0.000000    2.062010     1XA   0 -0.52150 -0.52150 IM04 N3      3
   3     3 1    10 1     9 1     8 1     0 0     0 0    0.936827    0.123142    3.501500     1XA   0 -0.29470 -0.29470 IM04 C4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.900290   -0.251886   -0.394260     1XA   0  0.37910  0.37910 IM04 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.778078   -0.475790   -0.439113     1XA   0  0.36170  0.36170 IM04 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.004310    0.062935    1.826080     1XA   0  0.16490  0.16490 IM04 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.432210   -0.720956    3.989790     1XA   0  0.16470  0.16470 IM04 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.111674    0.154145    3.836530     1XA   0  0.12650  0.12650 IM04 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.433200    1.036600    3.842180     1XA   0  0.16730  0.16730 IM04 H10    10
   10    IM04T N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PLANAR
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.91840 -0.91840 IM04 N1      1
   2     1 1     7 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.372160     1XA   0  0.33850  0.33850 IM04 C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    1.006950    0.000000    2.169280     1XA   0 -0.53720 -0.53720 IM04 N3      3
   3     3 1    10 1     9 1     8 1     0 0     0 0    2.316500    0.000002    1.531740     1XA   0 -0.32960 -0.32960 IM04 C4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.856701    0.000000   -0.530131     1XA   0  0.39960  0.39960 IM04 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.865545    0.000000   -0.514740     1XA   0  0.38880  0.38880 IM04 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.000560    0.000000    1.806510     1XA   0  0.19170  0.19170 IM04 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.086350    0.000009    2.304190     1XA   0  0.18250  0.18250 IM04 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.470670    0.888760    0.902635     1XA   0  0.14210  0.14210 IM04 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.470670   -0.888763    0.902645     1XA   0  0.14210  0.14210 IM04 H10    10
    9    IM05A GUANIDINE, N-PUCKERED
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.88310 -0.88310 IM05 N1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.400150     1XA   0  0.69690  0.69690 IM05 C2      2
  25     2 2     7 1     0 0     0 0     0 0     0 0    1.005420    0.000000    2.199110     1XA   0 -0.73700 -0.73700 IM05 N3      3
  25     2 1     9 1     8 1     0 0     0 0     0 0   -1.299650   -0.017284    1.910120     1XA   0 -0.87140 -0.87140 IM05 N4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.902628    0.217849   -0.406436     1XA   0  0.36560  0.36560 IM05 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.732578    0.580052   -0.396263     1XA   0  0.37570  0.37570 IM05 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.877370    0.137448    1.683290     1XA   0  0.30410  0.30410 IM05 H7      7
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.277600   -0.173429    2.912770     1XA   0  0.38400  0.38400 IM05 H8      8
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.900820   -0.688798    1.443090     1XA   0  0.36500  0.36500 IM05 H9      9
    9    IM05T GUANIDINE, PLANAR
  25     6 1     5 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.95790 -0.95790 IM05 N1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.381890     1XA   0  0.82700  0.82700 IM05 C2      2
  25     2 2     7 1     0 0     0 0     0 0     0 0    1.024410    0.000000    2.163990     1XA   0 -0.78350 -0.78350 IM05 N3      3
  25     2 1     9 1     8 1     0 0     0 0     0 0   -1.258890    0.000000    1.932370     1XA   0 -0.93460 -0.93460 IM05 N4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.873576    0.000000   -0.499014     1XA   0  0.38920  0.38920 IM05 H5      5
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.846752    0.000000   -0.544259     1XA   0  0.38280  0.38280 IM05 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.888460   -0.000002    1.620730     1XA   0  0.29530  0.29530 IM05 H7      7
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.315400    0.000000    2.937380     1XA   0  0.40440  0.40440 IM05 H8      8
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.105220    0.000000    1.391350     1XA   0  0.37730  0.37730 IM05 H9      9
   12    IM06A N2-METHYLGUANIDINE, N-PUCKERED
  25     4 1     2 2     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.59150 -0.59150 IM06 N1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.283500     1XA   0  0.73800  0.73800 IM06 C2      2
  25     2 1     7 1     6 1     0 0     0 0     0 0    1.098500    0.000000    2.144240     1XA   0 -0.90650 -0.90650 IM06 N3      3
   3     1 1    12 1    11 1    10 1     0 0     0 0    1.284900   -0.149597   -0.662932     1XA   0 -0.32520 -0.32520 IM06 C4      4
  25     2 1     9 1     8 1     0 0     0 0     0 0   -1.212720    0.006437    1.984940     1XA   0 -0.88060 -0.88060 IM06 N5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.978110   -0.242083    1.704830     1XA   0  0.38310  0.38310 IM06 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.942487   -0.534137    2.992230     1XA   0  0.37710  0.37710 IM06 H7      7
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.976610    0.149388    1.330820     1XA   0  0.38040  0.38040 IM06 H8      8
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.232680    0.706847    2.721060     1XA   0  0.36090  0.36090 IM06 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.857690   -1.017950   -0.302430     1XA   0  0.12920  0.12920 IM06 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.110670   -0.295047   -1.730220     1XA   0  0.18290  0.18290 IM06 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.914650    0.742543   -0.547261     1XA   0  0.15210  0.15210 IM06 H12    12
   12    IM06T N2-METHYLGUANADINE, PLANAR 
  25     4 1     2 2     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.63390 -0.63390 IM06 N1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.288240     1XA   0  0.88010  0.88010 IM06 C2      2
  25     2 1     7 1     6 1     0 0     0 0     0 0    1.106390    0.000000    2.112100     1XA   0 -0.97720 -0.97720 IM06 N3      3
   3     1 1    12 1    11 1    10 1     0 0     0 0    1.300460   -0.000015   -0.641476     1XA   0 -0.31950 -0.31950 IM06 C4      4
  25     2 1     9 1     8 1     0 0     0 0     0 0   -1.202070    0.000060    1.957860     1XA   0 -0.95330 -0.95330 IM06 N5      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.030430    0.000000    1.715540     1XA   0  0.40560  0.40560 IM06 H6      6
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.032370    0.000000    3.115910     1XA   0  0.38290  0.38290 IM06 H7      7
  43     5 1     0 0     0 0     0 0     0 0     0 0   -2.035740    0.000102    1.393510     1XA   0  0.40260  0.40260 IM06 H8      8
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.282390    0.000064    2.959470     1XA   0  0.37630  0.37630 IM06 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.901270    0.889304   -0.393848     1XA   0  0.12960  0.12960 IM06 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.901430   -0.889071   -0.393313     1XA   0  0.12960  0.12960 IM06 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.155310   -0.000291   -1.723360     1XA   0  0.17730  0.17730 IM06 H12    12
    9    IM07A BUTADIENE SCHIFF BASE, S-TRANS, HNCC C
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.38230 -0.38230 BSCH C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.341170     1XA   0 -0.19580 -0.19580 BSCH C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.237500    0.000000    2.124680     1XA   0  0.09680  0.09680 BSCH C3      3
  25     3 2     7 1     0 0     0 0     0 0     0 0    1.347390   -0.000145    3.406970     1XA   0 -0.62460 -0.62460 BSCH N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.929329    0.000340   -0.562532     1XA   0  0.19520  0.19520 BSCH H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.920117   -0.000310   -0.573707     1XA   0  0.19920  0.19920 BSCH H6      6
  43     4 1     0 0     0 0     0 0     0 0     0 0    0.410900    0.000020    3.833690     1XA   0  0.32030  0.32030 BSCH H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.939854   -0.000291    1.892710     1XA   0  0.19950  0.19950 BSCH H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.169460   -0.000099    1.551440     1XA   0  0.19180  0.19180 BSCH H9      9
    9    IM07B BUTADIENE SCHIFF BASE, S-CIS, HNCC T
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.35000 -0.35000 BSCH C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.340400     1XA   0 -0.20890 -0.20890 BSCH C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    1.235920    0.000000    2.141850     1XA   0  0.07980  0.07980 BSCH C3      3
  25     3 2     7 1     0 0     0 0     0 0     0 0    2.396580   -0.000317    1.585650     1XA   0 -0.62510 -0.62510 BSCH N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.935810    0.000182   -0.548718     1XA   0  0.22510  0.22510 BSCH H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.923897   -0.000062   -0.567704     1XA   0  0.18630  0.18630 BSCH H6      6
  43     4 1     0 0     0 0     0 0     0 0     0 0    3.126160   -0.000409    2.305470     1XA   0  0.32930  0.32930 BSCH H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.939065   -0.000213    1.888810     1XA   0  0.19120  0.19120 BSCH H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.096660    0.000024    3.230480     1XA   0  0.17230  0.17230 BSCH H9      9
   20    KT02A EQ 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI 
  16     2 1     6 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.65750 -0.65750 2MEP O1      1
   3     1 1     3 1     7 1     9 1     0 0     0 0    0.000000    0.000000    1.424310     1XA   0  0.51470  0.51470 2MEP C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.414980    0.000000    1.960400     1XA   0 -0.34060 -0.34060 2MEP C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.178830    1.207910    1.418850     1XA   0 -0.34180 -0.34180 2MEP C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.067670    1.263700   -0.103137     1XA   0 -0.32710 -0.32710 2MEP C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.606192    1.185620   -0.514674     1XA   0 -0.00650 -0.00650 2MEP C6      6
  16     2 1     8 1     0 0     0 0     0 0     0 0   -0.640103   -1.153650    1.862620     1XA   0 -0.63850 -0.63850 2MEP O7      7
   3     7 1    18 1    19 1    20 1     0 0     0 0   -2.007340   -1.209650    1.461150     1XA   0 -0.17060 -0.17060 2MEP C8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.551557    0.901621    1.766760     1XA   0  0.12410  0.12410 2MEP H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.879530   -0.934319    1.628350     1XA   0  0.18440  0.18440 2MEP H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.387980   -0.005621    3.055000     1XA   0  0.17740  0.17740 2MEP H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.227110    1.169980    1.733060     1XA   0  0.17420  0.17420 2MEP H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.755660    2.127030    1.845640     1XA   0  0.15470  0.15470 2MEP H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.598030    0.413529   -0.546416     1XA   0  0.17340  0.17340 2MEP H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.520720    2.180610   -0.498858     1XA   0  0.16350  0.16350 2MEP H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.487825    1.131840   -1.599650     1XA   0  0.18070  0.18070 2MEP H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.061018    2.073570   -0.153404     1XA   0  0.14160  0.14160 2MEP H17    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.541460   -0.303101    1.774140     1XA   0  0.13870  0.13870 2MEP H18    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.098180   -1.324980    0.379300     1XA   0  0.18120  0.18120 2MEP H19    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.435810   -2.075120    1.966240     1XA   0  0.17410  0.17410 2MEP H20    20
   20    KT02B AX 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI
  16     2 1     6 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.65810 -0.65810 2MEP O1      1
   3     1 1     3 1     7 1     9 1     0 0     0 0    0.000000    0.000000    1.417770     1XA   0  0.45380  0.45380 2MEP C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.406910    0.000000    1.987730     1XA   0 -0.32730 -0.32730 2MEP C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.209820    1.173700    1.434090     1XA   0 -0.33240 -0.33240 2MEP C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.143930    1.160670   -0.090986     1XA   0 -0.33480 -0.33480 2MEP C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.695163    1.131180   -0.546366     1XA   0 -0.00480 -0.00480 2MEP C6      6
  16     2 1     8 1     0 0     0 0     0 0     0 0   -0.658968    1.128250    1.945670     1XA   0 -0.63850 -0.63850 2MEP O7      7
   3     7 1    18 1    19 1    20 1     0 0     0 0   -2.029120    1.183190    1.560360     1XA   0 -0.17150 -0.17150 2MEP C8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.549540   -0.915425    1.681830     1XA   0  0.16550  0.16550 2MEP H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.882060   -0.945769    1.703700     1XA   0  0.16630  0.16630 2MEP H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.345230    0.032708    3.080030     1XA   0  0.17910  0.17910 2MEP H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.248260    1.120410    1.778420     1XA   0  0.16620  0.16620 2MEP H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.788510    2.110620    1.813280     1XA   0  0.18220  0.18220 2MEP H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.652120    0.269016   -0.476987     1XA   0  0.16500  0.16500 2MEP H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.646830    2.036910   -0.517356     1XA   0  0.16280  0.16280 2MEP H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.611611    1.017760   -1.629810     1XA   0  0.17410  0.17410 2MEP H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.185478    2.057630   -0.252796     1XA   0  0.16210  0.16210 2MEP H17    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.138140    1.326730    0.482189     1XA   0  0.16870  0.16870 2MEP H18    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.551190    0.261959    1.848850     1XA   0  0.14680  0.14680 2MEP H19    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.463570    2.028850    2.093690     1XA   0  0.17470  0.17470 2MEP H20    20
   13    KT03A 2,4-DIOXAPENTANE GAUCHE+,GAUCHE+
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.17820 -0.17820 KTO3 C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.424660     1XA   0 -0.62070 -0.62070 KTO3 O2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.302500    0.000000    1.948440     1XA   0  0.28600  0.28600 KTO3 C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    2.029860    1.162360    1.647260     1XA   0 -0.62070 -0.62070 KTO3 O4      4
   3     4 1    11 1    12 1    13 1     0 0     0 0    1.457520    2.318940    2.250940     1XA   0 -0.17820 -0.17820 KTO3 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.451021    0.911810   -0.400673     1XA   0  0.16980  0.16980 KTO3 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.548084   -0.867746   -0.389166     1XA   0  0.14710  0.14710 KTO3 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.043490   -0.062942   -0.307515     1XA   0  0.17730  0.17730 KTO3 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.896000   -0.824856    1.534240     1XA   0  0.16170  0.16170 KTO3 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.175690   -0.118282    3.032010     1XA   0  0.16170  0.16170 KTO3 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.456101    2.520360    1.861120     1XA   0  0.16980  0.16980 KTO3 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.397020    2.199750    3.340410     1XA   0  0.14710  0.14710 KTO3 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.121230    3.149980    2.013740     1XA   0  0.17730  0.17730 KTO3 H13    13
   13    KT03B 2,4 DIOXAPENTANE ANTI,GAUCHE
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.17540 -0.17540 KTO3 C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.416850     1XA   0 -0.61910 -0.61910 KTO3 O2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.316400    0.000000    1.930500     1XA   0  0.31880  0.31880 KTO3 C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    1.275710   -0.090517    3.313300     1XA   0 -0.61040 -0.61040 KTO3 O4      4
   3     4 1    11 1    12 1    13 1     0 0     0 0    0.729859   -1.329460    3.758240     1XA   0 -0.17450 -0.17450 KTO3 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.497220    0.892359   -0.403453     1XA   0  0.14880  0.14880 KTO3 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.498642   -0.891734   -0.404107     1XA   0  0.14630  0.14630 KTO3 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.043550    0.000843   -0.312917     1XA   0  0.18520  0.18520 KTO3 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.827510    0.942722    1.694740     1XA   0  0.16000  0.16000 KTO3 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.879750   -0.845937    1.490430     1XA   0  0.12330  0.12330 KTO3 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.331533   -1.405700    3.513420     1XA   0  0.18080  0.18080 KTO3 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.266720   -2.174430    3.307160     1XA   0  0.13920  0.13920 KTO3 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.864711   -1.350550    4.839190     1XA   0  0.17680  0.17680 KTO3 H13    13
   20    KT04A 2,5-DIMETHYL-1,3-DIOXANE (5-EQ)
   3     2 1     6 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.00580  0.00580 DIOX C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.427260     1XA   0 -0.64390 -0.64390 DIOX O2      2
   3     2 1     4 1     8 1    11 1     0 0     0 0    1.322400    0.000000    1.926280     1XA   0  0.46660  0.46660 DIOX C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    2.037370   -1.149310    1.519450     1XA   0 -0.64400 -0.64400 DIOX O4      4
   3     4 1     6 1    12 1    13 1     0 0     0 0    2.135520   -1.204870    0.096588     1XA   0  0.00590  0.00590 DIOX C5      5
   3     5 1     1 1     7 1    14 1     0 0     0 0    0.753956   -1.205930   -0.541672     1XA   0 -0.19880 -0.19880 DIOX C6      6
   3     6 1    15 1    16 1    17 1     0 0     0 0    0.831291   -1.190090   -2.061680     1XA   0 -0.49880 -0.49880 DIOX C7      7
   3     3 1    18 1    19 1    20 1     0 0     0 0    1.248860   -0.009726    3.427760     1XA   0 -0.49050 -0.49050 DIOX C8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.465013    0.928405   -0.374113     1XA   0  0.14070  0.14070 DIOX H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.049680   -0.005160   -0.306175     1XA   0  0.18160  0.18160 DIOX H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.845410    0.895766    1.537870     1XA   0  0.13420  0.13420 DIOX H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.692810   -2.116100   -0.136827     1XA   0  0.18170  0.18170 DIOX H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.714660   -0.340743   -0.272717     1XA   0  0.14060  0.14060 DIOX H13    13
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.230573   -2.105500   -0.197567     1XA   0  0.18780  0.18780 DIOX H14    14
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.351200   -0.294302   -2.417380     1XA   0  0.16010  0.16010 DIOX H15    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.371470   -2.064240   -2.437280     1XA   0  0.17160  0.17160 DIOX H16    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.168287   -1.197550   -2.506240     1XA   0  0.17160  0.17160 DIOX H17    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.702882    0.866944    3.780460     1XA   0  0.17080  0.17080 DIOX H18    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.724402   -0.912672    3.744190     1XA   0  0.18610  0.18610 DIOX H19    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.254990   -0.010160    3.850450     1XA   0  0.17080  0.17080 DIOX H20    20
   20    KT04B 2,5-DIMETHYL-1,3-DIOXANE (5-AXIAL)
   3     2 1     6 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.01120 -0.01120 DIOX C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.429590     1XA   0 -0.64240 -0.64240 DIOX O2      2
   3     2 1     4 1     8 1    11 1     0 0     0 0    1.324120    0.000000    1.925840     1XA   0  0.46910  0.46910 DIOX C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    2.039200   -1.149270    1.516590     1XA   0 -0.64250 -0.64250 DIOX O4      4
   3     4 1     6 1    12 1    13 1     0 0     0 0    2.131780   -1.201480    0.090902     1XA   0 -0.01120 -0.01120 DIOX C5      5
   3     5 1     1 1     7 1    14 1     0 0     0 0    0.738593   -1.224840   -0.529019     1XA   0 -0.19760 -0.19760 DIOX C6      6
   3     6 1    15 1    16 1    17 1     0 0     0 0   -0.001378   -2.512420   -0.188474     1XA   0 -0.47930 -0.47930 DIOX C7      7
   3     3 1    18 1    19 1    20 1     0 0     0 0    1.255210   -0.008685    3.427440     1XA   0 -0.48990 -0.48990 DIOX C8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.474864    0.923872   -0.369128     1XA   0  0.14990  0.14990 DIOX H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.050600    0.006365   -0.302114     1XA   0  0.18210  0.18210 DIOX H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.845550    0.895769    1.535290     1XA   0  0.13550  0.13550 DIOX H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.698650   -2.106700   -0.142032     1XA   0  0.18210  0.18210 DIOX H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.700030   -0.330340   -0.274433     1XA   0  0.14990  0.14990 DIOX H13    13
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.839261   -1.128530   -1.619440     1XA   0  0.16350  0.16350 DIOX H14    14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.102164   -2.609150    0.893173     1XA   0  0.19830  0.19830 DIOX H15    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.001720   -2.516740   -0.631791     1XA   0  0.15790  0.15790 DIOX H16    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.540114   -3.385150   -0.565814     1XA   0  0.15790  0.15790 DIOX H17    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.709349    0.867692    3.781050     1XA   0  0.17140  0.17140 DIOX H18    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.732516   -0.911726    3.746850     1XA   0  0.18500  0.18500 DIOX H19    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.262580   -0.007898    3.847270     1XA   0  0.17140  0.17140 DIOX H20    20
   10    KT05A METHOXYMETHANOL, COCO G+, HOCO G+
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.17910 -0.17910 KT05 C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.425040     1XA   0 -0.61890 -0.61890 KT05 O2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.299110    0.000000    1.954130     1XA   0  0.27290  0.27290 KT05 C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    2.019060    1.176570    1.662830     1XA   0 -0.73400 -0.73400 KT05 O4      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.525380    1.910770    2.068230     1XA   0  0.43970  0.43970 KT05 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.465407    0.904525   -0.399570     1XA   0  0.17160  0.17160 KT05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.534114   -0.876603   -0.388563     1XA   0  0.14720  0.14720 KT05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.044220   -0.046761   -0.307589     1XA   0  0.17780  0.17780 KT05 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.902590   -0.813112    1.533760     1XA   0  0.15890  0.15890 KT05 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.167310   -0.142898    3.031580     1XA   0  0.16400  0.16400 KT05 H10    10
   10    KT05B METHOXYMETHANOL, COCO G+, HOCO G- 
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.18610 -0.18610 KT05 C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.417850     1XA   0 -0.60050 -0.60050 KT05 O2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.296420    0.000000    1.957080     1XA   0  0.27750  0.27750 KT05 C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    2.031130    1.174940    1.699460     1XA   0 -0.73260 -0.73260 KT05 O4      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.435790    1.096880    0.820657     1XA   0  0.43970  0.43970 KT05 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.357072    0.953589   -0.404229     1XA   0  0.15550  0.15550 KT05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.618853   -0.817275   -0.398328     1XA   0  0.13760  0.13760 KT05 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.032640   -0.150680   -0.312743     1XA   0  0.18810  0.18810 KT05 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.848030   -0.884529    1.597220     1XA   0  0.13320  0.13320 KT05 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.162900   -0.050792    3.036370     1XA   0  0.18740  0.18740 KT05 H10    10
   11    NC03A N-ETHYLAMINE CATION
   3     6 1     5 1     4 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.52690 -0.52690 NC03 C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.512690     1XA   0 -0.21620 -0.21620 NC03 C2      2
  32     2 1    11 1    10 1     9 1     0 0     0 0    1.425510    0.000000    2.034320     1XA   0 -0.85700 -0.85700 NC03 N3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.034130    0.000115   -0.349200     1XA   0  0.25240  0.25240 NC03 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.484830    0.891068   -0.405943     1XA   0  0.20880  0.20880 NC03 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.484645   -0.891185   -0.405913     1XA   0  0.20880  0.20880 NC03 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.475033   -0.887483    1.931560     1XA   0  0.26180  0.26180 NC03 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.475042    0.887489    1.931540     1XA   0  0.26180  0.26180 NC03 H8      8
  44     3 1     0 0     0 0     0 0     0 0     0 0    1.462260    0.000077    3.062310     1XA   0  0.47340  0.47340 NC03 H9      9
  44     3 1     0 0     0 0     0 0     0 0     0 0    1.940140   -0.827730    1.705980     1XA   0  0.46660  0.46660 NC03 H10    10
  44     3 1     0 0     0 0     0 0     0 0     0 0    1.940180    0.827648    1.705850     1XA   0  0.46660  0.46660 NC03 H11    11
   11    NC03T N-ETHYLAMINE CATION, H11-N3-C2-C1=0 
   3     6 1     5 1     4 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.54310 -0.54310 NC03 C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.513670     1XA   0 -0.19010 -0.19010 NC03 C2      2
  32     2 1    11 1    10 1     9 1     0 0     0 0    1.438980    0.000000    2.047940     1XA   0 -0.87990 -0.87990 NC03 N3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.034620    0.000000   -0.349215     1XA   0  0.25220  0.25220 NC03 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.483589    0.893112   -0.403286     1XA   0  0.21190  0.21190 NC03 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.483589   -0.893112   -0.403286     1XA   0  0.21190  0.21190 NC03 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.482369   -0.885425    1.926650     1XA   0  0.26030  0.26030 NC03 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.482369    0.885425    1.926650     1XA   0  0.26030  0.26030 NC03 H8      8
  44     3 1     0 0     0 0     0 0     0 0     0 0    1.637950    0.825672    2.626260     1XA   0  0.47270  0.47270 NC03 H9      9
  44     3 1     0 0     0 0     0 0     0 0     0 0    1.637950   -0.825672    2.626260     1XA   0  0.47270  0.47270 NC03 H10    10
  44     3 1     0 0     0 0     0 0     0 0     0 0    2.119460    0.000000    1.276950     1XA   0  0.47080  0.47080 NC03 H11    11
   14    NC05A PROPLYAMINE CATION, GAUCHE
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.52460 -0.52460 NC05 C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.526590     1XA   0 -0.35530 -0.35530 NC05 C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.386630    0.000000    2.142680     1XA   0 -0.21340 -0.21340 NC05 C3      3
  32     3 1    14 1    13 1    12 1     0 0     0 0    2.142540    1.255960    1.747730     1XA   0 -0.86460 -0.86460 NC05 N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.376607    0.935127   -0.428763     1XA   0  0.15220  0.15220 NC05 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.591078   -0.829571   -0.397927     1XA   0  0.19700  0.19700 NC05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019080   -0.114804   -0.372520     1XA   0  0.23860  0.23860 NC05 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.496346   -0.902819    1.895410     1XA   0  0.24290  0.24290 NC05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.580124    0.843399    1.919150     1XA   0  0.20260  0.20260 NC05 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.991870   -0.837777    1.791120     1XA   0  0.25580  0.25580 NC05 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.362080   -0.009415    3.233580     1XA   0  0.26120  0.26120 NC05 H11    11
  44     4 1     0 0     0 0     0 0     0 0     0 0    3.088380    1.281200    2.150630     1XA   0  0.47240  0.47240 NC05 H12    12
  44     4 1     0 0     0 0     0 0     0 0     0 0    2.236480    1.322460    0.726332     1XA   0  0.47020  0.47020 NC05 H13    13
  44     4 1     0 0     0 0     0 0     0 0     0 0    1.647330    2.099750    2.065000     1XA   0  0.46470  0.46470 NC05 H14    14
   14    NC05B N-PROPYLAMINE CATION, ANTI
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50190 -0.50190 NC05 C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.527510     1XA   0 -0.35220 -0.35220 NC05 C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.420230    0.000000    2.058380     1XA   0 -0.20500 -0.20500 NC05 C3      3
  32     3 1    12 1    13 1    14 1     0 0     0 0    1.418640    0.000017    3.576690     1XA   0 -0.86310 -0.86310 NC05 N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.500035    0.886979   -0.395897     1XA   0  0.19290  0.19290 NC05 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.500380   -0.886782   -0.395900     1XA   0  0.19290  0.19290 NC05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025500   -0.000196   -0.371795     1XA   0  0.22200  0.22200 NC05 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.532791   -0.883796    1.896970     1XA   0  0.19840  0.19840 NC05 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.532792    0.883796    1.896970     1XA   0  0.19840  0.19840 NC05 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.975780    0.888504    1.752760     1XA   0  0.25660  0.25660 NC05 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.975780   -0.888516    1.752790     1XA   0  0.25660  0.25660 NC05 H11    11
  44     4 1     0 0     0 0     0 0     0 0     0 0    2.369850   -0.000062    3.968660     1XA   0  0.47280  0.47280 NC05 H12    12
  44     4 1     0 0     0 0     0 0     0 0     0 0    0.931299    0.827644    3.944320     1XA   0  0.46580  0.46580 NC05 H13    13
  44     4 1     0 0     0 0     0 0     0 0     0 0    0.931151   -0.827512    3.944340     1XA   0  0.46580  0.46580 NC05 H14    14
   16    NC07A ETHYLGUANIDINE CATION, C-C-N=C ANTI 
   3     9 1     8 1     7 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.53260 -0.53260 NC07 C1      1
   3     1 1    11 1    10 1     3 1     0 0     0 0    0.000000    0.000000    1.517910     1XA   0 -0.14350 -0.14350 NC07 C2      2
  31     2 1    16 1     4 2     0 0     0 0     0 0    1.386100    0.000000    2.008430     1XA   0 -0.81290 -0.81290 NC07 N3      3
   2     3 2     6 1     5 1     0 0     0 0     0 0    1.736930   -0.000059    3.291020     1XA   0  1.07610  1.07610 NC07 C4      4
  25     4 1    13 1    12 1     0 0     0 0     0 0    0.798500   -0.000083    4.242480     1XA   0 -0.93200 -0.93200 NC07 N5      5
  25     4 1    15 1    14 1     0 0     0 0     0 0    3.029470   -0.000096    3.641580     1XA   0 -0.93210 -0.93210 NC07 N6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.028960    0.000002   -0.363256     1XA   0  0.22730  0.22730 NC07 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.493998   -0.891703   -0.392609     1XA   0  0.20040  0.20040 NC07 H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.494000    0.891702   -0.392610     1XA   0  0.20040  0.20040 NC07 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.510697    0.891612    1.896680     1XA   0  0.21380  0.21380 NC07 H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.510695   -0.891614    1.896680     1XA   0  0.21380  0.21380 NC07 H11    11
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.185344   -0.000018    4.013140     1XA   0  0.45810  0.45810 NC07 H12    12
  43     5 1     0 0     0 0     0 0     0 0     0 0    1.041330   -0.000154    5.224060     1XA   0  0.44440  0.44440 NC07 H13    13
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.765870   -0.000120    2.948930     1XA   0  0.44380  0.44380 NC07 H14    14
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.316800   -0.000102    4.610930     1XA   0  0.44360  0.44360 NC07 H15    15
  44     3 1     0 0     0 0     0 0     0 0     0 0    2.123890    0.000043    1.312530     1XA   0  0.43140  0.43140 NC07 H16    16
   16    NC07B ETHYLGUANIDINE CATION, C-C-N=C GAUCHE
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49320 -0.49320 NC07 C1      1
   3     1 1     3 1    10 1    11 1     0 0     0 0    0.000000    0.000000    1.521720     1XA   0 -0.17610 -0.17610 NC07 C2      2
  31     2 1     4 2    16 1     0 0     0 0     0 0    1.354520    0.000000    2.095400     1XA   0 -0.78710 -0.78710 NC07 N3      3
   2     3 2     5 1     6 1     0 0     0 0     0 0    2.070580   -1.084200    2.378950     1XA   0  1.03890  1.03890 NC07 C4      4
  25     4 1    12 1    13 1     0 0     0 0     0 0    1.668150   -2.296710    1.983980     1XA   0 -0.92290 -0.92290 NC07 N5      5
  25     4 1    14 1    15 1     0 0     0 0     0 0    3.201220   -0.974891    3.090540     1XA   0 -0.92350 -0.92350 NC07 N6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.028830    0.023792   -0.366741     1XA   0  0.21860  0.21860 NC07 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.485605   -0.887693   -0.413908     1XA   0  0.16690  0.16690 NC07 H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.518514    0.879037   -0.387807     1XA   0  0.20160  0.20160 NC07 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.494197    0.892618    1.909500     1XA   0  0.24130  0.24130 NC07 H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.535308   -0.858058    1.936700     1XA   0  0.21600  0.21600 NC07 H11    11
  43     5 1     0 0     0 0     0 0     0 0     0 0    0.967006   -2.412730    1.265540     1XA   0  0.45380  0.45380 NC07 H12    12
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.060320   -3.135050    2.392730     1XA   0  0.44590  0.44590 NC07 H13    13
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.414690   -0.136708    3.614980     1XA   0  0.44410  0.44410 NC07 H14    14
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.886430   -1.718890    3.105510     1XA   0  0.44380  0.44380 NC07 H15    15
  44     3 1     0 0     0 0     0 0     0 0     0 0    1.815060    0.897351    2.207090     1XA   0  0.43190  0.43190 NC07 H16    16
   11    NC11A N-METHYLFORMAMIDINE CATION, C-N-C=N CIS
   2     5 1     4 2     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.47730  0.47730 NC11 C1      1
  25     1 1     6 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.310780     1XA   0 -0.70000 -0.70000 NC11 N2      2
   3     2 1     9 1     8 1     7 1     0 0     0 0    1.209680    0.000000    2.138280     1XA   0 -0.34850 -0.34850 NC11 C3      3
  31     1 2    11 1    10 1     0 0     0 0     0 0    1.090320    0.000000   -0.741914     1XA   0 -0.84830 -0.84830 NC11 N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.957258    0.000000   -0.511975     1XA   0  0.31440  0.31440 NC11 H5      5
  43     2 1     0 0     0 0     0 0     0 0     0 0   -0.905139    0.000000    1.770440     1XA   0  0.45770  0.45770 NC11 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.906986    0.000001    3.182750     1XA   0  0.25860  0.25860 NC11 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.798910    0.898308    1.940610     1XA   0  0.23250  0.23250 NC11 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.798910   -0.898309    1.940610     1XA   0  0.23250  0.23250 NC11 H9      9
  44     4 1     0 0     0 0     0 0     0 0     0 0    2.026000    0.000000   -0.349912     1XA   0  0.46060  0.46060 NC11 H10    10
  44     4 1     0 0     0 0     0 0     0 0     0 0    1.015530    0.000000   -1.752870     1XA   0  0.46330  0.46330 NC11 H11    11
   11    NC11B N-METHYLFORMAMIDINE CATION, C-N-C=N TRANS
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.49670  0.49670 NC11 C1      1
  25     1 1     3 1     6 1     0 0     0 0     0 0    0.000000    0.000000    1.308830     1XA   0 -0.70370 -0.70370 NC11 N2      2
   3     2 1     7 1     8 1     9 1     0 0     0 0    1.216960    0.000000    2.133430     1XA   0 -0.31900 -0.31900 NC11 C3      3
  31     1 2    10 1    11 1     0 0     0 0     0 0   -1.077050   -0.000380   -0.762938     1XA   0 -0.85150 -0.85150 NC11 N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.963292   -0.000122   -0.501535     1XA   0  0.30810  0.30810 NC11 H5      5
  43     2 1     0 0     0 0     0 0     0 0     0 0   -0.890722    0.000749    1.804030     1XA   0  0.44220  0.44220 NC11 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.229400   -0.894058    2.756470     1XA   0  0.24550  0.24550 NC11 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.228760    0.893197    2.757700     1XA   0  0.24550  0.24550 NC11 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.088060    0.000728    1.479510     1XA   0  0.22220  0.22220 NC11 H9      9
  44     4 1     0 0     0 0     0 0     0 0     0 0   -2.021640   -0.000132   -0.390498     1XA   0  0.45200  0.45200 NC11 H10    10
  44     4 1     0 0     0 0     0 0     0 0     0 0   -0.983222   -0.000679   -1.772230     1XA   0  0.46200  0.46200 NC11 H11    11
   13    NH02A ANTI-PROPYLAMINE
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48490 -0.48490 PROP C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.525240     1XA   0 -0.31350 -0.31350 PROP C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.409810    0.000000    2.113980     1XA   0 -0.12270 -0.12270 PROP C3      3
  26     3 1    12 1    13 1     0 0     0 0     0 0    1.494770    0.001318    3.575450     1XA   0 -0.82580 -0.82580 PROP N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.514000    0.883496   -0.389782     1XA   0  0.15880  0.15880 PROP H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.513906   -0.883549   -0.389789     1XA   0  0.15880  0.15880 PROP H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.016920    0.000051   -0.400773     1XA   0  0.16480  0.16480 PROP H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.540465   -0.878934    1.898330     1XA   0  0.14680  0.14680 PROP H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.540393    0.878993    1.898300     1XA   0  0.14680  0.14680 PROP H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.956970    0.876605    1.749170     1XA   0  0.16000  0.16000 PROP H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.956370   -0.877645    1.750770     1XA   0  0.16000  0.16000 PROP H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.000750    0.814303    3.940070     1XA   0  0.32540  0.32540 PROP H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.001030   -0.811193    3.941510     1XA   0  0.32540  0.32540 PROP H13    13
   13    NH02B GAUCHE-PROPYLAMINE
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48520 -0.48520 PROP C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.524480     1XA   0 -0.31280 -0.31280 PROP C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.404520    0.000000    2.131780     1XA   0 -0.13030 -0.13030 PROP C3      3
  26     3 1    12 1    13 1     0 0     0 0     0 0    2.244470   -1.161360    1.834150     1XA   0 -0.83020 -0.83020 PROP N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.533016    0.873481   -0.388666     1XA   0  0.15830  0.15830 PROP H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.484990   -0.895031   -0.399082     1XA   0  0.14780  0.14780 PROP H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.017950    0.024689   -0.397461     1XA   0  0.16710  0.16710 PROP H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.547071   -0.876533    1.895190     1XA   0  0.14670  0.14670 PROP H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.542419    0.880594    1.890390     1XA   0  0.15600  0.15600 PROP H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.329000    0.077839    3.221840     1XA   0  0.16560  0.16560 PROP H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.946530    0.890902    1.793520     1XA   0  0.15910  0.15910 PROP H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.757110   -2.013130    2.109770     1XA   0  0.32520  0.32520 PROP H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.396600   -1.232570    0.830242     1XA   0  0.33270  0.33270 PROP H13    13
   13    NH03A ISOPROPYLAMINE - C1 (H-C-N-LP GAUCHE)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47760 -0.47760 ISOP C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.527850     1XA   0  0.01410  0.01410 ISOP C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.416900    0.000000    2.081810     1XA   0 -0.46760 -0.46760 ISOP C3      3
  26     2 1    12 1    13 1     0 0     0 0     0 0   -0.729101    1.126270    2.122910     1XA   0 -0.82100 -0.82100 ISOP N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.504662    0.896482   -0.376910     1XA   0  0.14770  0.14770 ISOP H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.518859   -0.875398   -0.403518     1XA   0  0.15860  0.15860 ISOP H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.022520   -0.003271   -0.390752     1XA   0  0.15290  0.15290 ISOP H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.505360   -0.909679    1.874870     1XA   0  0.16170  0.16170 ISOP H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.980730   -0.866058    1.724440     1XA   0  0.15590  0.15590 ISOP H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.948950    0.902722    1.760910     1XA   0  0.14490  0.14490 ISOP H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.395870   -0.013749    3.173180     1XA   0  0.18150  0.18150 ISOP H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.301571    1.997120    1.804850     1XA   0  0.32070  0.32070 ISOP H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.684240    1.140030    1.765200     1XA   0  0.32810  0.32810 ISOP H13    13
   13    NH03B ISOPROPYLAMINE - CS (H-C-N-LP ANTI)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46940 -0.46940 ISOP C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.520610     1XA   0  0.01980  0.01980 ISOP C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.416260    0.000000    2.074180     1XA   0 -0.46950 -0.46950 ISOP C3      3
  26     2 1    12 1    13 1     0 0     0 0     0 0   -0.677338    1.216750    1.983120     1XA   0 -0.83030 -0.83030 ISOP N4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.507686    0.895952   -0.366479     1XA   0  0.17330  0.17330 ISOP H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.510514   -0.884532   -0.391335     1XA   0  0.15550  0.15550 ISOP H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021670    0.000887   -0.393831     1XA   0  0.15080  0.15080 ISOP H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.503185   -0.920920    1.864180     1XA   0  0.13320  0.13320 ISOP H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.966840   -0.884174    1.740620     1XA   0  0.15550  0.15550 ISOP H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.942110    0.896345    1.735340     1XA   0  0.17330  0.17330 ISOP H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.411130    0.000199    3.169120     1XA   0  0.15080  0.15080 ISOP H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.643710    1.213160    1.657070     1XA   0  0.32840  0.32840 ISOP H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.724903    1.213490    3.001910     1XA   0  0.32840  0.32840 ISOP H13    13
   13    NH03J ISOPROPYLAMINE, H-C-N-H12 = 120 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49980 -0.49980 NH03 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.522700     1XA   0  0.07080  0.07080 NH03 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.419290    0.000000    2.074580     1XA   0 -0.50050 -0.50050 NH03 C3      3
  26     2 1    12 1    13 1     0 0     0 0     0 0   -0.773168   -1.136450    2.056930     1XA   0 -0.86020 -0.86020 NH03 N1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.023850   -0.014175   -0.386632     1XA   0  0.16660  0.16660 NH03 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.496318    0.890874   -0.395717     1XA   0  0.16240  0.16240 NH03 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.525034   -0.883489   -0.379053     1XA   0  0.15060  0.15060 NH03 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.489045    0.923969    1.860240     1XA   0  0.16090  0.16090 NH03 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.967050    0.891572    1.756170     1XA   0  0.16280  0.16280 NH03 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.407730   -0.015720    3.168850     1XA   0  0.16800  0.16800 NH03 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.963960   -0.882446    1.721530     1XA   0  0.15030  0.15030 NH03 H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.126370   -1.714220    1.297700     1XA   0  0.33400  0.33400 NH03 H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.175538   -1.738870    2.618130     1XA   0  0.33390  0.33390 NH03 H13    13
   13    NH03K ISOPROPYLAMINE, H-C-N-H12 = 150 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49240 -0.49240 NH03 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.522670     1XA   0  0.04820  0.04820 NH03 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.420670    0.000000    2.076230     1XA   0 -0.48450 -0.48450 NH03 C3      3
  26     2 1    12 1    13 1     0 0     0 0     0 0   -0.813036   -1.129890    1.988660     1XA   0 -0.84570 -0.84570 NH03 N1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024570   -0.023690   -0.380088     1XA   0  0.17910  0.17910 NH03 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.496422    0.891117   -0.392817     1XA   0  0.16270  0.16270 NH03 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.532018   -0.879310   -0.381222     1XA   0  0.14600  0.14600 NH03 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.510775    0.919462    1.838050     1XA   0  0.16170  0.16170 NH03 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.980500    0.879857    1.743360     1XA   0  0.15850  0.15850 NH03 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.413020    0.002798    3.171130     1XA   0  0.15560  0.15560 NH03 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.955470   -0.895091    1.741120     1XA   0  0.15040  0.15040 NH03 H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.703815   -1.920480    1.356930     1XA   0  0.32840  0.32840 NH03 H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.521705   -1.434150    2.915130     1XA   0  0.33190  0.33190 NH03 H13    13
   13    NH03L ISOPROPYLAMINE, H-C-N-H12 = 180 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46860 -0.46860 NH03 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.521270     1XA   0  0.01470  0.01470 NH03 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.422620    0.000000    2.077550     1XA   0 -0.47760 -0.47760 NH03 C3      3
  26     2 1    12 1    13 1     0 0     0 0     0 0   -0.819643   -1.126800    1.982930     1XA   0 -0.82110 -0.82110 NH03 N1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024180    0.011449   -0.378076     1XA   0  0.18170  0.18170 NH03 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.536008    0.867441   -0.394980     1XA   0  0.15630  0.15630 NH03 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.495149   -0.901526   -0.378670     1XA   0  0.14470  0.14470 NH03 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.508374    0.909717    1.864340     1XA   0  0.16190  0.16190 NH03 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.988140    0.874588    1.740090     1XA   0  0.15860  0.15860 NH03 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.414250    0.004867    3.172260     1XA   0  0.15290  0.15290 NH03 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.956600   -0.897587    1.746170     1XA   0  0.14770  0.14770 NH03 H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.377561   -1.996670    1.681820     1XA   0  0.32070  0.32070 NH03 H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.818265   -1.153230    3.002820     1XA   0  0.32800  0.32800 NH03 H13    13
   13    NH03M ISOPROPYLAMINE, H-C-N-H12 = 210 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.45040 -0.45040 NH03 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.520760     1XA   0  0.01230  0.01230 NH03 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.423000    0.000000    2.078000     1XA   0 -0.48410 -0.48410 NH03 C3      3
  26     2 1    12 1    13 1     0 0     0 0     0 0   -0.805993   -1.138420    1.999250     1XA   0 -0.82600 -0.82600 NH03 N1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024170    0.027962   -0.376489     1XA   0  0.17640  0.17640 NH03 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.552611    0.855983   -0.399457     1XA   0  0.14790  0.14790 NH03 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.471931   -0.915272   -0.372447     1XA   0  0.14930  0.14930 NH03 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.493501    0.908547    1.886550     1XA   0  0.15650  0.15650 NH03 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.992040    0.868763    1.732540     1XA   0  0.16070  0.16070 NH03 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.414220    0.011426    3.172340     1XA   0  0.15440  0.15440 NH03 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.955240   -0.900395    1.750370     1XA   0  0.14980  0.14980 NH03 H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.190540   -1.941490    2.137110     1XA   0  0.32410  0.32410 NH03 H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.155040   -0.924130    2.933240     1XA   0  0.32880  0.32880 NH03 H13    13
   13    NH03N ISOPROPYLAMINE, H-C-N-H12 = 240 DEG 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.44110 -0.44110 NH03 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.523710     1XA   0  0.03030  0.03030 NH03 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.421110    0.000000    2.073780     1XA   0 -0.49630 -0.49630 NH03 C3      3
  26     2 1    12 1    13 1     0 0     0 0     0 0   -0.760266   -1.171340    2.005800     1XA   0 -0.85080 -0.85080 NH03 N1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025050   -0.005680   -0.377409     1XA   0  0.16450  0.16450 NH03 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.519358    0.876757   -0.401160     1XA   0  0.14110  0.14110 NH03 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.496453   -0.902645   -0.367396     1XA   0  0.15680  0.15680 NH03 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.497387    0.917509    1.866430     1XA   0  0.14770  0.14770 NH03 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.997110    0.847653    1.692310     1XA   0  0.16430  0.16430 NH03 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.419660    0.050350    3.166870     1XA   0  0.15640  0.15640 NH03 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.935930   -0.918538    1.771380     1XA   0  0.15940  0.15940 NH03 H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.172191   -1.752260    2.599360     1XA   0  0.33420  0.33420 NH03 H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.540650   -0.875073    2.585900     1XA   0  0.33340  0.33340 NH03 H13    13
   13    NH03O ISOPROPYLAMINE, H-C-N-H12 = 270 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.44950 -0.44950 NH03 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.524290     1XA   0  0.03240  0.03240 NH03 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.416630    0.000000    2.073140     1XA   0 -0.49240 -0.49240 NH03 C3      3
  26     2 1    12 1    13 1     0 0     0 0     0 0   -0.701078   -1.204800    1.987890     1XA   0 -0.84790 -0.84790 NH03 N1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.023200   -0.038466   -0.384970     1XA   0  0.15400  0.15400 NH03 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.480639    0.900621   -0.395748     1XA   0  0.14470  0.14470 NH03 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.530969   -0.881851   -0.367252     1XA   0  0.16620  0.16620 NH03 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.512965    0.921751    1.845480     1XA   0  0.13720  0.13720 NH03 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.987180    0.849079    1.688420     1XA   0  0.16420  0.16420 NH03 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.418390    0.057344    3.166500     1XA   0  0.15350  0.15350 NH03 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.924180   -0.922416    1.774630     1XA   0  0.17100  0.17100 NH03 H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.356154   -1.490340    2.901550     1XA   0  0.33370  0.33370 NH03 H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.700270   -1.036900    2.073890     1XA   0  0.33300  0.33300 NH03 H13    13
   13    NH03P ISOPROPYLAMINE, H-C-N-H12 = 300 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46800 -0.46800 NH03 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.520790     1XA   0  0.02040  0.02040 NH03 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.415950    0.000000    2.074520     1XA   0 -0.47100 -0.47100 NH03 C3      3
  26     2 1    12 1    13 1     0 0     0 0     0 0   -0.678407   -1.216060    1.982570     1XA   0 -0.83100 -0.83100 NH03 N1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021720   -0.005694   -0.393519     1XA   0  0.15090  0.15090 NH03 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.505981    0.887189   -0.391346     1XA   0  0.15480  0.15480 NH03 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.511576   -0.893630   -0.366739     1XA   0  0.17300  0.17300 NH03 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.504144    0.921221    1.862210     1XA   0  0.13310  0.13310 NH03 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.967570    0.882328    1.738130     1XA   0  0.15620  0.15620 NH03 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.411280    0.003496    3.169460     1XA   0  0.15080  0.15080 NH03 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.940890   -0.897922    1.738080     1XA   0  0.17340  0.17340 NH03 H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.698397   -1.229570    3.002110     1XA   0  0.32860  0.32860 NH03 H12    12
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.652200   -1.200370    1.680250     1XA   0  0.32870  0.32870 NH03 H13    13
   20    NH04A EQUATORIAL-CYCLOHEXYLAMINE
   3     2 1     6 1     8 1    15 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.30910 -0.30910 CYCX C1      1
   3     1 1     3 1     9 1    16 1     0 0     0 0    0.000000    0.000000    1.527210     1XA   0 -0.31780 -0.31780 CYCX C2      2
   3     2 1     4 1    10 1    17 1     0 0     0 0    1.425940    0.000000    2.073990     1XA   0 -0.30790 -0.30790 CYCX C3      3
   3     3 1     5 1     7 1    18 1     0 0     0 0    2.231170   -1.177520    1.538120     1XA   0  0.02570  0.02570 CYCX C4      4
   3     4 1     6 1    11 1    19 1     0 0     0 0    2.229570   -1.167630    0.014320     1XA   0 -0.30790 -0.30790 CYCX C5      5
   3     1 1     5 1    12 1    20 1     0 0     0 0    0.808701   -1.175100   -0.545465     1XA   0 -0.31780 -0.31780 CYCX C6      6
  26     4 1    13 1    14 1     0 0     0 0     0 0    3.611710   -1.074590    2.018440     1XA   0 -0.83630 -0.83630 CYCX N7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.027130   -0.032830   -0.382139     1XA   0  0.16070  0.16070 CYCX H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.550721    0.867025    1.909950     1XA   0  0.16340  0.16340 CYCX H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.944730    0.921373    1.780980     1XA   0  0.17040  0.17040 CYCX H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.762530   -0.266898   -0.315157     1XA   0  0.17040  0.17040 CYCX H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.834697   -1.146210   -1.640910     1XA   0  0.16340  0.16340 CYCX H12    12
  43     7 1     0 0     0 0     0 0     0 0     0 0    4.143610   -1.883280    1.695270     1XA   0  0.32820  0.32820 CYCX H13    13
  43     7 1     0 0     0 0     0 0     0 0     0 0    3.619790   -1.122700    3.037740     1XA   0  0.32820  0.32820 CYCX H14    14
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.441856    0.938664   -0.359791     1XA   0  0.15400  0.15400 CYCX H15    15
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.529858   -0.891814    1.888160     1XA   0  0.15000  0.15000 CYCX H16    16
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.415900   -0.024574    3.171940     1XA   0  0.15110  0.15110 CYCX H17    17
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.730510   -2.107400    1.869960     1XA   0  0.13030  0.13030 CYCX H18    18
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.795720   -2.029210   -0.364313     1XA   0  0.15110  0.15110 CYCX H19    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.311724   -2.114670   -0.268693     1XA   0  0.15000  0.15000 CYCX H20    20
   20    NH04B AXIAL-CYCLOHEXYLAMINE
   3     2 1     6 1     8 1    15 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.31330 -0.31330 CYCX C1      1
   3     1 1     3 1     9 1    16 1     0 0     0 0    0.000000    0.000000    1.527100     1XA   0 -0.30350 -0.30350 CYCX C2      2
   3     2 1     4 1    10 1    17 1     0 0     0 0    1.427150    0.000000    2.070030     1XA   0 -0.31220 -0.31220 CYCX C3      3
   3     3 1     5 1     7 1    18 1     0 0     0 0    2.246520   -1.170480    1.527590     1XA   0  0.00450  0.00450 CYCX C4      4
   3     4 1     6 1    11 1    19 1     0 0     0 0    2.221820   -1.176400   -0.000461     1XA   0 -0.31230 -0.31230 CYCX C5      5
   3     1 1     5 1    12 1    20 1     0 0     0 0    0.797155   -1.180710   -0.549824     1XA   0 -0.30350 -0.30350 CYCX C6      6
  26     4 1    13 1    14 1     0 0     0 0     0 0    1.660000   -2.424840    2.015400     1XA   0 -0.83460 -0.83460 CYCX N7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.028160   -0.025420   -0.380219     1XA   0  0.15840  0.15840 CYCX H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.542441    0.874066    1.907250     1XA   0  0.15310  0.15310 CYCX H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.929330    0.935325    1.788660     1XA   0  0.15280  0.15280 CYCX H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.753550   -0.285157   -0.359841     1XA   0  0.15290  0.15290 CYCX H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.821050   -1.146030   -1.645710     1XA   0  0.15310  0.15310 CYCX H12    12
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.709150   -2.447010    3.034340     1XA   0  0.33020  0.33020 CYCX H13    13
  43     7 1     0 0     0 0     0 0     0 0     0 0    2.222890   -3.210670    1.688660     1XA   0  0.33020  0.33020 CYCX H14    14
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.445670    0.937471   -0.361851     1XA   0  0.14270  0.14270 CYCX H15    15
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.523100   -0.890486    1.889520     1XA   0  0.17940  0.17940 CYCX H16    16
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.422100   -0.031927    3.168040     1XA   0  0.15070  0.15070 CYCX H17    17
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.293410   -1.039970    1.855190     1XA   0  0.14130  0.14130 CYCX H18    18
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.781970   -2.044290   -0.374177     1XA   0  0.15070  0.15070 CYCX H19    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.304020   -2.115250   -0.264554     1XA   0  0.17940  0.17940 CYCX H20    20
   11    NH06A EQUATORIAL AZETIDINE
  26     5 1     4 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.68580 -0.68580 EQAZ N1      1
   3     1 1     7 1     6 1     3 1     0 0     0 0    0.000000    0.000000    1.482090     1XA   0 -0.12850 -0.12850 EQAZ C2      2
   3     2 1     9 1     8 1     4 1     0 0     0 0    1.537190    0.000000    1.433400     1XA   0 -0.35600 -0.35600 EQAZ C3      3
   3     1 1     3 1    11 1    10 1     0 0     0 0    1.367090    0.572497    0.016143     1XA   0 -0.12850 -0.12850 EQAZ C4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.710074    0.592414   -0.430889     1XA   0  0.33090  0.33090 EQAZ H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.509393   -0.853792    1.939320     1XA   0  0.16660  0.16660 EQAZ H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.383627    0.928242    1.930960     1XA   0  0.14380  0.14380 EQAZ H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.074680    0.600622    2.169140     1XA   0  0.16530  0.16530 EQAZ H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.941240   -1.013520    1.414530     1XA   0  0.18170  0.18170 EQAZ H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.025010    0.207515   -0.778482     1XA   0  0.16660  0.16660 EQAZ H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.393060    1.672270    0.025693     1XA   0  0.14380  0.14380 EQAZ H11    11
   11    NH06J AZETIDINE, RING PLANAR
  26     5 1     4 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.70160 -0.70160 EQAZ N1      1
   3     1 1     7 1     6 1     3 1     0 0     0 0    0.000000    0.000000    1.489370     1XA   0 -0.11760 -0.11760 EQAZ C2      2
   3     2 1     9 1     8 1     4 1     0 0     0 0    1.542020    0.000000    1.519960     1XA   0 -0.38540 -0.38540 EQAZ C3      3
   3     1 1     3 1    11 1    10 1     0 0     0 0    1.489150    0.000000   -0.021429     1XA   0 -0.11760 -0.11760 EQAZ C4      4
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.390922    0.856727   -0.385467     1XA   0  0.33320  0.33320 EQAZ H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.475056   -0.896597    1.899430     1XA   0  0.16860  0.16860 EQAZ H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.469485    0.875684    1.951840     1XA   0  0.15350  0.15350 EQAZ H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.985620    0.897013    1.957350     1XA   0  0.16980  0.16980 EQAZ H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.006190   -0.876433    1.977300     1XA   0  0.17500  0.17500 EQAZ H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.892240   -0.896561   -0.502439     1XA   0  0.16860  0.16860 EQAZ H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.944820    0.875666   -0.497517     1XA   0  0.15350  0.15350 EQAZ H11    11
   17    NH07A EQUATORIAL-PIPERIDINE
  26     2 1     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.69380 -0.69380 AXPI N1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.462000     1XA   0 -0.12970 -0.12970 AXPI C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.439430    0.000000    1.959120     1XA   0 -0.30530 -0.30530 AXPI C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.189910   -1.211860    1.410260     1XA   0 -0.32130 -0.32130 AXPI C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.066580   -1.275120   -0.110865     1XA   0 -0.30530 -0.30530 AXPI C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.601957   -1.224730   -0.524874     1XA   0 -0.12970 -0.12970 AXPI C6      6
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.959241    0.075646   -0.337267     1XA   0  0.33560  0.33560 AXPI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.526151   -0.877439    1.884860     1XA   0  0.12870  0.12870 AXPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.525361    0.896175    1.808540     1XA   0  0.16530  0.16530 AXPI H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.457800    0.003400    3.055220     1XA   0  0.15670  0.15670 AXPI H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.923420    0.921122    1.615920     1XA   0  0.16780  0.16780 AXPI H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.761350   -2.125760    1.843460     1XA   0  0.14910  0.14910 AXPI H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.243060   -1.183480    1.711820     1XA   0  0.16310  0.16310 AXPI H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.535390   -2.186440   -0.500085     1XA   0  0.15670  0.15670 AXPI H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.582090   -0.418709   -0.559549     1XA   0  0.16780  0.16780 AXPI H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.093154   -2.136880   -0.157932     1XA   0  0.12880  0.12880 AXPI H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.511979   -1.215150   -1.616210     1XA   0  0.16530  0.16530 AXPI H17    17
   17    NH07B AXIAL-PIPERIDINE
  26     2 1     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.67210 -0.67210 AXPI N1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.464470     1XA   0 -0.14050 -0.14050 AXPI C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.396560    0.000000    2.086840     1XA   0 -0.32020 -0.32020 AXPI C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.222330   -1.164300    1.542440     1XA   0 -0.31500 -0.31500 AXPI C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.235690   -1.142600    0.014935     1XA   0 -0.32020 -0.32020 AXPI C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.807668   -1.100740   -0.529718     1XA   0 -0.14060 -0.14060 AXPI C6      6
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.403336    0.881379   -0.323341     1XA   0  0.32230  0.32230 AXPI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.541857   -0.898781    1.787400     1XA   0  0.15940  0.15940 AXPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.581873    0.862553    1.807300     1XA   0  0.16840  0.16840 AXPI H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.325720   -0.050404    3.180490     1XA   0  0.16070  0.16070 AXPI H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.896300    0.947590    1.843400     1XA   0  0.14600  0.14600 AXPI H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.778780   -2.109380    1.883990     1XA   0  0.15300  0.15300 AXPI H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.243370   -1.134330    1.939440     1XA   0  0.16430  0.16430 AXPI H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.769120   -2.014990   -0.382530     1XA   0  0.16070  0.16070 AXPI H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.777280   -0.252386   -0.333106     1XA   0  0.14600  0.14600 AXPI H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.291775   -2.034360   -0.269178     1XA   0  0.15940  0.15940 AXPI H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.806811   -1.031250   -1.622960     1XA   0  0.16840  0.16840 AXPI H17    17
   20    NH09A EQUATORIAL-N-METHYL PIPERIDINE
   3     2 1     6 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.30940 -0.30940 AXNM C1      1
   3     1 1     3 1    10 1    11 1     0 0     0 0    0.000000    0.000000    1.522160     1XA   0 -0.11800 -0.11800 AXNM C2      2
  26     2 1     4 1     7 1     0 0     0 0     0 0    1.365730    0.000000    2.036950     1XA   0 -0.55540 -0.55540 AXNM N3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.074170    1.199310    1.601100     1XA   0 -0.11800 -0.11800 AXNM C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.160670    1.249620    0.082253     1XA   0 -0.30940 -0.30940 AXNM C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.765961    1.206340   -0.533243     1XA   0 -0.32040 -0.32040 AXNM C6      6
   3     3 1    18 1    19 1    20 1     0 0     0 0    1.363520   -0.091870    3.487800     1XA   0 -0.28370 -0.28370 AXNM C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.032280   -0.002131   -0.369224     1XA   0  0.15890  0.15890 AXNM H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.476493   -0.923572   -0.347594     1XA   0  0.16720  0.16720 AXNM H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.507343   -0.894045    1.902400     1XA   0  0.16520  0.16520 AXNM H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.566610    0.879247    1.893620     1XA   0  0.12710  0.12710 AXNM H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.078840    1.179250    2.038770     1XA   0  0.16520  0.16520 AXNM H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.573780    2.116770    1.975230     1XA   0  0.12710  0.12710 AXNM H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.743320    0.387449   -0.261302     1XA   0  0.16720  0.16720 AXNM H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.696560    2.154590   -0.227306     1XA   0  0.15890  0.15890 AXNM H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.824191    1.177600   -1.627160     1XA   0  0.16370  0.16370 AXNM H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.224949    2.124320   -0.267152     1XA   0  0.15080  0.15080 AXNM H17    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.852056    0.760925    3.970620     1XA   0  0.13090  0.13090 AXNM H18    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.859455   -1.012680    3.793940     1XA   0  0.16610  0.16610 AXNM H19    19
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.393840   -0.125671    3.852470     1XA   0  0.16610  0.16610 AXNM H20    20
   20    NH09B AXIAL-N-METHYL PIPERIDINE
   3     2 1     6 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.32470 -0.32470 AXNM C1      1
   3     1 1     3 1    10 1    11 1     0 0     0 0    0.000000    0.000000    1.530820     1XA   0 -0.13470 -0.13470 AXNM C2      2
  26     2 1     4 1     7 1     0 0     0 0     0 0    1.333790    0.000000    2.130270     1XA   0 -0.54510 -0.54510 AXNM N3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.122690    1.119090    1.616940     1XA   0 -0.13470 -0.13470 AXNM C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.220250    1.169820    0.090056     1XA   0 -0.32470 -0.32470 AXNM C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.821072    1.177340   -0.524221     1XA   0 -0.31470 -0.31470 AXNM C6      6
   3     3 1    18 1    19 1    20 1     0 0     0 0    2.013820   -1.279980    2.001490     1XA   0 -0.29030 -0.29030 AXNM C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.031220    0.050527   -0.370314     1XA   0  0.16060  0.16060 AXNM H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.422481   -0.940205   -0.374763     1XA   0  0.15640  0.15640 AXNM H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.551732   -0.861690    1.924060     1XA   0  0.16570  0.16570 AXNM H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.517064    0.902402    1.885650     1XA   0  0.16210  0.16210 AXNM H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.118260    1.073540    2.073350     1XA   0  0.16570  0.16570 AXNM H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.647490    2.043740    1.973020     1XA   0  0.16200  0.16200 AXNM H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.780290    0.301965   -0.278901     1XA   0  0.15640  0.15640 AXNM H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.783430    2.060020   -0.215628     1XA   0  0.16060  0.16060 AXNM H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.876704    1.156080   -1.618610     1XA   0  0.16360  0.16360 AXNM H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.316187    2.114610   -0.252004     1XA   0  0.15120  0.15120 AXNM H17    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.400810   -2.052260    2.475350     1XA   0  0.16530  0.16530 AXNM H18    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.225060   -1.602500    0.969627     1XA   0  0.13410  0.13410 AXNM H19    19
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.965770   -1.227530    2.537860     1XA   0  0.16530  0.16530 AXNM H20    20
    4    NH10A AMMONIA  
  26     4 1     3 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.98890 -0.98890 NH3  N1      1
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    1.016790     1XA   0  0.32960  0.32960 NH3  H2      2
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.975602    0.000000   -0.286400     1XA   0  0.32970  0.32970 NH3  H3      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.382699   -0.897409   -0.286401     1XA   0  0.32970  0.32970 NH3  H4      4
    4    NH10T AMMONIA, PLANAR
  26     4 1     3 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -1.08310 -1.08310 NH3  N1      1
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.999511     1XA   0  0.36100  0.36100 NH3  H2      2
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.865600    0.000000   -0.499757     1XA   0  0.36100  0.36100 NH3  H3      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.865603    0.000000   -0.499755     1XA   0  0.36100  0.36100 NH3  H4      4
   10    NH11A ETHYLAMINE 
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.16040  0.16040 ETHA H1      1
   3     1 1     5 1     4 1     3 1     0 0     0 0    0.000000    0.000000    1.094430     1XA   0 -0.12770 -0.12770 ETHA C2      2
   3     2 1     9 1     8 1     7 1     0 0     0 0    1.431820    0.000000    1.602510     1XA   0 -0.47350 -0.47350 ETHA C3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.501677   -0.928761    1.411450     1XA   0  0.13160  0.13160 ETHA H4      4
  26     2 1    10 1     6 1     0 0     0 0     0 0   -0.681834    1.220900    1.533760     1XA   0 -0.83000 -0.83000 ETHA N5      5
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.634970    1.232410    1.174280     1XA   0  0.33150  0.33150 ETHA H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.975050   -0.880784    1.249340     1XA   0  0.15610  0.15610 ETHA H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.949040    0.898221    1.259860     1XA   0  0.17750  0.17750 ETHA H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.454510   -0.009170    2.696780     1XA   0  0.14870  0.14870 ETHA H9      9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.766050    1.208360    2.549420     1XA   0  0.32530  0.32530 ETHA H10    10
   10    NH11B ETHYLAMINE, C-C-N-LP ANTI
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.16340  0.16340 ETHA H1      1
   3     1 1     3 1     4 1     5 1     0 0     0 0    0.000000    0.000000    1.094640     1XA   0 -0.13100 -0.13100 ETHA C2      2
   3     2 1     7 1     8 1     9 1     0 0     0 0    1.435300    0.000000    1.612450     1XA   0 -0.48590 -0.48590 ETHA C3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.506808   -0.919616    1.403920     1XA   0  0.16340  0.16340 ETHA H4      4
  26     2 1     6 1    10 1     0 0     0 0     0 0   -0.828349    1.125390    1.532700     1XA   0 -0.82180 -0.82180 ETHA N5      5
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.854944    1.145880    2.551410     1XA   0  0.32480  0.32480 ETHA H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.994290   -0.867116    1.246680     1XA   0  0.15970  0.15970 ETHA H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.962630    0.902789    1.288550     1XA   0  0.15130  0.15130 ETHA H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.451140   -0.025166    2.706580     1XA   0  0.15130  0.15130 ETHA H9      9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.385255    1.998440    1.249190     1XA   0  0.32480  0.32480 ETHA H10    10
   14    NH14A ANILINE, N PUCKERED
   2     7 1     6 2     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.29020  0.29020 ANIL C1      1
   2     1 1     8 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.400680     1XA   0 -0.25280 -0.25280 ANIL C2      2
   2     2 2     9 1     4 1     0 0     0 0     0 0    1.200340    0.000000    2.106650     1XA   0 -0.18000 -0.18000 ANIL C3      3
   2     3 1    10 1     5 2     0 0     0 0     0 0    2.420530    0.017586    1.431450     1XA   0 -0.23240 -0.23240 ANIL C4      4
   2     4 2    11 1     6 1     0 0     0 0     0 0    2.424330    0.026754    0.036771     1XA   0 -0.18000 -0.18000 ANIL C5      5
   2     1 2     5 1    12 1     0 0     0 0     0 0    1.227300    0.026775   -0.674738     1XA   0 -0.25280 -0.25280 ANIL C6      6
  25     1 1    14 1    13 1     0 0     0 0     0 0   -1.208080    0.070905   -0.713672     1XA   0 -0.88130 -0.88130 ANIL N7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.947717   -0.008412    1.936410     1XA   0  0.19190  0.19190 ANIL H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.178560   -0.006492    3.193810     1XA   0  0.19980  0.19980 ANIL H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.355620    0.017424    1.984410     1XA   0  0.19440  0.19440 ANIL H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.366440    0.041660   -0.506033     1XA   0  0.19980  0.19980 ANIL H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.239510    0.039153   -1.763260     1XA   0  0.19190  0.19190 ANIL H12    12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -1.990620   -0.342623   -0.217074     1XA   0  0.35560  0.35560 ANIL H13    13
  43     7 1     0 0     0 0     0 0     0 0     0 0   -1.145020   -0.324000   -1.646430     1XA   0  0.35560  0.35560 ANIL H14    14
   14    NH14T ANILINE, PLANAR
   2     7 1     6 2     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.38310  0.38310 ANIL C1      1
   2     1 1     8 1     3 2     0 0     0 0     0 0    0.000000    0.000000    1.403640     1XA   0 -0.27090 -0.27090 ANIL C2      2
   2     2 2     9 1     4 1     0 0     0 0     0 0    1.199280    0.000000    2.109730     1XA   0 -0.17340 -0.17340 ANIL C3      3
   2     3 1    10 1     5 2     0 0     0 0     0 0    2.422260   -0.000021    1.439200     1XA   0 -0.24330 -0.24330 ANIL C4      4
   2     4 2    11 1     6 1     0 0     0 0     0 0    2.426370   -0.000873    0.044412     1XA   0 -0.17340 -0.17340 ANIL C5      5
   2     1 2     5 1    12 1     0 0     0 0     0 0    1.232540   -0.000667   -0.671139     1XA   0 -0.27100 -0.27100 ANIL C6      6
  25     1 1    14 1    13 1     0 0     0 0     0 0   -1.185620    0.000435   -0.704277     1XA   0 -0.97450 -0.97450 ANIL N7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.947839    0.000115    1.939160     1XA   0  0.18630  0.18630 ANIL H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.173220   -0.000116    3.196990     1XA   0  0.19740  0.19740 ANIL H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.355910    0.000257    1.994240     1XA   0  0.19060  0.19060 ANIL H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.368770   -0.001628   -0.498478     1XA   0  0.19740  0.19740 ANIL H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.249110   -0.000825   -1.759700     1XA   0  0.18630  0.18630 ANIL H12    12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -2.073020    0.000760   -0.229472     1XA   0  0.38280  0.38280 ANIL H13    13
  43     7 1     0 0     0 0     0 0     0 0     0 0   -1.192870    0.000437   -1.710670     1XA   0  0.38280  0.38280 ANIL H14    14
   14    NH15A PYRROLIDINE, N-H EQ
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.32740 -0.32740 PYRR C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.547910     1XA   0 -0.32810 -0.32810 PYRR C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.486820    0.000000    1.924380     1XA   0 -0.13340 -0.13340 PYRR C3      3
  26     3 1    12 1     5 1     0 0     0 0     0 0    2.099960   -0.660050    0.771462     1XA   0 -0.69160 -0.69160 PYRR N4      4
   3     1 1     4 1    14 1    13 1     0 0     0 0    1.486430    0.008659   -0.376011     1XA   0 -0.13360 -0.13360 PYRR C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.529387    0.858252   -0.422210     1XA   0  0.16260  0.16260 PYRR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.478493   -0.904636   -0.382073     1XA   0  0.17440  0.17440 PYRR H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.485891   -0.900617    1.930500     1XA   0  0.17430  0.17430 PYRR H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.523049    0.862413    1.969260     1XA   0  0.16260  0.16260 PYRR H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.698700   -0.549504    2.846300     1XA   0  0.16940  0.16940 PYRR H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.839170    1.038230    2.057190     1XA   0  0.13370  0.13370 PYRR H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0    3.113900   -0.548756    0.772073     1XA   0  0.33420  0.33420 PYRR H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.700540   -0.532136   -1.302600     1XA   0  0.16930  0.16930 PYRR H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.835600    1.049240   -0.499327     1XA   0  0.13360  0.13360 PYRR H14    14
   14    NH15J PYRROLIDINE -- RING PLANAR 
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.35140 -0.35140 PYRR C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.539690     1XA   0 -0.35140 -0.35140 PYRR C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.477750    0.000000    1.980370     1XA   0 -0.10990 -0.10990 PYRR C3      3
  26     3 1    12 1     5 1     0 0     0 0     0 0    2.315000    0.000000    0.769552     1XA   0 -0.71860 -0.71860 PYRR N4      4
   3     1 1     4 1    14 1    13 1     0 0     0 0    1.477360    0.000000   -0.441019     1XA   0 -0.10990 -0.10990 PYRR C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.520837    0.879177   -0.388607     1XA   0  0.16690  0.16690 PYRR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.522038   -0.875007   -0.394908     1XA   0  0.17160  0.17160 PYRR H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.521946   -0.875107    1.934650     1XA   0  0.17160  0.17160 PYRR H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.520793    0.879243    1.928360     1XA   0  0.16690  0.16690 PYRR H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.696390   -0.890881    2.580150     1XA   0  0.16390  0.16390 PYRR H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.706120    0.867617    2.610280     1XA   0  0.14930  0.14930 PYRR H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.912340    0.820303    0.769474     1XA   0  0.33770  0.33770 PYRR H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.695800   -0.890875   -1.040810     1XA   0  0.16390  0.16390 PYRR H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.705480    0.867644   -1.070910     1XA   0  0.14930  0.14930 PYRR H14    14
   11    NH16A 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP GAUCHE
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.40250 -0.40250 NH16 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.336780     1XA   0 -0.11950 -0.11950 NH16 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.240680    0.000000    2.174310     1XA   0 -0.17020 -0.17020 NH16 C3      3
  26     3 1    11 1     5 1     0 0     0 0     0 0    1.209890   -1.150340    3.084480     1XA   0 -0.83390 -0.83390 NH16 N1      4
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.024920   -1.131350    3.695390     1XA   0  0.33400  0.33400 NH16 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.921380   -0.003356   -0.572383     1XA   0  0.17780  0.17780 NH16 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926651    0.009633   -0.567182     1XA   0  0.17000  0.17000 NH16 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.938381   -0.023613    1.887360     1XA   0  0.19520  0.19520 NH16 H4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.123170    0.039350    1.514630     1XA   0  0.14520  0.14520 NH16 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.264760    0.904100    2.794210     1XA   0  0.17130  0.17130 NH16 H6     10
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.278730   -2.006520    2.537020     1XA   0  0.33270  0.33270 NH16 H7     11
   11    NH16B 3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.39310 -0.39310 NH16 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.336180     1XA   0 -0.16190 -0.16190 NH16 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.234960    0.000000    2.190990     1XA   0 -0.13890 -0.13890 NH16 C3      3
  26     3 1    11 1     5 1     0 0     0 0     0 0    2.441620    0.233148    1.399430     1XA   0 -0.84030 -0.84030 NH16 N1      4
  43     4 1     0 0     0 0     0 0     0 0     0 0    3.262020    0.160031    1.997770     1XA   0  0.33720  0.33720 NH16 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.928079    0.002235   -0.561425     1XA   0  0.17080  0.17080 NH16 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.927402   -0.017489   -0.560412     1XA   0  0.20260  0.20260 NH16 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.946151   -0.002247    1.876000     1XA   0  0.17530  0.17530 NH16 H4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.090410    0.726274    3.009540     1XA   0  0.14100  0.14100 NH16 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.336010   -0.980021    2.674090     1XA   0  0.17410  0.17410 NH16 H6     10
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.426560    1.188000    1.044600     1XA   0  0.33310  0.33310 NH16 H7     11
   11    NH16C 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP ANTI
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.39850 -0.39850 NH16 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.337410     1XA   0 -0.14430 -0.14430 NH16 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.241940    0.000000    2.181260     1XA   0 -0.16900 -0.16900 NH16 C3      3
  26     3 1    11 1     5 1     0 0     0 0     0 0    1.414820    1.197100    3.016120     1XA   0 -0.82120 -0.82120 NH16 N1      4
  43     4 1     0 0     0 0     0 0     0 0     0 0    0.639637    1.263800    3.674570     1XA   0  0.32630  0.32630 NH16 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.919200    0.022354   -0.575908     1XA   0  0.17870  0.17870 NH16 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.928463   -0.030027   -0.563749     1XA   0  0.17480  0.17480 NH16 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.949136    0.034510    1.874000     1XA   0  0.17420  0.17420 NH16 H4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.249460   -0.867376    2.850860     1XA   0  0.17330  0.17330 NH16 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.122340   -0.090985    1.536110     1XA   0  0.17520  0.17520 NH16 H6     10
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.344660    2.021460    2.420470     1XA   0  0.33060  0.33060 NH16 H7     11
   14    NH17A 2-ME,3-AMINOPROPENE, C=C-C-N SK, C-C-N-LP GAUCHE
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.44190 -0.44190 NH17 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.339910     1XA   0  0.10430  0.10430 NH17 C2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.291230    0.000000    2.112530     1XA   0 -0.16950 -0.16950 NH17 C3      3
  26     3 1     5 1    11 1     0 0     0 0     0 0    1.378370   -1.217160    2.930390     1XA   0 -0.83560 -0.83560 NH17 N1      4
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.214750   -1.182630    3.511500     1XA   0  0.33590  0.33590 NH17 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.923214   -0.003144   -0.571644     1XA   0  0.17090  0.17090 NH17 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.925361    0.010268   -0.568695     1XA   0  0.16700  0.16700 NH17 H3      7
   3     2 1    14 1    13 1    12 1     0 0     0 0   -1.259350   -0.019086    2.156200     1XA   0 -0.50420 -0.50420 NH17 C4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.132980    0.136626    1.414910     1XA   0  0.14830  0.14830 NH17 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.301170    0.854236    2.801020     1XA   0  0.16570  0.16570 NH17 H6     10
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.491580   -2.018660    2.311100     1XA   0  0.33320  0.33320 NH17 H7     11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.323430    0.878025    2.782590     1XA   0  0.16150  0.16150 NH17 H4     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.146610   -0.058173    1.519340     1XA   0  0.16380  0.16380 NH17 H8     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.260230   -0.879494    2.829320     1XA   0  0.20060  0.20060 NH17 H9     14
   14    NH17B 2-ME,3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE 
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.43420 -0.43420 NH17 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.338390     1XA   0  0.07210  0.07210 NH17 C2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.274200    0.000000    2.144370     1XA   0 -0.13740 -0.13740 NH17 C3      3
  26     3 1     5 1    11 1     0 0     0 0     0 0    2.459030    0.241421    1.323610     1XA   0 -0.84180 -0.84180 NH17 N1      4
  43     4 1     0 0     0 0     0 0     0 0     0 0    3.294660    0.159007    1.899740     1XA   0  0.33720  0.33720 NH17 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.930001   -0.000101   -0.560387     1XA   0  0.16450  0.16450 NH17 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926653   -0.018254   -0.560698     1XA   0  0.20440  0.20440 NH17 H3      7
   3     2 1    14 1    13 1    12 1     0 0     0 0   -1.263790   -0.011662    2.150470     1XA   0 -0.51430 -0.51430 NH17 C4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.152260    0.719805    2.973710     1XA   0  0.13840  0.13840 NH17 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.389510   -0.983453    2.618860     1XA   0  0.17220  0.17220 NH17 H6     10
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.436900    1.200990    0.982416     1XA   0  0.33350  0.33350 NH17 H7     11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.339800    0.884542    2.776600     1XA   0  0.16450  0.16450 NH17 H4     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.146940   -0.057676    1.508980     1XA   0  0.17540  0.17540 NH17 H8     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.287440   -0.875267    2.825120     1XA   0  0.16560  0.16560 NH17 H9     14
   12    NH18A ETHYLENEDIAMINE, N-C-C-N ANTI
  26     2 1     9 1    10 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.84260 -0.84260 NH18 N1      1
   3     1 1     3 1     5 1     6 1     0 0     0 0    0.000000    0.000000    1.464360     1XA   0 -0.12210 -0.12210 NH18 C2      2
   3     2 1     4 1     7 1     8 1     0 0     0 0    1.429450    0.000000    1.977580     1XA   0 -0.12210 -0.12210 NH18 C3      3
  26     3 1    11 1    12 1     0 0     0 0     0 0    1.429470    0.011654    3.441900     1XA   0 -0.84260 -0.84260 NH18 N4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.545220   -0.847655    1.914750     1XA   0  0.12400  0.12400 NH18 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.489209    0.912496    1.813950     1XA   0  0.17870  0.17870 NH18 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.972240   -0.852767    1.533960     1XA   0  0.12400  0.12400 NH18 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.921260    0.908283    1.620740     1XA   0  0.17870  0.17870 NH18 H8      8
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.950368    0.118690   -0.345152     1XA   0  0.33590  0.33590 NH18 H9      9
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.310550   -0.908678   -0.340147     1XA   0  0.32620  0.32620 NH18 H10    10
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.380170    0.130370    3.786100     1XA   0  0.33590  0.33590 NH18 H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.116330   -0.893398    3.789260     1XA   0  0.32620  0.32620 NH18 H12    12
   12    NH18B ETHYLENEDIAMINE, N-C-C-N GAUCHE
  26    10 1     9 1     2 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.85610 -0.85610 NH18 N1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.467540     1XA   0 -0.12190 -0.12190 NH18 C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.435660    0.000000    1.962250     1XA   0 -0.12190 -0.12190 NH18 C3      3
  26     3 1    12 1    11 1     0 0     0 0     0 0    2.146610   -1.137740    1.367400     1XA   0 -0.85620 -0.85620 NH18 N4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.525728   -0.861762    1.904570     1XA   0  0.14710  0.14710 NH18 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.501817    0.909691    1.814190     1XA   0  0.15320  0.15320 NH18 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.892310    0.972438    1.725960     1XA   0  0.14710  0.14710 NH18 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.442810   -0.117827    3.051090     1XA   0  0.15320  0.15320 NH18 H8      8
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.934241    0.213062   -0.344544     1XA   0  0.33540  0.33540 NH18 H9      9
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.201197   -0.948237   -0.313364     1XA   0  0.34240  0.34240 NH18 H10    10
  43     4 1     0 0     0 0     0 0     0 0     0 0    3.034550   -1.277460    1.845900     1XA   0  0.33540  0.33540 NH18 H11    11
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.384850   -0.891879    0.407925     1XA   0  0.34240  0.34240 NH18 H12    12
   17    NH19A N-METHYLANILINE, N-PUCKERED
   2     2 1     6 2     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.33580  0.33580 NH19 C1      1
   2     1 1     3 2     8 1     0 0     0 0     0 0    0.000000    0.000000    1.405030     1XA   0 -0.26350 -0.26350 NH19 C2      2
   2     2 2     4 1     9 1     0 0     0 0     0 0    1.193520    0.000000    2.116720     1XA   0 -0.17980 -0.17980 NH19 C3      3
   2     3 1     5 2    10 1     0 0     0 0     0 0    2.418370    0.012923    1.445960     1XA   0 -0.23320 -0.23320 NH19 C4      4
   2     4 2     6 1    11 1     0 0     0 0     0 0    2.424900    0.019887    0.053542     1XA   0 -0.17930 -0.17930 NH19 C5      5
   2     1 2     5 1    12 1     0 0     0 0     0 0    1.231850    0.014820   -0.670008     1XA   0 -0.26650 -0.26650 NH19 C6      6
  25     1 1    13 1    14 1     0 0     0 0     0 0   -1.219330    0.052429   -0.682677     1XA   0 -0.76320 -0.76320 NH19 N7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.950824   -0.000882    1.936100     1XA   0  0.19040  0.19040 NH19 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.165590   -0.006036    3.203810     1XA   0  0.19900  0.19900 NH19 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.351500    0.013579    2.002220     1XA   0  0.19330  0.19330 NH19 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.369320    0.028645   -0.485766     1XA   0  0.19800  0.19800 NH19 H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.268770    0.018084   -1.754680     1XA   0  0.20170  0.20170 NH19 H12    12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -1.975970   -0.348347   -0.138827     1XA   0  0.35800  0.35800 NH19 H13    13
   3     7 1    17 1    16 1    15 1     0 0     0 0   -1.266580   -0.338947   -2.080240     1XA   0 -0.29780 -0.29780 NH19 C7     14
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.311630   -0.365959   -2.393920     1XA   0  0.17480  0.17480 NH19 H1     15
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.756573    0.406145   -2.695610     1XA   0  0.17640  0.17640 NH19 H2     16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.810599   -1.320250   -2.276990     1XA   0  0.15620  0.15620 NH19 H3     17
   17    NH19T N-METHYLANILINE, N PLANAR
   2     2 1     6 2     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.40280  0.40280 NH19 C1      1
   2     1 1     3 2     8 1     0 0     0 0     0 0    0.000000    0.000000    1.407080     1XA   0 -0.27490 -0.27490 NH19 C2      2
   2     2 2     4 1     9 1     0 0     0 0     0 0    1.193710    0.000000    2.117490     1XA   0 -0.17450 -0.17450 NH19 C3      3
   2     3 1     5 2    10 1     0 0     0 0     0 0    2.420080    0.000063    1.449190     1XA   0 -0.24200 -0.24200 NH19 C4      4
   2     4 2     6 1    11 1     0 0     0 0     0 0    2.426470    0.000253    0.056500     1XA   0 -0.17330 -0.17330 NH19 C5      5
   2     1 2     5 1    12 1     0 0     0 0     0 0    1.235580   -0.000065   -0.669023     1XA   0 -0.28650 -0.28650 NH19 C6      6
  25     1 1    13 1    14 1     0 0     0 0     0 0   -1.194790   -0.000271   -0.686953     1XA   0 -0.83560 -0.83560 NH19 N7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.950249    0.000198    1.939380     1XA   0  0.18490  0.18490 NH19 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.164040    0.000000    3.204690     1XA   0  0.19700  0.19700 NH19 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.352470    0.000095    2.006420     1XA   0  0.19020  0.19020 NH19 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.371280    0.000124   -0.482517     1XA   0  0.19610  0.19610 NH19 H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.271460   -0.000296   -1.754090     1XA   0  0.19910  0.19910 NH19 H12    12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -2.045880   -0.000464   -0.146587     1XA   0  0.37880  0.37880 NH19 H13    13
   3     7 1    17 1    16 1    15 1     0 0     0 0   -1.291100   -0.000293   -2.123280     1XA   0 -0.26770 -0.26770 NH19 C7     14
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.346670   -0.000298   -2.399300     1XA   0  0.17260  0.17260 NH19 H1     15
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.823040    0.888196   -2.565910     1XA   0  0.16630  0.16630 NH19 H2     16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.823070   -0.888695   -2.565820     1XA   0  0.16640  0.16640 NH19 H3     17
   14    NH20A METHYLETHYLAMINE OXIDE, CNCC ANTI
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.29280 -0.29280 NH20 C1      1
  32     1 1     3 1     5 1     6 1     0 0     0 0    0.000000    0.000000    1.485450     1XA   0 -0.27100 -0.27100 NH20 N1      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.395390    0.000000    2.030670     1XA   0 -0.13440 -0.13440 NH20 C3      3
   3     3 1    12 1    13 1    14 1     0 0     0 0    1.346440   -0.036736    3.541130     1XA   0 -0.49940 -0.49940 NH20 C4      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.710186    1.058470    1.952040     1XA   0 -0.66460 -0.66460 NH20 O1      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.428018   -0.896952    1.787450     1XA   0  0.37130  0.37130 NH20 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.542473   -0.861727   -0.399982     1XA   0  0.15760  0.15760 NH20 H1      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.044260   -0.007261   -0.304783     1XA   0  0.21310  0.21310 NH20 H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.459715    0.939255   -0.300946     1XA   0  0.20550  0.20550 NH20 H4      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.941670   -0.850348    1.605340     1XA   0  0.15870  0.15870 NH20 H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.825620    0.934790    1.667430     1XA   0  0.19920  0.19920 NH20 H6     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.353250    0.055516    3.954990     1XA   0  0.16710  0.16710 NH20 H7     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.723394    0.787869    3.883250     1XA   0  0.23840  0.23840 NH20 H8     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.919232   -0.979217    3.897980     1XA   0  0.15110  0.15110 NH20 H9     14
   14    NH20B METHYLETHYLAMINE OXIDE, CNCC GAUCHE
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.30380 -0.30380 NH20 C1      1
  32     1 1     3 1     5 1     6 1     0 0     0 0    0.000000    0.000000    1.485930     1XA   0 -0.27120 -0.27120 NH20 N1      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.379930    0.000000    2.063270     1XA   0 -0.13470 -0.13470 NH20 C3      3
   3     3 1    12 1    13 1    14 1     0 0     0 0    2.211660   -1.226630    1.733090     1XA   0 -0.52350 -0.52350 NH20 C4      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.695054    1.072890    1.945740     1XA   0 -0.66380 -0.66380 NH20 O1      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.443088   -0.889311    1.786400     1XA   0  0.37110  0.37110 NH20 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.484945   -0.887380   -0.414590     1XA   0  0.16040  0.16040 NH20 H1      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.045960    0.054187   -0.293405     1XA   0  0.21560  0.21560 NH20 H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.508572    0.914508   -0.300547     1XA   0  0.20250  0.20250 NH20 H4      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.822430    0.930921    1.705250     1XA   0  0.20150  0.20150 NH20 H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.202090    0.107363    3.133870     1XA   0  0.21420  0.21420 NH20 H6     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.141610   -1.197690    2.306580     1XA   0  0.19070  0.19070 NH20 H7     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.688910   -2.149140    2.005080     1XA   0  0.16550  0.16550 NH20 H8     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.477140   -1.277620    0.675241     1XA   0  0.17560  0.17560 NH20 H9     14
   14    NH21A METHYLETHYLHYDROXYLAMINE, CNCC ANTI
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.26770 -0.26770 NH21 C1      1
  26     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.458290     1XA   0 -0.28380 -0.28380 NH21 N1      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.366810    0.000000    1.980140     1XA   0 -0.09960 -0.09960 NH21 C3      3
   3     3 1    13 1    12 1    11 1     0 0     0 0    1.376060    0.033678    3.496450     1XA   0 -0.48790 -0.48790 NH21 C4      4
  16     2 1    14 1     0 0     0 0     0 0     0 0   -0.548683   -1.299730    1.825190     1XA   0 -0.62530 -0.62530 NH21 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.578820   -0.836866   -0.415136     1XA   0  0.15540  0.15540 NH21 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.030780   -0.072115   -0.348468     1XA   0  0.17690  0.17690 NH21 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.427207    0.945821   -0.342817     1XA   0  0.16220  0.16220 NH21 H3      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.919400   -0.876596    1.606520     1XA   0  0.15490  0.15490 NH21 H4      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.847860    0.898218    1.577400     1XA   0  0.16020  0.16020 NH21 H5     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.400750    0.092952    3.873270     1XA   0  0.15840  0.15840 NH21 H6     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.821946    0.903543    3.857350     1XA   0  0.16480  0.16480 NH21 H7     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.914407   -0.869332    3.897830     1XA   0  0.17880  0.17880 NH21 H8     13
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.322670   -1.040670    2.355420     1XA   0  0.45250  0.45250 NH21 H9     14
   14    NH21B METHYLETHYLHYDROXYLAMINE, CNCC GAUCHE
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.27410 -0.27410 NH21 C1      1
  26     1 1     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.457590     1XA   0 -0.28210 -0.28210 NH21 N1      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.348170    0.000000    2.034830     1XA   0 -0.10660 -0.10660 NH21 C3      3
   3     3 1    13 1    12 1    11 1     0 0     0 0    2.266430   -1.144320    1.620750     1XA   0 -0.50620 -0.50620 NH21 C4      4
  16     2 1    14 1     0 0     0 0     0 0     0 0   -0.600891   -1.270970    1.836770     1XA   0 -0.62590 -0.62590 NH21 O1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.469059   -0.891259   -0.432996     1XA   0  0.16200  0.16200 NH21 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.034780    0.051176   -0.341795     1XA   0  0.17550  0.17550 NH21 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.529856    0.894272   -0.339691     1XA   0  0.15990  0.15990 NH21 H3      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.788070    0.968907    1.771060     1XA   0  0.16200  0.16200 NH21 H4      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.210740   -0.007674    3.119880     1XA   0  0.17050  0.17050 NH21 H5     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.193950   -1.102170    2.198820     1XA   0  0.15970  0.15970 NH21 H6     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.782620   -2.103070    1.813920     1XA   0  0.19560  0.19560 NH21 H7     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.534030   -1.094470    0.563035     1XA   0  0.15750  0.15750 NH21 H8     13
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.354050   -0.970823    2.375440     1XA   0  0.45210  0.45210 NH21 H9     14
   11    NH22A ETHYLAMINE N-OXIDE ONCC GAUCHE
  44     2 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.38000  0.38000 NH22 H1      1
  32     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.036600     1XA   0 -0.35240 -0.35240 NH22 N1      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.428720    0.000000    1.487570     1XA   0 -0.16160 -0.16160 NH22 C3      3
   3     3 1    11 1    10 1     9 1     0 0     0 0    1.472890   -0.068705    2.996620     1XA   0 -0.49780 -0.49780 NH22 C4      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.706734    1.039850    1.541420     1XA   0 -0.66690 -0.66690 NH22 O1      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.406859   -0.916868    1.306010     1XA   0  0.37000  0.37000 NH22 H2      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.947410   -0.838652    1.006830     1XA   0  0.15880  0.15880 NH22 H5      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.829770    0.944144    1.117400     1XA   0  0.20730  0.20730 NH22 H6      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.501250    0.026136    3.351880     1XA   0  0.17010  0.17010 NH22 H7      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.864984    0.742177    3.394550     1XA   0  0.23970  0.23970 NH22 H8     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.075630   -1.022790    3.357130     1XA   0  0.15270  0.15270 NH22 H9     11
   11    NH22B ETHYLAMINE N-OXIDE, ONCC ANTI
  44     2 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.36950  0.36950 NH22 H1      1
  32     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.038110     1XA   0 -0.34940 -0.34940 NH22 N1      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.425170    0.000000    1.484840     1XA   0 -0.15680 -0.15680 NH22 C3      3
   3     3 1    11 1    10 1     9 1     0 0     0 0    2.225990   -1.157720    0.917777     1XA   0 -0.52590 -0.52590 NH22 C4      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.701466    1.039290    1.551600     1XA   0 -0.66570 -0.66570 NH22 O1      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.407713   -0.917941    1.300520     1XA   0  0.36950  0.36950 NH22 H2      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.801970    0.975756    1.178020     1XA   0  0.21190  0.21190 NH22 H5      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.364260   -0.010560    2.573120     1XA   0  0.21180  0.21180 NH22 H6      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.256170   -1.108490    1.277370     1XA   0  0.19540  0.19540 NH22 H7      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.813690   -2.122600    1.227400     1XA   0  0.16990  0.16990 NH22 H8     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.256050   -1.129640   -0.175490     1XA   0  0.16990  0.16990 NH22 H9     11
   11    NH23A ETHYLHYDROXYLAMINE, ONCC GAUCHE
  43     2 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.35580  0.35580 NH23 H1      1
  26     1 1     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.022260     1XA   0 -0.39340 -0.39340 NH23 N1      2
   3     2 1     4 1     6 1     7 1     0 0     0 0    1.395360    0.000000    1.465610     1XA   0 -0.12070 -0.12070 NH23 C3      3
   3     3 1     8 1     9 1    10 1     0 0     0 0    1.474610    0.050311    2.979320     1XA   0 -0.48450 -0.48450 NH23 C4      4
  16     2 1    11 1     0 0     0 0     0 0     0 0   -0.526055   -1.321300    1.325830     1XA   0 -0.63400 -0.63400 NH23 O1      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.936350   -0.876377    1.082420     1XA   0  0.16100  0.16100 NH23 H4      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.847380    0.896849    1.025810     1XA   0  0.15930  0.15930 NH23 H5      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.514650    0.100886    3.312120     1XA   0  0.15870  0.15870 NH23 H6      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.943549    0.928182    3.354840     1XA   0  0.16670  0.16670 NH23 H7      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.020990   -0.844415    3.408640     1XA   0  0.17720  0.17720 NH23 H8     10
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.294000   -1.102390    1.880340     1XA   0  0.45390  0.45390 NH23 H9     11
   11    NH23B ETHYLHYDROXYLAMINE, ONCC ANTI
  43     2 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.34940  0.34940 NH23 H1      1
  26     1 1     3 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.023150     1XA   0 -0.39230 -0.39230 NH23 N1      2
   3     2 1     4 1     6 1     7 1     0 0     0 0    1.396920    0.000000    1.459160     1XA   0 -0.10960 -0.10960 NH23 C3      3
   3     3 1     8 1     9 1    10 1     0 0     0 0    2.064450    1.281520    0.986972     1XA   0 -0.50640 -0.50640 NH23 C4      4
  16     2 1    11 1     0 0     0 0     0 0     0 0   -0.525612   -1.319550    1.329740     1XA   0 -0.63010 -0.63010 NH23 O1      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.391530   -0.053112    2.550920     1XA   0  0.16920  0.16920 NH23 H4      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.934080   -0.883935    1.088940     1XA   0  0.16010  0.16010 NH23 H5      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.095760    1.329280    1.344640     1XA   0  0.17140  0.17140 NH23 H6      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.088710    1.334860   -0.105812     1XA   0  0.15610  0.15610 NH23 H7      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.524850    2.154220    1.360630     1XA   0  0.17910  0.17910 NH23 H8     10
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.285460   -1.097340    1.894420     1XA   0  0.45300  0.45300 NH23 H9     11
    9    OH02A GAUCHE-ETHANOL 
   3     2 1     4 1     5 1     6 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50000 -0.50000 ETHA C1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.518290     1XA   0  0.00740  0.00740 ETHA C2      2
  16     2 1     9 1     0 0     0 0     0 0     0 0    1.320440    0.000000    2.059350     1XA   0 -0.73580 -0.73580 ETHA O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.459506    0.914681   -0.388125     1XA   0  0.14880  0.14880 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.568654   -0.854140   -0.373136     1XA   0  0.17840  0.17840 ETHA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019300   -0.055546   -0.393466     1XA   0  0.16030  0.16030 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.462751   -0.912047    1.901030     1XA   0  0.17070  0.17070 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.581425    0.849771    1.902890     1XA   0  0.14080  0.14080 ETHA H8      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.745570    0.825700    1.773650     1XA   0  0.42940  0.42940 ETHA H9      9
    9    OH02B TRANS-ETHANOL
   3     2 1     4 1     5 1     6 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48300 -0.48300 ETHA C1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.511880     1XA   0  0.00520  0.00520 ETHA C2      2
  16     2 1     9 1     0 0     0 0     0 0     0 0    1.365090    0.000000    1.929870     1XA   0 -0.73760 -0.73760 ETHA O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517478    0.885980   -0.372992     1XA   0  0.17490  0.17490 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.518675   -0.885286   -0.372982     1XA   0  0.17490  0.17490 ETHA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.022360   -0.000696   -0.387336     1XA   0  0.15350  0.15350 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.526657   -0.886748    1.891790     1XA   0  0.13880  0.13880 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.526732    0.886686    1.891810     1XA   0  0.13880  0.13880 ETHA H8      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.376650    0.000257    2.901010     1XA   0  0.43460  0.43460 ETHA H9      9
    9    OH02J ETHANOL, C-C-O-H = 0 DEG
   3     2 1     4 1     5 1     6 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.54240 -0.54240 ETHA C1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.517240     1XA   0  0.04520  0.04520 ETHA C2      2
  16     2 1     9 1     0 0     0 0     0 0     0 0    1.318880    0.000000    2.069720     1XA   0 -0.75440 -0.75440 ETHA O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.510965    0.888650   -0.383023     1XA   0  0.16620  0.16620 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.510645   -0.888753   -0.383017     1XA   0  0.16620  0.16620 ETHA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019870    0.000035   -0.393276     1XA   0  0.17420  0.17420 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.527757   -0.883909    1.893120     1XA   0  0.15330  0.15330 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.528299    0.883510    1.893340     1XA   0  0.15340  0.15340 ETHA H8      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.950030    0.000000    1.333680     1XA   0  0.43830  0.43830 ETHA H9      9
    9    OH02K ETHANOL, C-C-O-H = 30 DEG 
   3     2 1     4 1     5 1     6 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.52830 -0.52830 ETHA C1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.517540     1XA   0  0.03230  0.03230 ETHA C2      2
  16     2 1     9 1     0 0     0 0     0 0     0 0    1.319110    0.000000    2.065250     1XA   0 -0.74610 -0.74610 ETHA O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.478201    0.906617   -0.385049     1XA   0  0.15430  0.15430 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.544046   -0.867948   -0.380454     1XA   0  0.17570  0.17570 ETHA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019620   -0.029447   -0.393861     1XA   0  0.17010  0.17010 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.487964   -0.898000    1.904510     1XA   0  0.16500  0.16500 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.561775    0.867758    1.889870     1XA   0  0.14390  0.14390 ETHA H8      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.894560    0.463193    1.435500     1XA   0  0.43310  0.43310 ETHA H9      9
    9    OH02L ETHANOL, C-C-O-H = 60 DEG
   3     2 1     4 1     5 1     6 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50200 -0.50200 ETHA C1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.517920     1XA   0  0.00910  0.00910 ETHA C2      2
  16     2 1     9 1     0 0     0 0     0 0     0 0    1.319950    0.000000    2.059400     1XA   0 -0.73600 -0.73600 ETHA O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.461530    0.914069   -0.387961     1XA   0  0.14870  0.14870 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.566782   -0.855385   -0.373290     1XA   0  0.17840  0.17840 ETHA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019340   -0.051539   -0.393808     1XA   0  0.16120  0.16120 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.463112   -0.911889    1.900640     1XA   0  0.17050  0.17050 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.581509    0.850503    1.901850     1XA   0  0.14080  0.14080 ETHA H8      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.759940    0.804473    1.737870     1XA   0  0.42930  0.42930 ETHA H9      9
    9    OH02M ETHANOL, C-C-O-H = 90 DEG
   3     2 1     4 1     5 1     6 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48440 -0.48440 ETHA C1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.517960     1XA   0 -0.00180 -0.00180 ETHA C2      2
  16     2 1     9 1     0 0     0 0     0 0     0 0    1.330050    0.000000    2.043180     1XA   0 -0.73860 -0.73860 ETHA O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.457288    0.914444   -0.388010     1XA   0  0.15250  0.15250 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.573621   -0.852295   -0.368878     1XA   0  0.17760  0.17760 ETHA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019410   -0.065912   -0.392697     1XA   0  0.15350  0.15350 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.468318   -0.913967    1.893140     1XA   0  0.16740  0.16740 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.579500    0.846008    1.910120     1XA   0  0.14000  0.14000 ETHA H8      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.600790    0.924849    2.150090     1XA   0  0.43380  0.43380 ETHA H9      9
    9    OH02N ETHANOL, C-C-O-H = 120 DEG
   3     2 1     4 1     5 1     6 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47790 -0.47790 ETHA C1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.515170     1XA   0  0.00110  0.00110 ETHA C2      2
  16     2 1     9 1     0 0     0 0     0 0     0 0    1.348330    0.000000    1.996850     1XA   0 -0.74390 -0.74390 ETHA O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.464544    0.912077   -0.381178     1XA   0  0.16090  0.16090 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.570468   -0.854698   -0.369045     1XA   0  0.17650  0.17650 ETHA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019650   -0.065749   -0.390905     1XA   0  0.15050  0.15050 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.499997   -0.898409    1.894200     1XA   0  0.15680  0.15680 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.555491    0.864860    1.896990     1XA   0  0.13800  0.13800 ETHA H8      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.478750    0.796262    2.531620     1XA   0  0.43800  0.43800 ETHA H9      9
    9    OH02O ETHANOL, C-C-O-H = 150 DEG
   3     2 1     4 1     5 1     6 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48030 -0.48030 ETHA C1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.512690     1XA   0  0.00470  0.00470 ETHA C2      2
  16     2 1     9 1     0 0     0 0     0 0     0 0    1.361670    0.000000    1.947800     1XA   0 -0.74080 -0.74080 ETHA O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.484272    0.903842   -0.374249     1XA   0  0.16970  0.16970 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.552813   -0.865455   -0.371720     1XA   0  0.17620  0.17620 ETHA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021050   -0.044800   -0.389377     1XA   0  0.15210  0.15210 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.523611   -0.884844    1.899290     1XA   0  0.14550  0.14550 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.530250    0.885695    1.886250     1XA   0  0.13650  0.13650 ETHA H8      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.404140    0.461073    2.799760     1XA   0  0.43640  0.43640 ETHA H9      9
    9    OH02P ETHANOL, C-C-O-H = 180 DEG
   3     2 1     4 1     5 1     6 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48300 -0.48300 ETHA C1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    1.511860     1XA   0  0.00520  0.00520 ETHA C2      2
  16     2 1     9 1     0 0     0 0     0 0     0 0    1.365090    0.000000    1.930000     1XA   0 -0.73760 -0.73760 ETHA O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517845    0.885655   -0.373115     1XA   0  0.17490  0.17490 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517844   -0.885692   -0.373058     1XA   0  0.17490  0.17490 ETHA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.022500    0.000072   -0.387031     1XA   0  0.15350  0.15350 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.526832   -0.886606    1.891790     1XA   0  0.13880  0.13880 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.526587    0.886847    1.891620     1XA   0  0.13880  0.13880 ETHA H8      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.376500    0.000000    2.901140     1XA   0  0.43460  0.43460 ETHA H9      9
   12    OH03A N-PROPANOL (C-C-O-H G; C-C-C-O A)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49250 -0.49250 ANPR C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.524790     1XA   0 -0.33030 -0.33030 ANPR C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.406100    0.000000    2.102590     1XA   0  0.02110  0.02110 ANPR C3      3
  16     3 1    12 1     0 0     0 0     0 0     0 0    1.416450    0.063754    3.527680     1XA   0 -0.74130 -0.74130 ANPR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.506604    0.887573   -0.390050     1XA   0  0.16240  0.16240 ANPR H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.516178   -0.880272   -0.394533     1XA   0  0.15840  0.15840 ANPR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018340   -0.004305   -0.396208     1XA   0  0.16970  0.16970 ANPR H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.537811   -0.881961    1.896180     1XA   0  0.14360  0.14360 ANPR H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.528240    0.877519    1.910670     1XA   0  0.17480  0.17480 ANPR H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.949510    0.888831    1.771160     1XA   0  0.16700  0.16700 ANPR H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.962830   -0.878224    1.741800     1XA   0  0.13740  0.13740 ANPR H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0    0.978545   -0.741304    3.850780     1XA   0  0.42970  0.42970 ANPR H12    12
   12    OH03B N-PROPANOL (C-C-O-H G+; C-C-C-O G-)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50120 -0.50120 ANPR C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.524500     1XA   0 -0.31640 -0.31640 ANPR C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.401570    0.000000    2.115890     1XA   0  0.00320  0.00320 ANPR C3      3
  16     3 1    12 1     0 0     0 0     0 0     0 0    2.145910   -1.167580    1.769540     1XA   0 -0.74310 -0.74310 ANPR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.548355    0.862178   -0.393885     1XA   0  0.15480  0.15480 ANPR H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.462222   -0.910069   -0.392280     1XA   0  0.15650  0.15650 ANPR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.017090    0.042750   -0.397045     1XA   0  0.17300  0.17300 ANPR H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.531323   -0.881768    1.897080     1XA   0  0.17240  0.17240 ANPR H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.535483    0.881867    1.896920     1XA   0  0.15420  0.15420 ANPR H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.353440   -0.003312    3.207530     1XA   0  0.17230  0.17230 ANPR H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.938770    0.910794    1.810890     1XA   0  0.13700  0.13700 ANPR H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.365300   -1.100790    0.826309     1XA   0  0.43720  0.43720 ANPR H12    12
   12    OH03C N-PROPANOL (C-C-O-H G+, C-C-C-O G+)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47760 -0.47760 ANPR C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.523160     1XA   0 -0.33180 -0.33180 ANPR C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.405860    0.000000    2.104370     1XA   0  0.00590  0.00590 ANPR C3      3
  16     3 1    12 1     0 0     0 0     0 0     0 0    2.174320    1.127510    1.682780     1XA   0 -0.73760 -0.73760 ANPR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.480517   -0.904409   -0.384887     1XA   0  0.15680  0.15680 ANPR H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.554058    0.859577   -0.380732     1XA   0  0.18060  0.18060 ANPR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.017270    0.036925   -0.398418     1XA   0  0.15900  0.15900 ANPR H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.538608    0.880139    1.899220     1XA   0  0.14420  0.14420 ANPR H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.538080   -0.875629    1.906610     1XA   0  0.15750  0.15750 ANPR H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.367530   -0.058204    3.201770     1XA   0  0.14570  0.14570 ANPR H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.961620   -0.871277    1.746980     1XA   0  0.16770  0.16770 ANPR H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.737890    1.918220    2.042610     1XA   0  0.42950  0.42950 ANPR H12    12
   12    OH03D N-PROPANOL (C-C-O-H A; C-C-C-O A)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49380 -0.49380 ANPR C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.524370     1XA   0 -0.31320 -0.31320 ANPR C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.401160    0.000000    2.097870     1XA   0  0.01800  0.01800 ANPR C3      3
  16     3 1    12 1     0 0     0 0     0 0     0 0    1.282390    0.000442    3.519830     1XA   0 -0.74390 -0.74390 ANPR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.509278    0.884265   -0.394677     1XA   0  0.15670  0.15670 ANPR H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.509401   -0.884194   -0.394673     1XA   0  0.15670  0.15670 ANPR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019540   -0.000034   -0.393145     1XA   0  0.16910  0.16910 ANPR H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.526810   -0.879115    1.908450     1XA   0  0.17190  0.17190 ANPR H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.526943    0.879014    1.908440     1XA   0  0.17190  0.17190 ANPR H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.948680    0.887304    1.746040     1XA   0  0.13580  0.13580 ANPR H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.948660   -0.887410    1.746420     1XA   0  0.13580  0.13580 ANPR H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.179730    0.000007    3.891450     1XA   0  0.43490  0.43490 ANPR H12    12
   12    OH03E N-PROPANOL (C-C-O-H A; C-C-C-O G)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48160 -0.48160 ANPR C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.523540     1XA   0 -0.31460 -0.31460 ANPR C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.398870    0.000000    2.104940     1XA   0  0.00470  0.00470 ANPR C3      3
  16     3 1    12 1     0 0     0 0     0 0     0 0    2.040520    1.202260    1.678020     1XA   0 -0.74150 -0.74150 ANPR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.506764   -0.889298   -0.387712     1XA   0  0.14770  0.14770 ANPR H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.521048    0.879654   -0.380204     1XA   0  0.18990  0.18990 ANPR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019810    0.003628   -0.393954     1XA   0  0.15720  0.15720 ANPR H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.525889    0.883327    1.900630     1XA   0  0.17070  0.17070 ANPR H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.532915   -0.878805    1.905490     1XA   0  0.15180  0.15180 ANPR H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.352690   -0.050285    3.202390     1XA   0  0.14350  0.14350 ANPR H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.948940   -0.885234    1.751590     1XA   0  0.13610  0.13610 ANPR H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.952980    1.185100    2.010000     1XA   0  0.43610  0.43610 ANPR H12    12
   12    OH04A ANTI-GAUCHE ISOPROPANOL
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49450 -0.49450 IPRO C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.520280     1XA   0  0.16350  0.16350 IPRO C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.399770    0.000000    2.097950     1XA   0 -0.47670 -0.47670 IPRO C3      3
  16     2 1    12 1     0 0     0 0     0 0     0 0   -0.628819    1.181790    2.029160     1XA   0 -0.74640 -0.74640 IPRO O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.526164    0.885602   -0.365821     1XA   0  0.17320  0.17320 IPRO H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.492261   -0.893171   -0.395863     1XA   0  0.16010  0.16010 IPRO H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.022520    0.020405   -0.392041     1XA   0  0.14940  0.14940 IPRO H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.537472   -0.890770    1.881670     1XA   0  0.14060  0.14060 IPRO H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.948150   -0.893681    1.788340     1XA   0  0.15240  0.15240 IPRO H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.939520    0.884744    1.750380     1XA   0  0.16930  0.16930 IPRO H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.356520    0.028314    3.188680     1XA   0  0.17810  0.17810 IPRO H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0   -1.535360    1.201880    1.677800     1XA   0  0.43100  0.43100 IPRO H12    12
   12    OH04B GAUCHE-GAUCHE ISOPROPANOL
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49110 -0.49110 IPRO C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.520600     1XA   0  0.16310  0.16310 IPRO C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.404800    0.000000    2.102660     1XA   0 -0.49110 -0.49110 IPRO C3      3
  16     2 1    12 1     0 0     0 0     0 0     0 0   -0.761187    1.100760    2.029060     1XA   0 -0.74340 -0.74340 IPRO O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.523366    0.885925   -0.377432     1XA   0  0.14380  0.14380 IPRO H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.506266   -0.884119   -0.398372     1XA   0  0.15960  0.15960 IPRO H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025150    0.019109   -0.375915     1XA   0  0.18070  0.18070 IPRO H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.539914   -0.880970    1.881420     1XA   0  0.16940  0.16940 IPRO H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.966090   -0.884868    1.788600     1XA   0  0.15960  0.15960 IPRO H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.954370    0.885164    1.762530     1XA   0  0.14380  0.14380 IPRO H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.359610    0.020510    3.193600     1XA   0  0.18070  0.18070 IPRO H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.314126    1.911740    1.729700     1XA   0  0.42480  0.42480 IPRO H12    12
   12    OH04J ISOPROPANOL, HCOH = 0 DEG 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46960 -0.46960 IPOH C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.518190     1XA   0  0.14700  0.14700 IPOH C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.403210    0.000000    2.097750     1XA   0 -0.46960 -0.46960 IPOH C3      3
  16     2 1    12 1     0 0     0 0     0 0     0 0   -0.671633    1.190990    1.967460     1XA   0 -0.75190 -0.75190 IPOH O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.023720    0.003847   -0.381544     1XA   0  0.16310  0.16310 IPOH H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.502778    0.900895   -0.361359     1XA   0  0.17070  0.17070 IPOH H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.521327   -0.876275   -0.396798     1XA   0  0.15020  0.15020 IPOH H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.538108   -0.887968    1.878130     1XA   0  0.13900  0.13900 IPOH H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.365110    0.004136    3.189600     1XA   0  0.16310  0.16310 IPOH H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.968890   -0.876401    1.767610     1XA   0  0.15020  0.15020 IPOH H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.929170    0.900777    1.770720     1XA   0  0.17070  0.17070 IPOH H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0   -1.445770    0.923619    2.485280     1XA   0  0.43690  0.43690 IPOH H12    12
   12    OH04K ISOPROPANOL, HCOH = 30 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47260 -0.47260 IPOH C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.514530     1XA   0  0.14970  0.14970 IPOH C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.405840    0.000000    2.095210     1XA   0 -0.47520 -0.47520 IPOH C3      3
  16     2 1    12 1     0 0     0 0     0 0     0 0   -0.694431    1.188930    1.923600     1XA   0 -0.74810 -0.74810 IPOH O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.023760   -0.005722   -0.379536     1XA   0  0.17230  0.17230 IPOH H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.495983    0.904679   -0.361776     1XA   0  0.17110  0.17110 IPOH H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.530918   -0.871737   -0.392333     1XA   0  0.15180  0.15180 IPOH H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.533221   -0.887651    1.885290     1XA   0  0.13910  0.13910 IPOH H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.371750    0.025358    3.188070     1XA   0  0.15380  0.15380 IPOH H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.962750   -0.890912    1.789000     1XA   0  0.15210  0.15210 IPOH H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.941490    0.887815    1.749600     1XA   0  0.17140  0.17140 IPOH H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0   -1.138620    0.996988    2.764970     1XA   0  0.43440  0.43440 IPOH H12    12
   12    OH04L ISOPROPANOL, HCOH = 60 DEG 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47660 -0.47660 IPOH C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.514130     1XA   0  0.16220  0.16220 IPOH C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.405180    0.000000    2.094460     1XA   0 -0.49280 -0.49280 IPOH C3      3
  16     2 1    12 1     0 0     0 0     0 0     0 0   -0.709687    1.181580    1.902100     1XA   0 -0.74600 -0.74600 IPOH O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024680    0.025519   -0.376314     1XA   0  0.17780  0.17780 IPOH H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.524642    0.886381   -0.365899     1XA   0  0.16950  0.16950 IPOH H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.498399   -0.891860   -0.389044     1XA   0  0.15250  0.15250 IPOH H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.538261   -0.890807    1.874090     1XA   0  0.14030  0.14030 IPOH H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.376850    0.022147    3.189040     1XA   0  0.14940  0.14940 IPOH H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.958920   -0.893661    1.791860     1XA   0  0.15940  0.15940 IPOH H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.944160    0.885084    1.746760     1XA   0  0.17310  0.17310 IPOH H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.759126    1.184240    2.873340     1XA   0  0.43110  0.43110 IPOH H12    12
   12    OH04M ISOPROPANOL, HCOH = 90 DEG 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47580 -0.47580 IPOH C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.516050     1XA   0  0.18330  0.18330 IPOH C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.404410    0.000000    2.093080     1XA   0 -0.51940 -0.51940 IPOH C3      3
  16     2 1    12 1     0 0     0 0     0 0     0 0   -0.726384    1.170230    1.913030     1XA   0 -0.75560 -0.75560 IPOH O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024900    0.060272   -0.372555     1XA   0  0.17940  0.17940 IPOH H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.552901    0.867056   -0.370297     1XA   0  0.16440  0.16440 IPOH H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.461934   -0.911348   -0.389705     1XA   0  0.15010  0.15010 IPOH H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.541517   -0.894067    1.861980     1XA   0  0.14440  0.14440 IPOH H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.380410    0.007169    3.188360     1XA   0  0.15480  0.15480 IPOH H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.959120   -0.888191    1.778930     1XA   0  0.16880  0.16880 IPOH H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.943600    0.887862    1.750480     1XA   0  0.17150  0.17150 IPOH H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.405072    1.434460    2.791080     1XA   0  0.43410  0.43410 IPOH H12    12
   12    OH04N ISOPROPANOL, HCOH = 120 DEG 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47370 -0.47370 IPOH C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.517780     1XA   0  0.19250  0.19250 IPOH C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.404940    0.000000    2.094910     1XA   0 -0.53430 -0.53430 IPOH C3      3
  16     2 1    12 1     0 0     0 0     0 0     0 0   -0.747767    1.141990    1.963610     1XA   0 -0.76360 -0.76360 IPOH O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025580    0.051622   -0.371786     1XA   0  0.17910  0.17910 IPOH H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.543799    0.872940   -0.371763     1XA   0  0.15660  0.15660 IPOH H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.471274   -0.905675   -0.394076     1XA   0  0.14840  0.14840 IPOH H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.530986   -0.892587    1.874920     1XA   0  0.15380  0.15380 IPOH H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.375820    0.005218    3.188990     1XA   0  0.16810  0.16810 IPOH H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.962220   -0.884285    1.775490     1XA   0  0.17350  0.17350 IPOH H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.949850    0.886292    1.752380     1XA   0  0.16100  0.16100 IPOH H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.170368    1.676680    2.531070     1XA   0  0.43830  0.43830 IPOH H12    12
   12    OH04O ISOPROPANOL, HCOH = 150 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47710 -0.47710 IPOH C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.519270     1XA   0  0.17590  0.17590 IPOH C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.404530    0.000000    2.101030     1XA   0 -0.51720 -0.51720 IPOH C3      3
  16     2 1    12 1     0 0     0 0     0 0     0 0   -0.759371    1.111480    2.013530     1XA   0 -0.75250 -0.75250 IPOH O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025880    0.028383   -0.372866     1XA   0  0.17970  0.17970 IPOH H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.525734    0.884180   -0.374479     1XA   0  0.14850  0.14850 IPOH H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.495882   -0.890791   -0.397884     1XA   0  0.15190  0.15190 IPOH H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.527714   -0.885423    1.890290     1XA   0  0.16490  0.16490 IPOH H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.364620    0.015113    3.193120     1XA   0  0.17850  0.17850 IPOH H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.964950   -0.883925    1.784920     1XA   0  0.16880  0.16880 IPOH H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.955650    0.883815    1.758190     1XA   0  0.14800  0.14800 IPOH H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.138945    1.848430    2.142640     1XA   0  0.43060  0.43060 IPOH H12    12
   12    OH04P ISOPROPANOL, HCOH = 180 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49110 -0.49110 IPOH C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.520460     1XA   0  0.16300  0.16300 IPOH C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.404430    0.000000    2.102950     1XA   0 -0.49110 -0.49110 IPOH C3      3
  16     2 1    12 1     0 0     0 0     0 0     0 0   -0.762154    1.100440    2.029310     1XA   0 -0.74340 -0.74340 IPOH O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025060    0.019576   -0.376136     1XA   0  0.18080  0.18080 IPOH H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.523756    0.885697   -0.377460     1XA   0  0.14380  0.14380 IPOH H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.506155   -0.884353   -0.398087     1XA   0  0.15960  0.15960 IPOH H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.539874   -0.881255    1.880930     1XA   0  0.16930  0.16930 IPOH H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.359060    0.019446    3.193900     1XA   0  0.18080  0.18080 IPOH H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.965900   -0.884504    1.788040     1XA   0  0.15960  0.15960 IPOH H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.953940    0.885544    1.763730     1XA   0  0.14380  0.14380 IPOH H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.314304    1.911460    1.730280     1XA   0  0.42470  0.42470 IPOH H12    12
   16    OH06A EQ CYCLOPENTANOL, CS 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.18430  0.18430 EQCY C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.526440     1XA   0 -0.33780 -0.33780 EQCY C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.490090    0.000000    1.887480     1XA   0 -0.33720 -0.33720 EQCY C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.207790   -0.694588    0.694612     1XA   0 -0.33610 -0.33610 EQCY C4      4
   3     1 1     4 1    14 1    15 1     0 0     0 0    1.106300   -0.999578   -0.332085     1XA   0 -0.33900 -0.33900 EQCY C5      5
  16     1 1    16 1     0 0     0 0     0 0     0 0   -1.257350   -0.267743   -0.606920     1XA   0 -0.75090 -0.75090 EQCY O6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.278215    0.994988   -0.366777     1XA   0  0.16720  0.16720 EQCY H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.479891   -0.928190    1.866610     1XA   0  0.14240  0.14240 EQCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.560438    0.836292    1.953030     1XA   0  0.17930  0.17930 EQCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.683970   -0.503309    2.838530     1XA   0  0.17120  0.17120 EQCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.848350    1.028180    1.997410     1XA   0  0.16820  0.16820 EQCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.734660   -1.601100    1.004300     1XA   0  0.17060  0.17060 EQCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.959710   -0.027882    0.262101     1XA   0  0.16900  0.16900 EQCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.704466   -2.010370   -0.178052     1XA   0  0.14320  0.14320 EQCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.439060   -0.935325   -1.371630     1XA   0  0.17970  0.17970 EQCY H15    15
  42     6 1     0 0     0 0     0 0     0 0     0 0   -1.532730   -1.149800   -0.300557     1XA   0  0.42600  0.42600 EQCY H16    16
   16    OH06B AX CYCLOPENTANOL, CS
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.15340  0.15340 EQCY C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.525930     1XA   0 -0.33420 -0.33420 EQCY C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.495550    0.000000    1.897050     1XA   0 -0.35250 -0.35250 EQCY C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.226670   -0.638832    0.684342     1XA   0 -0.35250 -0.35250 EQCY C4      4
   3     1 1     4 1    14 1    15 1     0 0     0 0    1.120820   -0.980571   -0.332695     1XA   0 -0.33410 -0.33410 EQCY C5      5
  16     1 1    16 1     0 0     0 0     0 0     0 0    0.260592    1.303300   -0.530455     1XA   0 -0.75850 -0.75850 EQCY O6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.963562   -0.286321   -0.430013     1XA   0  0.17600  0.17600 EQCY H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.481673   -0.915832    1.887280     1XA   0  0.16200  0.16200 EQCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.551663    0.852737    1.930810     1XA   0  0.18250  0.18250 EQCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.681940   -0.549114    2.823560     1XA   0  0.17640  0.17640 EQCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.850150    1.021410    2.071470     1XA   0  0.16200  0.16200 EQCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.799670   -1.524300    0.971228     1XA   0  0.17640  0.17640 EQCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.946780    0.062871    0.250250     1XA   0  0.16190  0.16190 EQCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.763109   -2.004690   -0.176154     1XA   0  0.16190  0.16190 EQCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.441120   -0.891311   -1.374270     1XA   0  0.18240  0.18240 EQCY H15    15
  42     6 1     0 0     0 0     0 0     0 0     0 0    1.114770    1.596430   -0.168983     1XA   0  0.43670  0.43670 EQCY H16    16
   16    OH06C EQ CYCLOPENTANOL, C1 
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.18360  0.18360 EQCY C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.525420     1XA   0 -0.34890 -0.34890 EQCY C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.491310    0.000000    1.873780     1XA   0 -0.33650 -0.33650 EQCY C3      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.175400   -0.783678    0.720528     1XA   0 -0.33560 -0.33560 EQCY C4      4
   3     1 1     4 1    15 1    14 1     0 0     0 0    1.078290   -1.019270   -0.334045     1XA   0 -0.33270 -0.33270 EQCY C5      5
  16     1 1    16 1     0 0     0 0     0 0     0 0   -1.227730   -0.398589   -0.601694     1XA   0 -0.75440 -0.75440 EQCY O6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.301940    0.995832   -0.365569     1XA   0  0.13950  0.13950 EQCY H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.483101   -0.927978    1.852530     1XA   0  0.17170  0.17170 EQCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.549279    0.840190    1.964830     1XA   0  0.15730  0.15730 EQCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.689650   -0.438171    2.855730     1XA   0  0.17210  0.17210 EQCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.866320    1.028250    1.905360     1XA   0  0.16270  0.16270 EQCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.597250   -1.730120    1.069470     1XA   0  0.17000  0.17000 EQCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.005670   -0.206866    0.302576     1XA   0  0.16550  0.16550 EQCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.624981   -2.009930   -0.219844     1XA   0  0.17810  0.17810 EQCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.434040   -0.936642   -1.364480     1XA   0  0.17500  0.17500 EQCY H15    15
  42     6 1     0 0     0 0     0 0     0 0     0 0   -1.891940    0.275259   -0.377829     1XA   0  0.43250  0.43250 EQCY H16    16
   16    OH06D AX CYCLOPENTANOL, C1
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.13590  0.13590 AXCY C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.519230     1XA   0 -0.32200 -0.32200 AXCY C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.494100    0.000000    1.903780     1XA   0 -0.32260 -0.32260 AXCY C3      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.255510   -0.486113    0.645064     1XA   0 -0.31780 -0.31780 AXCY C4      4
   3     1 1     4 1    15 1    14 1     0 0     0 0    1.162750   -0.925157   -0.338604     1XA   0 -0.33920 -0.33920 AXCY C5      5
  16     1 1    16 1     0 0     0 0     0 0     0 0    0.287064    1.346760   -0.394576     1XA   0 -0.75210 -0.75210 AXCY O6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.957264   -0.331112   -0.428627     1XA   0  0.15500  0.15500 AXCY H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.495829   -0.910198    1.874550     1XA   0  0.15710  0.15710 AXCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.549844    0.858145    1.913800     1XA   0  0.18610  0.18610 AXCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.679320   -0.649342    2.764340     1XA   0  0.16000  0.16000 AXCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.819390    1.004410    2.184090     1XA   0  0.17790  0.17790 AXCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.959530   -1.293310    0.866367     1XA   0  0.16290  0.16290 AXCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.829150    0.337187    0.213183     1XA   0  0.17410  0.17410 AXCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.861509   -1.963520   -0.153263     1XA   0  0.15930  0.15930 AXCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.469510   -0.856862   -1.389090     1XA   0  0.15420  0.15420 AXCY H15    15
  42     6 1     0 0     0 0     0 0     0 0     0 0    0.424970    1.342650   -1.357760     1XA   0  0.43130  0.43130 AXCY H16    16
   16    OH06J CYCLOPENTANOL, RING PLANAR, CS 
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.18880  0.18880 EQCY C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.543760     1XA   0 -0.36960 -0.36960 EQCY C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.458350    0.000000    2.038690     1XA   0 -0.33280 -0.33280 EQCY C3      3
   3     3 1    13 1    12 1     5 1     0 0     0 0    2.377400    0.000000    0.794362     1XA   0 -0.33280 -0.33280 EQCY C4      4
   3     1 1     4 1    15 1    14 1     0 0     0 0    1.475490    0.000000   -0.453953     1XA   0 -0.36960 -0.36960 EQCY C5      5
  16     1 1    16 1     0 0     0 0     0 0     0 0   -0.749520    1.086130   -0.553506     1XA   0 -0.75210 -0.75210 EQCY O6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.520111   -0.881038   -0.384132     1XA   0  0.17730  0.17730 EQCY H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.548104   -0.866462    1.925360     1XA   0  0.17480  0.17480 EQCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.549888    0.881829    1.887680     1XA   0  0.17420  0.17420 EQCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.657370   -0.874527    2.664160     1XA   0  0.16900  0.16900 EQCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.656150    0.874117    2.665920     1XA   0  0.16660  0.16660 EQCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.033730   -0.874527    0.800645     1XA   0  0.16900  0.16900 EQCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.035050    0.874109    0.798958     1XA   0  0.16660  0.16660 EQCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.679030   -0.866477   -1.090020     1XA   0  0.17480  0.17480 EQCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.642500    0.881829   -1.080660     1XA   0  0.17420  0.17420 EQCY H15    15
  42     6 1     0 0     0 0     0 0     0 0     0 0   -0.326280    1.905060   -0.241306     1XA   0  0.42140  0.42140 EQCY H16    16
   19    OH07A EQ CYCLOHEXANOL, CS
   3     2 1     6 1    18 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.18450  0.18450 AXCY C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.523130     1XA   0 -0.33120 -0.33120 AXCY C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.423090    0.000000    2.081060     1XA   0 -0.32380 -0.32380 AXCY C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.228170    1.177530    1.534790     1XA   0 -0.31090 -0.31090 AXCY C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.229350    1.177150    0.007323     1XA   0 -0.32380 -0.32380 AXCY C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.803867    1.173410   -0.544462     1XA   0 -0.33110 -0.33110 AXCY C6      6
  16     1 1    19 1     0 0     0 0     0 0     0 0   -1.327810   -0.024761   -0.530260     1XA   0 -0.75470 -0.75470 AXCY O7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.571595   -0.862388    1.882670     1XA   0  0.18000  0.18000 AXCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.527014    0.902221    1.868340     1XA   0  0.13730  0.13730 AXCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.920010   -0.938124    1.800050     1XA   0  0.15670  0.15670 AXCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.399910    0.024670    3.176460     1XA   0  0.16780  0.16780 AXCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.255250    1.146610    1.916530     1XA   0  0.16560  0.16560 AXCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.785670    2.115890    1.895400     1XA   0  0.15200  0.15200 AXCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.757250    0.284059   -0.352747     1XA   0  0.15670  0.15670 AXCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.781470    2.042090   -0.377467     1XA   0  0.16780  0.16780 AXCY H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.797785    1.136660   -1.639120     1XA   0  0.18000  0.18000 AXCY H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.296815    2.104850   -0.250758     1XA   0  0.13730  0.13730 AXCY H17    17
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.449283   -0.935457   -0.355986     1XA   0  0.16420  0.16420 AXCY H18    18
  42     7 1     0 0     0 0     0 0     0 0     0 0   -1.759610    0.795456   -0.232352     1XA   0  0.42540  0.42540 AXCY H19    19
   19    OH07B AX CYCLOHEXANOL, CS
   3     2 1     6 1    18 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.15970  0.15970 AXCY C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.527530     1XA   0 -0.32490 -0.32490 AXCY C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.419940    0.000000    2.094420     1XA   0 -0.33530 -0.33530 AXCY C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.231960    1.171140    1.543310     1XA   0 -0.30740 -0.30740 AXCY C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.248470    1.161010    0.015481     1XA   0 -0.33540 -0.33540 AXCY C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.827990    1.159770   -0.550141     1XA   0 -0.32520 -0.32520 AXCY C6      6
  16     1 1    19 1     0 0     0 0     0 0     0 0    0.452455   -1.256040   -0.520511     1XA   0 -0.76360 -0.76360 AXCY O7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.561948   -0.871197    1.880620     1XA   0  0.17930  0.17930 AXCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.527727    0.895545    1.881740     1XA   0  0.15400  0.15400 AXCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.921970   -0.944795    1.843690     1XA   0  0.14370  0.14370 AXCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.386310    0.037714    3.188930     1XA   0  0.17230  0.17230 AXCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.254490    1.147820    1.937770     1XA   0  0.16540  0.16540 AXCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.781840    2.111450    1.889040     1XA   0  0.15460  0.15460 AXCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.792780    0.274860   -0.339606     1XA   0  0.14350  0.14350 AXCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.803480    2.024320   -0.368122     1XA   0  0.17240  0.17240 AXCY H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.842494    1.095830   -1.643360     1XA   0  0.17930  0.17930 AXCY H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.335160    2.104340   -0.284024     1XA   0  0.15420  0.15420 AXCY H17    17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.029040    0.079017   -0.366015     1XA   0  0.17380  0.17380 AXCY H18    18
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.370890   -1.377720   -0.227737     1XA   0  0.43950  0.43950 AXCY H19    19
   19    OH07C EQ CYCLOHEXANOL, C1 
   3     2 1     6 1    18 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.18740  0.18740 AXCY C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.523010     1XA   0 -0.33990 -0.33990 AXCY C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.424560    0.000000    2.076440     1XA   0 -0.32320 -0.32320 AXCY C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.219760    1.184210    1.530140     1XA   0 -0.31010 -0.31010 AXCY C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.212000    1.189440    0.002521     1XA   0 -0.32600 -0.32600 AXCY C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.784430    1.180170   -0.541711     1XA   0 -0.31930 -0.31930 AXCY C6      6
  16     1 1    19 1     0 0     0 0     0 0     0 0   -1.323100    0.110361   -0.530024     1XA   0 -0.75840 -0.75840 AXCY O7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.560369   -0.867888    1.897090     1XA   0  0.14920  0.14920 AXCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.536311    0.897444    1.856250     1XA   0  0.16880  0.16880 AXCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.926390   -0.934321    1.790820     1XA   0  0.15330  0.15330 AXCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.404240    0.021615    3.171930     1XA   0  0.16740  0.16740 AXCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.249000    1.157410    1.906660     1XA   0  0.16380  0.16380 AXCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.772710    2.117910    1.896270     1XA   0  0.15520  0.15520 AXCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.747910    0.303435   -0.363658     1XA   0  0.15240  0.15240 AXCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.753720    2.061670   -0.380348     1XA   0  0.16740  0.16740 AXCY H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.774109    1.147080   -1.636360     1XA   0  0.17770  0.17770 AXCY H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.259467    2.095990   -0.242188     1XA   0  0.16660  0.16660 AXCY H17    17
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.471995   -0.932415   -0.356069     1XA   0  0.13690  0.13690 AXCY H18    18
  42     7 1     0 0     0 0     0 0     0 0     0 0   -1.836310   -0.638138   -0.179379     1XA   0  0.43070  0.43070 AXCY H19    19
   19    OH07D AX CYCLOHEXANOL, C1 
   3     2 1     6 1    18 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.15110  0.15110 AXCY C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.526340     1XA   0 -0.33750 -0.33750 AXCY C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.421600    0.000000    2.083100     1XA   0 -0.30750 -0.30750 AXCY C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.219410    1.180060    1.532270     1XA   0 -0.31450 -0.31450 AXCY C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.231210    1.170150    0.004907     1XA   0 -0.31550 -0.31550 AXCY C5      5
   3     5 1     1 1    16 1    17 1     0 0     0 0    0.810027    1.161600   -0.554118     1XA   0 -0.31570 -0.31570 AXCY C6      6
  16     1 1    19 1     0 0     0 0     0 0     0 0    0.615768   -1.188770   -0.513534     1XA   0 -0.75240 -0.75240 AXCY O7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.562114   -0.869889    1.894020     1XA   0  0.14860  0.14860 AXCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.540032    0.889186    1.878630     1XA   0  0.15690  0.15690 AXCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.917130   -0.934891    1.799450     1XA   0  0.16920  0.16920 AXCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.395940    0.031258    3.178560     1XA   0  0.15930  0.15930 AXCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.244150    1.159680    1.921410     1XA   0  0.16150  0.16150 AXCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.767470    2.117480    1.885680     1XA   0  0.14530  0.14530 AXCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.758570    0.279006   -0.350898     1XA   0  0.18300  0.18300 AXCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.776290    2.041070   -0.377393     1XA   0  0.15770  0.15770 AXCY H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.822006    1.091970   -1.647040     1XA   0  0.17760  0.17760 AXCY H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.299527    2.097470   -0.291376     1XA   0  0.15020  0.15020 AXCY H17    17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.036040    0.068560   -0.368622     1XA   0  0.15080  0.15080 AXCY H18    18
  42     7 1     0 0     0 0     0 0     0 0     0 0    0.128197   -1.947320   -0.147418     1XA   0  0.43190  0.43190 AXCY H19    19
    7    OH10A trans-VINYL ALCOHOL
   2     5 1     4 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46110 -0.46110 VINL C1      1
   2     1 2     6 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.333090     1XA   0  0.17170  0.17170 VINL C2      2
  16     2 1     7 1     0 0     0 0     0 0     0 0    1.169090    0.000000    2.054630     1XA   0 -0.70930 -0.70930 VINL O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.936867   -0.000219   -0.539822     1XA   0  0.17760  0.17760 VINL H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.927101    0.000379   -0.559704     1XA   0  0.19090  0.19090 VINL H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.921671   -0.000790    1.912060     1XA   0  0.17780  0.17780 VINL H6      6
  42     3 1     0 0     0 0     0 0     0 0     0 0    0.952003    0.000903    2.999520     1XA   0  0.45240  0.45240 VINL H7      7
    7    OH10B cis-VINYL ALCOHOL
   2     2 2     4 1     5 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50140 -0.50140 VINL C1      1
   2     1 2     3 1     6 1     0 0     0 0     0 0    0.000000    0.000000    1.335880     1XA   0  0.20850  0.20850 VINL C2      2
  16     2 1     7 1     0 0     0 0     0 0     0 0    1.094670    0.000000    2.154760     1XA   0 -0.71520 -0.71520 VINL O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.936612    0.000135   -0.540206     1XA   0  0.18650  0.18650 VINL H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.917177   -0.000145   -0.580651     1XA   0  0.16730  0.16730 VINL H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.910406    0.000075    1.925530     1XA   0  0.20220  0.20220 VINL H6      6
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.892120   -0.000364    1.595040     1XA   0  0.45210  0.45210 VINL H7      7
   16    OH11A BENZYL ALCOHOL, H-O-C-C GAUCHE
   3     5 1     4 1     3 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.00720  0.00720 BZAL C1      1
   2     1 1     7 1     6 2     0 0     0 0     0 0    0.000000    0.000000    1.508590     1XA   0 -0.04390 -0.04390 BZAL C2      2
  16     1 1     8 1     0 0     0 0     0 0     0 0    1.313440    0.000000   -0.556813     1XA   0 -0.73950 -0.73950 BZAL O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.590367   -0.850683   -0.371812     1XA   0  0.15460  0.15460 BZAL H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.466160    0.911952   -0.385107     1XA   0  0.18790  0.18790 BZAL H5      5
   2     2 2    10 1     9 1     0 0     0 0     0 0    0.969968    0.728795    2.205190     1XA   0 -0.21290 -0.21290 BZAL C6      6
   2     2 1    12 1    11 2     0 0     0 0     0 0   -0.976314   -0.695543    2.226830     1XA   0 -0.22550 -0.22550 BZAL C7      7
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.771600   -0.775210   -0.188473     1XA   0  0.43460  0.43460 BZAL H8      8
   2     6 1    14 1    13 2     0 0     0 0     0 0    0.962200    0.758606    3.598370     1XA   0 -0.19600 -0.19600 BZAL C9      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.732980    1.261730    1.643830     1XA   0  0.22640  0.22640 BZAL H10    10
   2     7 2    15 1    13 1     0 0     0 0     0 0   -0.989665   -0.660620    3.621180     1XA   0 -0.19610 -0.19610 BZAL C11    11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.728430   -1.274150    1.692630     1XA   0  0.19960  0.19960 BZAL H12    12
   2     9 2    11 1    16 1     0 0     0 0     0 0   -0.019367    0.066864    4.309990     1XA   0 -0.20410 -0.20410 BZAL C13    13
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.721570    1.325790    4.131250     1XA   0  0.20310  0.20310 BZAL H14    14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.752250   -1.208080    4.169660     1XA   0  0.20260  0.20260 BZAL H15    15
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.024885    0.091044    5.396740     1XA   0  0.20210  0.20210 BZAL H16    16
   16    OH11B BENZYL ALCOHOL, H-O-C-C ANTI
   3     2 1     3 1     4 1     5 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.00680 -0.00680 BZAL C1      1
   2     1 1     6 2     7 1     0 0     0 0     0 0    0.000000    0.000000    1.503440     1XA   0  0.00210  0.00210 BZAL C2      2
  16     1 1     8 1     0 0     0 0     0 0     0 0    1.352410    0.000000   -0.456449     1XA   0 -0.73900 -0.73900 BZAL O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.543795   -0.882327   -0.367861     1XA   0  0.15480  0.15480 BZAL H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.531361    0.890127   -0.370301     1XA   0  0.15780  0.15780 BZAL H5      5
   2     2 2     9 1    10 1     0 0     0 0     0 0    0.973228    0.714368    2.208160     1XA   0 -0.20030 -0.20030 BZAL C6      6
   2     2 1    11 2    12 1     0 0     0 0     0 0   -1.001790   -0.669720    2.210310     1XA   0 -0.22830 -0.22830 BZAL C7      7
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.333760    0.136604   -1.418610     1XA   0  0.43890  0.43890 BZAL H8      8
   2     6 1    13 2    14 1     0 0     0 0     0 0    0.945165    0.750165    3.601030     1XA   0 -0.19820 -0.19820 BZAL C9      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.760940    1.219530    1.657520     1XA   0  0.22770  0.22770 BZAL H10    10
   2     7 2    13 1    15 1     0 0     0 0     0 0   -1.035990   -0.625806    3.603730     1XA   0 -0.19680 -0.19680 BZAL C11    11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.755480   -1.239420    1.669050     1XA   0  0.19480  0.19480 BZAL H12    12
   2     9 2    11 1    16 1     0 0     0 0     0 0   -0.062005    0.086298    4.302790     1XA   0 -0.20450 -0.20450 BZAL C13    13
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.710720    1.301500    4.141600     1XA   0  0.19970  0.19970 BZAL H14    14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.818220   -1.154360    4.142990     1XA   0  0.19920  0.19920 BZAL H15    15
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.082316    0.116633    5.389230     1XA   0  0.19890  0.19890 BZAL H16    16
   10    OH12A PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H A
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.39720 -0.39720 OH12 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.335890     1XA   0 -0.12230 -0.12230 OH12 C2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.240690    0.000000    2.166220     1XA   0 -0.03380 -0.03380 OH12 C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    1.137540   -1.085570    3.090590     1XA   0 -0.73570 -0.73570 OH12 O1      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.887540   -1.018000    3.704750     1XA   0  0.43580  0.43580 OH12 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.921933    0.022295   -0.570663     1XA   0  0.18100  0.18100 OH12 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.925461   -0.022912   -0.568066     1XA   0  0.17370  0.17370 OH12 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.936298    0.009550    1.889730     1XA   0  0.19650  0.19650 OH12 H4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.124050   -0.102623    1.519640     1XA   0  0.15260  0.15260 OH12 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.329700    0.956712    2.703430     1XA   0  0.14930  0.14930 OH12 H6     10
   10    OH12B PROPEN-3-OL, C=C-C-O CIS, C-C-O-H A 
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.37830 -0.37830 OH12 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.334820     1XA   0 -0.18200 -0.18200 OH12 C2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.235420    0.000000    2.178630     1XA   0  0.00200  0.00200 OH12 C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    2.383190   -0.000458    1.338310     1XA   0 -0.74030 -0.74030 OH12 O1      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    3.164720    0.000229    1.914110     1XA   0  0.43980  0.43980 OH12 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.928966    0.000301   -0.559535     1XA   0  0.17150  0.17150 OH12 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926755   -0.000374   -0.559992     1XA   0  0.21020  0.21020 OH12 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.938987    0.000369    1.886220     1XA   0  0.17760  0.17760 OH12 H4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.225620    0.884476    2.835030     1XA   0  0.14970  0.14970 OH12 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.225340   -0.883879    2.835780     1XA   0  0.14970  0.14970 OH12 H6     10
   10    OH12C PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H G
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.39540 -0.39540 OH12 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.337320     1XA   0 -0.16750 -0.16750 OH12 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.246160    0.000000    2.166160     1XA   0 -0.02180 -0.02180 OH12 C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    1.297260    1.131840    3.038880     1XA   0 -0.73810 -0.73810 OH12 O1      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.240660    1.919250    2.471160     1XA   0  0.43250  0.43250 OH12 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.920043    0.009448   -0.574541     1XA   0  0.18490  0.18490 OH12 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.927741   -0.020070   -0.565480     1XA   0  0.17730  0.17730 OH12 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.938221    0.028914    1.888420     1XA   0  0.19660  0.19660 OH12 H4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.275850   -0.868401    2.829990     1XA   0  0.17910  0.17910 OH12 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.131440   -0.046416    1.515170     1XA   0  0.15240  0.15240 OH12 H6     10
   13    OH13A 2-ME-PROPEN-3-OL, C=CCO SKEW, CCOH A
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.43650 -0.43650 OH13 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.338910     1XA   0  0.10100  0.10100 OH13 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.286930    0.000000    2.108490     1XA   0 -0.03120 -0.03120 OH13 C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    1.251610   -1.100810    3.021890     1XA   0 -0.73900 -0.73900 OH13 O1      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.023540   -1.019550    3.606480     1XA   0  0.43800  0.43800 OH13 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.923928    0.033439   -0.569081     1XA   0  0.17370  0.17370 OH13 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.923372   -0.033426   -0.570148     1XA   0  0.17110  0.17110 OH13 H3      7
   3     2 1    13 1    12 1    11 1     0 0     0 0   -1.253670    0.019553    2.162560     1XA   0 -0.50600 -0.50600 OH13 C4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.140240   -0.078201    1.420600     1XA   0  0.15520  0.15520 OH13 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.382380    0.950042    2.658170     1XA   0  0.14580  0.14580 OH13 H6     10
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.264630    0.887323    2.831820     1XA   0  0.15940  0.15940 OH13 H4     11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.142790    0.060123    1.528810     1XA   0  0.16680  0.16680 OH13 H7     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.305790   -0.872390    2.791370     1XA   0  0.20160  0.20160 OH13 H8     13
   13    OH13B 2-ME-PROPEN-3-OL, C=C-C-O C, CCOH A 
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.41980 -0.41980 OH13 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.337060     1XA   0  0.04950  0.04950 OH13 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.273220    0.000000    2.133040     1XA   0  0.01040  0.01040 OH13 C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    2.399360   -0.001295    1.264710     1XA   0 -0.74370 -0.74370 OH13 O1      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    3.194490   -0.000217    1.821920     1XA   0  0.43980  0.43980 OH13 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.931298    0.000878   -0.557972     1XA   0  0.16510  0.16510 OH13 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.925312   -0.001028   -0.561797     1XA   0  0.21160  0.21160 OH13 H3      7
   3     2 1    13 1    12 1    11 1     0 0     0 0   -1.255700    0.000996    2.161300     1XA   0 -0.51810 -0.51810 OH13 C4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.281100    0.884254    2.791200     1XA   0  0.14680  0.14680 OH13 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.280460   -0.883739    2.792010     1XA   0  0.14680  0.14680 OH13 H6     10
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.302630    0.882307    2.811170     1XA   0  0.16600  0.16600 OH13 H4     11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.141990    0.001761    1.522950     1XA   0  0.17950  0.17950 OH13 H7     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.304050   -0.880419    2.810950     1XA   0  0.16600  0.16600 OH13 H8     13
   15    OH14A SEC-BUTANOL, GA/AG
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48230 -0.48230 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.523500     1XA   0 -0.30610 -0.30610 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.397990    0.000000    2.115010     1XA   0  0.16600  0.16600 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.385990   -0.035824    3.634720     1XA   0 -0.49340 -0.49340 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.028710    1.196620    1.642400     1XA   0 -0.75090 -0.75090 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.942310    1.194480    1.975640     1XA   0  0.43270  0.43270 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.941360   -0.880575    1.733650     1XA   0  0.13860  0.13860 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.514579    0.883675   -0.379345     1XA   0  0.19100  0.19100 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.512944   -0.885379   -0.388412     1XA   0  0.14800  0.14800 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.020470   -0.004458   -0.392820     1XA   0  0.15630  0.15630 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.537370   -0.876660    1.904280     1XA   0  0.15080  0.15080 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.521807    0.887100    1.901090     1XA   0  0.16590  0.16590 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.849876    0.836278    4.017910     1XA   0  0.17360  0.17360 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.898658   -0.942669    4.004880     1XA   0  0.16000  0.16000 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.405240   -0.015752    4.035350     1XA   0  0.14960  0.14960 AGAG H15    15
   15    OH14B SEC-BUTANOL, GA/GA
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50500 -0.50500 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.524780     1XA   0 -0.30790 -0.30790 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.399270    0.000000    2.129440     1XA   0  0.16100  0.16100 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.372090    0.037612    3.643230     1XA   0 -0.47770 -0.47770 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.141360    1.156900    1.725570     1XA   0 -0.75350 -0.75350 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.303460    1.081540    0.770503     1XA   0  0.43880  0.43880 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.925870   -0.910825    1.798740     1XA   0  0.13720  0.13720 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.441183    0.919565   -0.394563     1XA   0  0.15610  0.15610 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.564636   -0.851226   -0.394721     1XA   0  0.15570  0.15570 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.016820   -0.064393   -0.395256     1XA   0  0.17340  0.17340 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.539324   -0.880774    1.894010     1XA   0  0.15430  0.15430 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.529257    0.884054    1.898230     1XA   0  0.16770  0.16770 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.871736    0.950333    3.977150     1XA   0  0.17030  0.17030 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.835580   -0.826374    4.044600     1XA   0  0.15240  0.15240 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.389710    0.038216    4.039190     1XA   0  0.17700  0.17700 AGAG H15    15
   15    OH14C SEC-BUTANOL, GA/GG
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47870 -0.47870 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.523200     1XA   0 -0.31980 -0.31980 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.404780    0.000000    2.114590     1XA   0  0.16540  0.16540 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.398340   -0.052793    3.634070     1XA   0 -0.49220 -0.49220 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.160210    1.126040    1.650930     1XA   0 -0.74590 -0.74590 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    1.718610    1.919990    2.002400     1XA   0  0.42490  0.42490 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.954720   -0.863354    1.723030     1XA   0  0.16720  0.16720 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.555714    0.858498   -0.380374     1XA   0  0.18130  0.18130 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.478029   -0.905358   -0.385607     1XA   0  0.15660  0.15660 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.017930    0.038085   -0.397100     1XA   0  0.15830  0.15830 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.545972   -0.871652    1.904290     1XA   0  0.15690  0.15690 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.531027    0.885284    1.901280     1XA   0  0.13970  0.13970 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.859735    0.810964    4.040440     1XA   0  0.14440  0.14440 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.904317   -0.958180    3.998400     1XA   0  0.16080  0.16080 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.421450   -0.031352    4.015820     1XA   0  0.18110  0.18110 AGAG H15    15
   15    OH14D SEC-BUTANOL, AG/AG 
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49590 -0.49590 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.524580     1XA   0 -0.30880 -0.30880 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.388340    0.000000    2.141140     1XA   0  0.17670  0.17670 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    2.184400   -1.260390    1.843100     1XA   0 -0.50210 -0.50210 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    1.175020    0.136547    3.551350     1XA   0 -0.75420 -0.75420 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.049150    0.140710    3.977790     1XA   0  0.43110  0.43110 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.940840    0.875807    1.761860     1XA   0  0.13800  0.13800 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.577538    0.842544   -0.393056     1XA   0  0.15620  0.15620 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.426835   -0.919915   -0.407066     1XA   0  0.15970  0.15970 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019160    0.088000   -0.385198     1XA   0  0.16850  0.16850 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.540640   -0.871743    1.910560     1XA   0  0.16590  0.16590 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.522902    0.885524    1.900160     1XA   0  0.17740  0.17740 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.632620   -2.134760    2.199160     1XA   0  0.17290  0.17290 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.380380   -1.374360    0.773909     1XA   0  0.16490  0.16490 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.152890   -1.234420    2.354350     1XA   0  0.14960  0.14960 AGAG H15    15
   15    OH14E SEC-BUTANOL, AG/GA
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49460 -0.49460 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.525070     1XA   0 -0.32490 -0.32490 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.391140    0.000000    2.148870     1XA   0  0.17750  0.17750 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    2.189970   -1.250070    1.844120     1XA   0 -0.48520 -0.48520 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    1.299010    0.052764    3.577470     1XA   0 -0.75250 -0.75250 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    0.781436    0.844848    3.803500     1XA   0  0.43070  0.43070 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.944300    0.879572    1.778660     1XA   0  0.13770  0.13770 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.591398    0.833182   -0.392482     1XA   0  0.15780  0.15780 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.416672   -0.926717   -0.401056     1XA   0  0.16680  0.16680 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.016590    0.100967   -0.388903     1XA   0  0.16850  0.16850 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.542002   -0.869680    1.913430     1XA   0  0.17030  0.17030 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.535701    0.889502    1.884440     1XA   0  0.14260  0.14260 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.633130   -2.131880    2.172950     1XA   0  0.16780  0.16780 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.400510   -1.339830    0.776132     1XA   0  0.15690  0.15690 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.138050   -1.220360    2.385200     1XA   0  0.18050  0.18050 AGAG H15    15
   15    OH14F SEC-BUTANOL, AG/GG
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49400 -0.49400 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.525390     1XA   0 -0.32250 -0.32250 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.389510    0.000000    2.152830     1XA   0  0.17530  0.17530 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    2.204270   -1.242450    1.829040     1XA   0 -0.49980 -0.49980 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    1.294710    0.180300    3.571320     1XA   0 -0.74940 -0.74940 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    0.815393   -0.593069    3.917860     1XA   0  0.42490  0.42490 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.932280    0.887965    1.809490     1XA   0  0.16590  0.16590 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.586897    0.838029   -0.388522     1XA   0  0.16090  0.16090 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.420687   -0.922880   -0.406208     1XA   0  0.16200  0.16200 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.017140    0.098476   -0.388149     1XA   0  0.16890  0.16890 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.548312   -0.876745    1.898200     1XA   0  0.13880  0.13880 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.526427    0.883369    1.901430     1XA   0  0.17860  0.17860 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.665410   -2.141640    2.150410     1XA   0  0.14350  0.14350 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.404690   -1.333600    0.758511     1XA   0  0.16450  0.16450 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.158170   -1.204740    2.359610     1XA   0  0.18230  0.18230 AGAG H15    15
   15    OH14G SEC-BUTANOL, GG/AG
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.49310 -0.49310 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.524860     1XA   0 -0.30760 -0.30760 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.388130    0.000000    2.149020     1XA   0  0.16580  0.16580 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    2.236200    1.203260    1.765840     1XA   0 -0.50480 -0.50480 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.012980   -1.218490    1.726840     1XA   0 -0.75140 -0.75140 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.907530   -1.233220    2.108040     1XA   0  0.43230  0.43230 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.265790   -0.010844    3.243950     1XA   0  0.14390  0.14390 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.404030    0.930491   -0.406602     1XA   0  0.15220  0.15220 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.599090   -0.829741   -0.378882     1XA   0  0.19030  0.19030 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018810   -0.109246   -0.381564     1XA   0  0.15870  0.15870 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.519597   -0.892396    1.889530     1XA   0  0.17320  0.17320 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.550743    0.867673    1.907420     1XA   0  0.15020  0.15020 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.431650    1.205500    0.691864     1XA   0  0.17920  0.17920 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.739030    2.139170    2.038290     1XA   0  0.16120  0.16120 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.199890    1.174820    2.285950     1XA   0  0.14990  0.14990 AGAG H15    15
   15    OH14H SEC-BUTANOL, GG/GA
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48890 -0.48890 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.524320     1XA   0 -0.32540 -0.32540 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.395380    0.000000    2.146820     1XA   0  0.16260  0.16260 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    2.243480    1.191510    1.751010     1XA   0 -0.48390 -0.48390 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.141350   -1.156200    1.745080     1XA   0 -0.74810 -0.74810 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    1.641720   -1.937710    2.039010     1XA   0  0.43090  0.43090 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.280040   -0.000612    3.242610     1XA   0  0.14410  0.14410 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.374123    0.944426   -0.401765     1XA   0  0.16170  0.16170 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.633862   -0.804348   -0.378728     1XA   0  0.18050  0.18050 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.011820   -0.145667   -0.387627     1XA   0  0.16000  0.16000 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.533000   -0.888691    1.889780     1XA   0  0.14400  0.14400 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.556054    0.864262    1.908230     1XA   0  0.15700  0.15700 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.443320    1.175100    0.678034     1XA   0  0.17630  0.17630 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.739190    2.128110    2.005070     1XA   0  0.15220  0.15220 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.201130    1.154160    2.274500     1XA   0  0.17700  0.17700 AGAG H15    15
   15    OH14I SEC-BUTANOL, GG/GG
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50580 -0.50580 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.525590     1XA   0 -0.31010 -0.31010 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.390000    0.000000    2.161830     1XA   0  0.16420  0.16420 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    2.209120    1.244410    1.852410     1XA   0 -0.50400 -0.50400 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.117790   -1.184770    1.816440     1XA   0 -0.75230 -0.75230 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.372370   -1.098200    0.882047     1XA   0  0.43180  0.43180 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.265670   -0.076239    3.247130     1XA   0  0.17070  0.17070 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.463213    0.900177   -0.412245     1XA   0  0.16080  0.16080 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.530844   -0.872479   -0.391534     1XA   0  0.15430  0.15430 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.022400   -0.046854   -0.383505     1XA   0  0.17250  0.17250 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.525078   -0.891052    1.885400     1XA   0  0.17430  0.17430 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.555239    0.870184    1.897260     1XA   0  0.15240  0.15240 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.414540    1.324620    0.780178     1XA   0  0.14930  0.14930 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.682880    2.152050    2.162670     1XA   0  0.16110  0.16110 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.165640    1.196390    2.377710     1XA   0  0.18090  0.18090 AGAG H15    15
   15    OH14R SEC-BUTANOL, CM/AG, APPROX TS
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48840 -0.48840 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.526400     1XA   0 -0.33860 -0.33860 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.373070    0.000000    2.227470     1XA   0  0.18370  0.18370 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    2.585480    0.000000    1.307790     1XA   0 -0.50210 -0.50210 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    1.383200   -1.182760    3.043100     1XA   0 -0.75590 -0.75590 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.220520   -1.184890    3.539120     1XA   0  0.42840  0.42840 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.438190    0.883432    2.880480     1XA   0  0.14430  0.14430 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.484217    0.889944   -0.410296     1XA   0  0.15400  0.15400 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.505355   -0.878890   -0.406418     1XA   0  0.16420  0.16420 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.029220   -0.012778   -0.369084     1XA   0  0.16460  0.16460 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.525485   -0.887821    1.889120     1XA   0  0.19990  0.19990 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.576728    0.862204    1.876970     1XA   0  0.15830  0.15830 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.589000   -0.895868    0.683968     1XA   0  0.17670  0.17670 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.609880    0.882701    0.663389     1XA   0  0.16180  0.16180 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.503570    0.002412    1.905050     1XA   0  0.14910  0.14910 AGAG H15    15
   15    OH14S SEC-BUTANOL, CM/GG, APPROX TS 
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48600 -0.48600 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.527430     1XA   0 -0.35150 -0.35150 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.376490    0.000000    2.240880     1XA   0  0.17830  0.17830 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    2.591260    0.000000    1.323600     1XA   0 -0.50180 -0.50180 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    1.471440   -1.090230    3.170090     1XA   0 -0.74980 -0.74980 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    1.470060   -1.907290    2.640760     1XA   0  0.42260  0.42260 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.438710    0.880018    2.887610     1XA   0  0.17300  0.17300 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.478409    0.894178   -0.407064     1XA   0  0.16050  0.16050 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.513939   -0.871998   -0.412059     1XA   0  0.15540  0.15540 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.028130   -0.020177   -0.371878     1XA   0  0.16720  0.16720 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.543016   -0.879162    1.890380     1XA   0  0.17330  0.17330 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.577677    0.862566    1.876490     1XA   0  0.16790  0.16790 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.610310   -0.896730    0.695893     1XA   0  0.14700  0.14700 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.608810    0.872486    0.665342     1XA   0  0.16140  0.16140 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.495790    0.006144    1.935280     1XA   0  0.18260  0.18260 AGAG H15    15
   15    OH14T SEC-BUTANOL, GA/CM, APPROX TS
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48240 -0.48240 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.526310     1XA   0 -0.36380 -0.36380 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.394630    0.000000    2.137710     1XA   0  0.20070  0.20070 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.360530   -0.103879    3.651650     1XA   0 -0.47550 -0.47550 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.129460    1.184520    1.794000     1XA   0 -0.76940 -0.76940 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    1.565120    1.740350    1.234130     1XA   0  0.44050  0.44050 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.951760   -0.856638    1.730270     1XA   0  0.14950  0.14950 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.496024    0.883145   -0.412814     1XA   0  0.15010  0.15010 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.524804   -0.879087   -0.384101     1XA   0  0.16860  0.16860 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019920   -0.015146   -0.392571     1XA   0  0.17010  0.17010 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.538842   -0.881875    1.890280     1XA   0  0.16920  0.16920 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.541876    0.874829    1.910820     1XA   0  0.15760  0.15760 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.781497    0.724582    4.069130     1XA   0  0.15720  0.15720 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.910487   -1.048580    3.972040     1XA   0  0.14820  0.14820 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.375660   -0.046419    4.050630     1XA   0  0.17940  0.17940 AGAG H15    15
   15    OH14U SEC-BUTANOL, GA/MP, APPROX TS
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48990 -0.48990 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.522670     1XA   0 -0.29750 -0.29750 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.402860    0.000000    2.111040     1XA   0  0.14900  0.14900 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.398630   -0.033481    3.628700     1XA   0 -0.47050 -0.47050 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.071410    1.203030    1.688690     1XA   0 -0.75440 -0.75440 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.859760    0.950112    1.184980     1XA   0  0.43830  0.43830 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.944320   -0.878192    1.728540     1XA   0  0.13780  0.13780 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.529979    0.877520   -0.374393     1XA   0  0.17910  0.17910 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.495070   -0.894774   -0.391772     1XA   0  0.14500  0.14500 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018050    0.017797   -0.397870     1XA   0  0.16200  0.16200 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.545639   -0.871067    1.905560     1XA   0  0.14950  0.14950 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.515706    0.892040    1.896960     1XA   0  0.16640  0.16640 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.889301    0.855661    4.009250     1XA   0  0.17110  0.17110 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.882397   -0.922087    4.004190     1XA   0  0.15080  0.15080 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.421240   -0.031603    4.013610     1XA   0  0.16320  0.16320 AGAG H15    15
   15    OH14V SEC-BUTANOL, GA/PC, APPROX TS 
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48460 -0.48460 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.523140     1XA   0 -0.30030 -0.30030 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.405890    0.000000    2.104880     1XA   0  0.19270  0.19270 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.404860   -0.008518    3.623540     1XA   0 -0.53410 -0.53410 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.115950    1.139200    1.592300     1XA   0 -0.76670 -0.76670 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.380550    1.689490    2.346560     1XA   0  0.43920  0.43920 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.935840   -0.892674    1.742270     1XA   0  0.15280  0.15280 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.532897    0.874622   -0.376060     1XA   0  0.19130  0.19130 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.497362   -0.894065   -0.388514     1XA   0  0.15140  0.15140 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.019390    0.015880   -0.395233     1XA   0  0.15600  0.15600 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.539500   -0.876864    1.903280     1XA   0  0.14660  0.14660 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.521758    0.888570    1.899150     1XA   0  0.15140  0.15140 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.881275    0.875685    4.003290     1XA   0  0.16030  0.16030 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.896682   -0.894893    4.011850     1XA   0  0.17420  0.17420 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.427770   -0.006130    4.012700     1XA   0  0.16980  0.16980 AGAG H15    15
   15    OH14W SEC-BUTANOL, MP/AG, APPROX TS
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48860 -0.48860 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.524860     1XA   0 -0.33520 -0.33520 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.410600    0.000000    2.125110     1XA   0  0.18800  0.18800 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.676260   -1.214650    3.000290     1XA   0 -0.50170 -0.50170 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    1.524990    1.208450    2.890170     1XA   0 -0.75510 -0.75510 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.425860    1.233820    3.257170     1XA   0  0.42910  0.42910 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.149500    0.019908    1.308000     1XA   0  0.14590  0.14590 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.523574    0.879548   -0.384851     1XA   0  0.16520  0.16520 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.500615   -0.889374   -0.394932     1XA   0  0.15150  0.15150 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018640    0.012917   -0.397386     1XA   0  0.16260  0.16260 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.564988   -0.863360    1.893810     1XA   0  0.15920  0.15920 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.508275    0.893058    1.899160     1XA   0  0.19740  0.19740 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.963341   -1.228330    3.828770     1XA   0  0.17490  0.17490 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.569320   -2.140690    2.427170     1XA   0  0.15930  0.15930 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.689680   -1.191110    3.415470     1XA   0  0.14760  0.14760 AGAG H15    15
   15    OH14X SEC-BUTANOL, MP/GG, APPROX TS
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48680 -0.48680 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.525290     1XA   0 -0.34140 -0.34140 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.420770    0.000000    2.122550     1XA   0  0.17950  0.17950 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.685580   -1.216660    2.995850     1XA   0 -0.49940 -0.49940 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    1.700620    1.208580    2.841200     1XA   0 -0.74940 -0.74940 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    1.105690    1.218470    3.611560     1XA   0  0.42390  0.42390 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.152390    0.017950    1.307670     1XA   0  0.17400  0.17400 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.525037    0.879310   -0.383023     1XA   0  0.16980  0.16980 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.504314   -0.889307   -0.390019     1XA   0  0.15560  0.15560 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.016990    0.010453   -0.401617     1XA   0  0.16260  0.16260 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.567523   -0.863853    1.891820     1XA   0  0.15900  0.15900 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.516539    0.895150    1.887500     1XA   0  0.16910  0.16910 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.982000   -1.238280    3.836120     1XA   0  0.14500  0.14500 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.556030   -2.143320    2.428500     1XA   0  0.15970  0.15970 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.701790   -1.185130    3.395020     1XA   0  0.17870  0.17870 AGAG H15    15
   15    OH14Y SEC-BUTANOL, PC/AG, APPROX TS 
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.45540 -0.45540 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.526200     1XA   0 -0.35290 -0.35290 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.401540    0.000000    2.172600     1XA   0  0.19490  0.19490 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.618730    1.222780    3.050210     1XA   0 -0.50080 -0.50080 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.377770   -0.035128    1.123340     1XA   0 -0.75490 -0.75490 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    3.250260   -0.057811    1.552470     1XA   0  0.43260  0.43260 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.512180   -0.904347    2.789900     1XA   0  0.14470  0.14470 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.511495    0.878573   -0.395459     1XA   0  0.17010  0.17010 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.506338   -0.881428   -0.395044     1XA   0  0.17350  0.17350 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.029770    0.004116   -0.369083     1XA   0  0.14720  0.14720 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.556989   -0.872203    1.884410     1XA   0  0.15980  0.15980 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.554875    0.876399    1.880390     1XA   0  0.16040  0.16040 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.524770    2.126680    2.442280     1XA   0  0.17370  0.17370 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.880843    1.262500    3.857070     1XA   0  0.16020  0.16020 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.615270    1.213690    3.505430     1XA   0  0.14660  0.14660 AGAG H15    15
   15    OH14Z SEC-BUTANOL, PC/GG, APPROX TS 
   3     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47510 -0.47510 AGAG C1      1
   3     1 1     3 1    11 1    12 1     0 0     0 0    0.000000    0.000000    1.525710     1XA   0 -0.35640 -0.35640 AGAG C2      2
   3     2 1     4 1     5 1     7 1     0 0     0 0    1.413940    0.000000    2.165340     1XA   0  0.18470  0.18470 AGAG C3      3
   3     3 1    13 1    14 1    15 1     0 0     0 0    1.637560    1.222810    3.041360     1XA   0 -0.50170 -0.50170 AGAG C4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.471220   -0.127817    1.206970     1XA   0 -0.74820 -0.74820 AGAG O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    2.487980    0.695819    0.689509     1XA   0  0.42930  0.42930 AGAG H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.528980   -0.898678    2.778100     1XA   0  0.17250  0.17250 AGAG H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.456668    0.907896   -0.406136     1XA   0  0.13640  0.13640 AGAG H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.550651   -0.855494   -0.392815     1XA   0  0.18620  0.18620 AGAG H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.025500   -0.040909   -0.376885     1XA   0  0.16010  0.16010 AGAG H10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.549445   -0.880258    1.876040     1XA   0  0.16670  0.16670 AGAG H11    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.563406    0.869469    1.884960     1XA   0  0.16070  0.16070 AGAG H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.542110    2.137000    2.443180     1XA   0  0.14440  0.14440 AGAG H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.895619    1.271690    3.843820     1XA   0  0.16180  0.16180 AGAG H14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.636440    1.199130    3.483030     1XA   0  0.17850  0.17850 AGAG H15    15
   10    OH15A 1,2-ETHANDIOL (O-C, C-C, C-O all anti)
  16     9 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.75030 -0.75030 ETHA O1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.425420     1XA   0 -0.00410 -0.00410 ETHA C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.449490    0.000000    1.851270     1XA   0 -0.00410 -0.00410 ETHA C3      3
  16     3 1    10 1     0 0     0 0     0 0     0 0    1.449480   -0.000778    3.276680     1XA   0 -0.75030 -0.75030 ETHA O4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.495091   -0.889315    1.836920     1XA   0  0.15650  0.15650 ETHA H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.495078    0.889313    1.836920     1XA   0  0.15650  0.15650 ETHA H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.944690   -0.889029    1.439290     1XA   0  0.15650  0.15650 ETHA H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.944450    0.889599    1.440240     1XA   0  0.15650  0.15650 ETHA H8      8
  42     1 1     0 0     0 0     0 0     0 0     0 0   -0.924608    0.000964   -0.295118     1XA   0  0.44140  0.44140 ETHA H9      9
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.374090   -0.000430    3.571800     1XA   0  0.44140  0.44140 ETHA H10    10
   10    OH15B 1,2-ETHANEDIOL (O-C g-, C-C g, C-O a) 
  16     9 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.75240 -0.75240 ETHA O1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.419200     1XA   0  0.00740  0.00740 ETHA C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.415920    0.000000    1.946620     1XA   0 -0.02890 -0.02890 ETHA C3      3
  16     3 1    10 1     0 0     0 0     0 0     0 0    2.009660    1.196530    1.431520     1XA   0 -0.76020 -0.76020 ETHA O4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.528557   -0.901333    1.739530     1XA   0  0.16630  0.16630 ETHA H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.531367    0.874523    1.820360     1XA   0  0.15580  0.15580 ETHA H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.426300   -0.010164    3.045210     1XA   0  0.14960  0.14960 ETHA H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.939970   -0.889867    1.576950     1XA   0  0.15900  0.15900 ETHA H8      8
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.601503    0.725924   -0.245774     1XA   0  0.45690  0.45690 ETHA H9      9
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.970360    1.140210    1.558420     1XA   0  0.44640  0.44640 ETHA H10    10
   10    OH15C 1,2-ETHANDIOL (O-C G-, C-C G, C-O G)
  16     9 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.74820 -0.74820 ETHA O1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.418020     1XA   0  0.00180  0.00180 ETHA C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.423370    0.000000    1.937660     1XA   0 -0.04070 -0.04070 ETHA C3      3
  16     3 1    10 1     0 0     0 0     0 0     0 0    2.136910    1.112490    1.381830     1XA   0 -0.75000 -0.75000 ETHA O4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.537147   -0.895264    1.743710     1XA   0  0.16900  0.16900 ETHA H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.536556    0.877176    1.816680     1XA   0  0.13000  0.13000 ETHA H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.455500    0.007969    3.035100     1XA   0  0.15300  0.15300 ETHA H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.947550   -0.886742    1.577220     1XA   0  0.19090  0.19090 ETHA H8      8
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.699824    0.633399   -0.245208     1XA   0  0.45640  0.45640 ETHA H9      9
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.812540    1.914270    1.826880     1XA   0  0.43790  0.43790 ETHA H10    10
   10    OH15D 1,2-ETHANEDIOL (O-C g, C-C g-, C-O g)
  16     9 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.74960 -0.74960 ETHA O1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.428900     1XA   0 -0.01630 -0.01630 ETHA C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.422160    0.000000    1.952750     1XA   0 -0.01620 -0.01620 ETHA C3      3
  16     3 1    10 1     0 0     0 0     0 0     0 0    2.148190   -1.105260    1.411370     1XA   0 -0.74960 -0.74960 ETHA O4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.539438   -0.872021    1.819030     1XA   0  0.15660  0.15660 ETHA H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.531128    0.902892    1.742750     1XA   0  0.16900  0.16900 ETHA H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.910970    0.949089    1.699910     1XA   0  0.15660  0.15660 ETHA H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.437310   -0.116907    3.039910     1XA   0  0.16900  0.16900 ETHA H8      8
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.188793   -0.915176   -0.265034     1XA   0  0.44030  0.44030 ETHA H9      9
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.387860   -0.847153    0.506165     1XA   0  0.44030  0.44030 ETHA H10    10
   12    OR01A ANTI-METHYL-ETHYL-ETHER 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.16060 -0.16060 METE C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.414680     1XA   0 -0.61220 -0.61220 METE O2      2
   3     2 1     4 1     8 1     9 1     0 0     0 0    1.319600    0.000000    1.935750     1XA   0  0.02000  0.02000 METE C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    1.219440    0.000010    3.444530     1XA   0 -0.48620 -0.48620 METE C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.500390    0.891612   -0.402693     1XA   0  0.14190  0.14190 METE H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.500131   -0.891761   -0.402686     1XA   0  0.14190  0.14190 METE H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.043250    0.000151   -0.317191     1XA   0  0.17670  0.17670 METE H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.867030    0.886828    1.579240     1XA   0  0.13770  0.13770 METE H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.867010   -0.886851    1.579270     1XA   0  0.13770  0.13770 METE H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.679713    0.885913    3.784470     1XA   0  0.17420  0.17420 METE H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.679395   -0.885722    3.784410     1XA   0  0.17430  0.17430 METE H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.214940   -0.000178    3.896640     1XA   0  0.15430  0.15430 METE H12    12
   12    OR01B GAUCHE-METHYL-ETHYL-ETHER
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.16470 -0.16470 METE C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.415820     1XA   0 -0.61340 -0.61340 METE O2      2
   3     2 1     4 1     8 1     9 1     0 0     0 0    1.309200    0.000000    1.970490     1XA   0  0.01170  0.01170 METE C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    2.015160   -1.340760    1.846250     1XA   0 -0.50170 -0.50170 METE C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.601791    0.829168   -0.398094     1XA   0  0.14010  0.14010 METE H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.376500   -0.939842   -0.421553     1XA   0  0.14510  0.14510 METE H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.037390    0.131758   -0.309585     1XA   0  0.17680  0.17680 METE H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.169830    0.253328    3.024680     1XA   0  0.17150  0.17150 METE H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.911770    0.798382    1.509970     1XA   0  0.13840  0.13840 METE H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.392180   -2.127860    2.276910     1XA   0  0.17590  0.17590 METE H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.226020   -1.596470    0.805569     1XA   0  0.16090  0.16090 METE H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.967980   -1.317180    2.383430     1XA   0  0.15940  0.15940 METE H12    12
   10    OR02A CIS-METHYL VINYL ETHER 
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50070 -0.50070 MEOX C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.339120     1XA   0  0.20860  0.20860 MEOX C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.070000    0.000000    2.180550     1XA   0 -0.60260 -0.60260 MEOX O3      3
   3     3 1     8 1     9 1    10 1     0 0     0 0    2.343500    0.002606    1.546020     1XA   0 -0.18320 -0.18320 MEOX C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.950489   -0.000486   -0.516798     1XA   0  0.18280  0.18280 MEOX H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.896190    0.000857   -0.605158     1XA   0  0.18110  0.18110 MEOX H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.919367   -0.000690    1.916380     1XA   0  0.19760  0.19760 MEOX H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.471100   -0.888844    0.922961     1XA   0  0.16470  0.16470 MEOX H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.469280    0.896920    0.926667     1XA   0  0.16470  0.16470 MEOX H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.077110    0.001634    2.350360     1XA   0  0.18690  0.18690 MEOX H10    10
   10    OR02B SKEW-METHYL VINYL ETHER
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.46710 -0.46710 MEOX C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.334240     1XA   0  0.20270  0.20270 MEOX C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.160810    0.000000    2.057790     1XA   0 -0.60090 -0.60090 MEOX O3      3
   3     3 1     8 1     9 1    10 1     0 0     0 0    1.006190    0.475747    3.390940     1XA   0 -0.17970 -0.17970 MEOX C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.935459   -0.060955   -0.539785     1XA   0  0.17710  0.17710 MEOX H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.925640    0.042639   -0.560444     1XA   0  0.19040  0.19040 MEOX H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.918908   -0.040700    1.920890     1XA   0  0.17380  0.17380 MEOX H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.757485    1.542260    3.406680     1XA   0  0.16170  0.16170 MEOX H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.228827   -0.085133    3.923120     1XA   0  0.15400  0.15400 MEOX H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.964840    0.318987    3.883900     1XA   0  0.18810  0.18810 MEOX H10    10
   15    OR03A DIETHYL ETHER, ANTI, ANTI
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48590 -0.48590 OR03 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.512390     1XA   0  0.02380  0.02380 OR03 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.352120    0.000000    1.944350     1XA   0 -0.62740 -0.62740 OR03 O3      3
   3     3 1     5 1    11 1    12 1     0 0     0 0    1.459830    0.000426    3.359690     1XA   0  0.02380  0.02380 OR03 C4      4
   3     4 1    13 1    14 1    15 1     0 0     0 0    2.931260    0.000459    3.709290     1XA   0 -0.48590 -0.48590 OR03 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.515865    0.886042   -0.375003     1XA   0  0.17350  0.17350 OR03 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.516781   -0.885518   -0.374982     1XA   0  0.17350  0.17350 OR03 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.023180   -0.000534   -0.385632     1XA   0  0.15390  0.15390 OR03 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.522445   -0.886826    1.904110     1XA   0  0.13740  0.13740 OR03 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.522488    0.886788    1.904130     1XA   0  0.13740  0.13740 OR03 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.957903   -0.886232    3.777730     1XA   0  0.13740  0.13740 OR03 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.957976    0.887381    3.777190     1XA   0  0.13750  0.13750 OR03 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.415490   -0.885237    3.293500     1XA   0  0.17360  0.17360 OR03 H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.415410    0.886323    3.293770     1XA   0  0.17340  0.17340 OR03 H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.069940    0.000297    4.793900     1XA   0  0.15390  0.15390 OR03 H15    15
   15    OR03B DIETHYL ETHER, ANTI, GAUCHE
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48380 -0.48380 OR03 C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.512820     1XA   0  0.01800  0.01800 OR03 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.356830    0.000000    1.935370     1XA   0 -0.62870 -0.62870 OR03 O3      3
   3     3 1     5 1    11 1    12 1     0 0     0 0    1.513890   -0.164884    3.340050     1XA   0  0.01550  0.01550 OR03 C4      4
   3     4 1    13 1    14 1    15 1     0 0     0 0    1.161910    1.083070    4.133590     1XA   0 -0.50130 -0.50130 OR03 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517301    0.885796   -0.373777     1XA   0  0.17360  0.17360 OR03 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.516316   -0.885546   -0.375255     1XA   0  0.17280  0.17280 OR03 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.023230    0.002720   -0.385669     1XA   0  0.15280  0.15280 OR03 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.513496   -0.892346    1.904080     1XA   0  0.13610  0.13610 OR03 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.534371    0.880964    1.894600     1XA   0  0.14090  0.14090 OR03 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.569560   -0.412464    3.479900     1XA   0  0.17060  0.17060 OR03 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.918913   -1.024210    3.685650     1XA   0  0.13850  0.13850 OR03 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.734550    1.933770    3.757490     1XA   0  0.17500  0.17500 OR03 H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.098891    1.323540    4.064220     1XA   0  0.16130  0.16130 OR03 H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.404010    0.940017    5.191000     1XA   0  0.15850  0.15850 OR03 H15    15
   22    OR04A EQUATORIAL-METHOXYCYCLOHEXANE, CS 
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.34350 -0.34350 OR04 C1      1
   3     1 1     3 1    18 1    17 1     0 0     0 0    0.000000    0.000000    1.524830     1XA   0  0.20330  0.20330 OR04 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.425050    0.000000    2.069290     1XA   0 -0.33740 -0.33740 OR04 C3      3
   3     3 1     5 1    11 1    12 1     0 0     0 0    2.192530    1.214410    1.544130     1XA   0 -0.32280 -0.32280 OR04 C4      4
   3     4 1     6 1    13 1    14 1     0 0     0 0    2.188120    1.249090    0.016955     1XA   0 -0.31060 -0.31060 OR04 C5      5
   3     5 1     1 1    15 1    16 1     0 0     0 0    0.761474    1.216640   -0.528428     1XA   0 -0.32160 -0.32160 OR04 C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.034310   -0.009487   -0.362520     1XA   0  0.17670  0.17670 OR04 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.485676   -0.910207   -0.373165     1XA   0  0.15250  0.15250 OR04 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.945980   -0.913012    1.755550     1XA   0  0.15130  0.15130 OR04 H11     9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.389870   -0.004520    3.164450     1XA   0  0.17720  0.17720 OR04 H12    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.220430    1.204580    1.924540     1XA   0  0.16660  0.16660 OR04 H13    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.725420    2.131400    1.927470     1XA   0  0.15590  0.15590 OR04 H14    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.739950    0.379739   -0.365177     1XA   0  0.15200  0.15200 OR04 H15    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.713890    2.140190   -0.345550     1XA   0  0.16470  0.16470 OR04 H16    14
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.769543    1.209300   -1.624380     1XA   0  0.16670  0.16670 OR04 H17    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.237410    2.132750   -0.225046     1XA   0  0.15620  0.15620 OR04 H18    16
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.488154    0.924109    1.862540     1XA   0  0.16430  0.16430 OR04 H20    17
  16     2 1    19 1     0 0     0 0     0 0     0 0   -0.822863   -1.018750    2.100800     1XA   0 -0.64610 -0.64610 OR04 O22    18
   3    18 1    20 1    21 1    22 1     0 0     0 0   -0.490403   -2.352560    1.749880     1XA   0 -0.16860 -0.16860 OR04 C23    19
  41    19 1     0 0     0 0     0 0     0 0     0 0   -0.654012   -2.557770    0.685631     1XA   0  0.14570  0.14570 OR04 H24    20
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.544042   -2.610140    2.004740     1XA   0  0.14260  0.14260 OR04 H25    21
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.160220   -2.985720    2.333390     1XA   0  0.17520  0.17520 OR04 H26    22
   22    OR04B AXIAL-METHOXYCYCLOHEXANE, C1
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.31470 -0.31470 OR04 C1      1
   3     1 1     3 1    18 1    17 1     0 0     0 0    0.000000    0.000000    1.521730     1XA   0  0.15860  0.15860 OR04 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.427650    0.000000    2.065530     1XA   0 -0.33810 -0.33810 OR04 C3      3
   3     3 1     5 1    11 1    12 1     0 0     0 0    2.214930    1.192220    1.528280     1XA   0 -0.31060 -0.31060 OR04 C4      4
   3     4 1     6 1    13 1    14 1     0 0     0 0    2.216780    1.197480    0.000728     1XA   0 -0.31340 -0.31340 OR04 C5      5
   3     5 1     1 1    15 1    16 1     0 0     0 0    0.793514    1.181860   -0.553773     1XA   0 -0.31510 -0.31510 OR04 C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.036410    0.027722   -0.352675     1XA   0  0.17460  0.17460 OR04 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.441231   -0.942987   -0.349368     1XA   0  0.14960  0.14960 OR04 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.910930   -0.936412    1.755930     1XA   0  0.15610  0.15610 OR04 H11     9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.423930   -0.004495    3.161280     1XA   0  0.16290  0.16290 OR04 H12    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.241680    1.169270    1.911890     1XA   0  0.15830  0.15830 OR04 H13    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.755640    2.117770    1.893610     1XA   0  0.17160  0.17160 OR04 H14    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.756240    0.310792   -0.360602     1XA   0  0.14500  0.14500 OR04 H15    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.761630    2.071240   -0.375967     1XA   0  0.16050  0.16050 OR04 H16    14
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.812421    1.137960   -1.649120     1XA   0  0.15690  0.15690 OR04 H17    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.283202    2.110480   -0.277869     1XA   0  0.18160  0.18160 OR04 H18    16
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.541995   -0.884970    1.898120     1XA   0  0.14960  0.14960 OR04 H20    17
  16     2 1    19 1     0 0     0 0     0 0     0 0   -0.717938    1.175320    1.905830     1XA   0 -0.63410 -0.63410 OR04 O22    18
   3    18 1    20 1    21 1    22 1     0 0     0 0   -1.028270    1.223820    3.287520     1XA   0 -0.16100 -0.16100 OR04 C23    19
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.509060    0.293161    3.619270     1XA   0  0.14040  0.14040 OR04 H24    20
  41    19 1     0 0     0 0     0 0     0 0     0 0   -0.144620    1.404700    3.911150     1XA   0  0.14580  0.14580 OR04 H25    21
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.725670    2.052600    3.418100     1XA   0  0.17560  0.17560 OR04 H26    22
   22    OR04C EQUATORIAL-METHOXYCYCLOHEXANE, C1
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.33640 -0.33640 OR04 C1      1
   3     1 1     3 1    18 1    17 1     0 0     0 0    0.000000    0.000000    1.525050     1XA   0  0.19660  0.19660 OR04 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.419250    0.000000    2.066480     1XA   0 -0.31860 -0.31860 OR04 C3      3
   3     3 1     5 1    11 1    12 1     0 0     0 0    2.225770    1.177080    1.521020     1XA   0 -0.32550 -0.32550 OR04 C4      4
   3     4 1     6 1    13 1    14 1     0 0     0 0    2.227590    1.181070   -0.005992     1XA   0 -0.30920 -0.30920 OR04 C5      5
   3     5 1     1 1    15 1    16 1     0 0     0 0    0.800829    1.181200   -0.549295     1XA   0 -0.32300 -0.32300 OR04 C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.024130    0.026153   -0.388247     1XA   0  0.16260  0.16260 OR04 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.447130   -0.946025   -0.331302     1XA   0  0.16650  0.16650 OR04 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.889140   -0.946868    1.772070     1XA   0  0.16620  0.16620 OR04 H11     9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.383280    0.013473    3.160920     1XA   0  0.17480  0.17480 OR04 H12    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.250890    1.140370    1.906740     1XA   0  0.16640  0.16640 OR04 H13    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.789200    2.117490    1.883490     1XA   0  0.15150  0.15150 OR04 H14    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.751880    0.287202   -0.369108     1XA   0  0.15460  0.15460 OR04 H15    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.780520    2.048170   -0.385794     1XA   0  0.16290  0.16290 OR04 H16    14
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.806173    1.153400   -1.644960     1XA   0  0.16650  0.16650 OR04 H17    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.306412    2.119630   -0.263680     1XA   0  0.15220  0.15220 OR04 H18    16
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.524017    0.904970    1.884520     1XA   0  0.13510  0.13510 OR04 H20    17
  16     2 1    19 1     0 0     0 0     0 0     0 0   -0.636877   -1.153110    2.071210     1XA   0 -0.64080 -0.64080 OR04 O22    18
   3    18 1    20 1    21 1    22 1     0 0     0 0   -2.048120   -1.132350    1.946830     1XA   0 -0.16290 -0.16290 OR04 C23    19
  41    19 1     0 0     0 0     0 0     0 0     0 0   -2.470660   -0.208125    2.364700     1XA   0  0.13970  0.13970 OR04 H24    20
  41    19 1     0 0     0 0     0 0     0 0     0 0   -2.381320   -1.231370    0.906925     1XA   0  0.14490  0.14490 OR04 H25    21
  41    19 1     0 0     0 0     0 0     0 0     0 0   -2.420300   -1.984600    2.517000     1XA   0  0.17590  0.17590 OR04 H26    22
   10    OR05A OXETANE, C2
   3     6 1     5 1     4 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.02600  0.02600 OXET C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.532670     1XA   0 -0.41930 -0.41930 OXET C2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.524730    0.000000    1.377540     1XA   0  0.02600  0.02600 OXET C3      3
  16     1 1     3 1     0 0     0 0     0 0     0 0    1.419710    0.295399   -0.038705     1XA   0 -0.64410 -0.64410 OXET O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.588347    0.768941   -0.509427     1XA   0  0.16730  0.16730 OXET H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.217959   -0.978251   -0.446520     1XA   0  0.15790  0.15790 OXET H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.453441   -0.856407    2.034690     1XA   0  0.17730  0.17730 OXET H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.388381    0.924709    1.962360     1XA   0  0.18380  0.18380 OXET H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.991430   -0.977911    1.549770     1XA   0  0.15790  0.15790 OXET H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.090490    0.769511    1.911150     1XA   0  0.16730  0.16730 OXET H10    10
   10    OR05T OXETANE, PLANAR 
   3     6 1     5 1     4 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.03680  0.03680 OXET C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.534390     1XA   0 -0.43520 -0.43520 OXET C2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.527950    0.000000    1.394320     1XA   0  0.03670  0.03670 OXET C3      3
  16     1 1     3 1     0 0     0 0     0 0     0 0    1.448580    0.000000   -0.053229     1XA   0 -0.64910 -0.64910 OXET O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.420775    0.892238   -0.476326     1XA   0  0.16150  0.16150 OXET H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.420717   -0.892172   -0.476429     1XA   0  0.16150  0.16150 OXET H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.425588   -0.889672    2.001120     1XA   0  0.18240  0.18240 OXET H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.425948    0.889593    2.000840     1XA   0  0.18240  0.18240 OXET H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.040880   -0.892102    1.769900     1XA   0  0.16150  0.16150 OXET H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.040560    0.892269    1.770060     1XA   0  0.16150  0.16150 OXET H10    10
   13    OR07A TETRAHYDROFURAN, C2
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.36630 -0.36630 THYD C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.525800     1XA   0 -0.37300 -0.37300 THYD C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.495060    0.000000    1.826070     1XA   0  0.03430  0.03430 THYD C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    2.122410    0.710227    0.746898     1XA   0 -0.65370 -0.65370 THYD O4      4
   3     1 1     4 1    13 1    12 1     0 0     0 0    1.159580    0.942330   -0.290382     1XA   0  0.03210  0.03210 THYD C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.943026    0.334402   -0.440625     1XA   0  0.17430  0.17430 THYD H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.222513   -1.002600   -0.379051     1XA   0  0.17190  0.17190 THYD H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.520920   -0.853638    1.967390     1XA   0  0.17580  0.17580 THYD H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.464920    0.917099    1.901640     1XA   0  0.17140  0.17140 THYD H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.891480   -1.023520    1.859200     1XA   0  0.15160  0.15160 THYD H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.749670    0.498364    2.766690     1XA   0  0.16520  0.16520 THYD H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.645620    0.760739   -1.253400     1XA   0  0.16760  0.16760 THYD H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.829856    1.990460   -0.260466     1XA   0  0.14860  0.14860 THYD H13    13
   13    OR07T TETRAHYDROFURAN, RING PLANAR
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.37620 -0.37620 THYD C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.538850     1XA   0 -0.37620 -0.37620 THYD C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0    1.480100    0.000000    1.950950     1XA   0  0.03500  0.03500 THYD C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    2.280340    0.000000    0.769770     1XA   0 -0.65090 -0.65090 THYD O4      4
   3     1 1     4 1    13 1    12 1     0 0     0 0    1.480810    0.000000   -0.411707     1XA   0  0.03500  0.03500 THYD C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.515154    0.878721   -0.394817     1XA   0  0.17680  0.17680 THYD H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.515099   -0.878777   -0.394776     1XA   0  0.17680  0.17680 THYD H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.515201   -0.878727    1.933580     1XA   0  0.17680  0.17680 THYD H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.515264    0.878659    1.933640     1XA   0  0.17680  0.17680 THYD H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.737000   -0.885455    2.543770     1XA   0  0.15650  0.15650 THYD H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.736980    0.885491    2.543730     1XA   0  0.15650  0.15650 THYD H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.737820   -0.885677   -1.004630     1XA   0  0.15650  0.15650 THYD H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.737780    0.885728   -1.004580     1XA   0  0.15650  0.15650 THYD H13    13
   11    OR11A DIOXOLANE, C2
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.03720 -0.03720 DIOX C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.515120     1XA   0 -0.00990 -0.00990 DIOX C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.398170    0.000000    1.811840     1XA   0 -0.65030 -0.65030 DIOX O3      3
   3     3 1    11 1    10 1     5 1     0 0     0 0    2.048400   -0.633689    0.714077     1XA   0  0.31510  0.31510 DIOX C4      4
  16     1 1     4 1     0 0     0 0     0 0     0 0    1.075190   -0.897271   -0.280435     1XA   0 -0.63730 -0.63730 DIOX O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.207028    1.003200   -0.396634     1XA   0  0.16580  0.16580 DIOX H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.902437   -0.403862   -0.461152     1XA   0  0.18470  0.18470 DIOX H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.486113   -0.901677    1.908720     1XA   0  0.16610  0.16610 DIOX H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.442100    0.888005    1.971100     1XA   0  0.17790  0.17790 DIOX H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.487910   -1.591970    1.010270     1XA   0  0.16720  0.16720 DIOX H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.826480    0.048508    0.346718     1XA   0  0.15790  0.15790 DIOX H11    11
   11    OR11T DIOXOLANE, RING PLANAR
   3     7 1     6 1     5 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.01660 -0.01660 DIOX C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0    0.000000    0.000000    1.534920     1XA   0 -0.01650 -0.01650 DIOX C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.371880    0.000000    1.919660     1XA   0 -0.64840 -0.64840 DIOX O3      3
   3     3 1    11 1    10 1     5 1     0 0     0 0    2.189910    0.000000    0.766859     1XA   0  0.33070  0.33070 DIOX C4      4
  16     1 1     4 1     0 0     0 0     0 0     0 0    1.371680    0.000000   -0.385757     1XA   0 -0.64830 -0.64830 DIOX O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.487097    0.889315   -0.412516     1XA   0  0.17170  0.17170 DIOX H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.487102   -0.888864   -0.413014     1XA   0  0.17170  0.17170 DIOX H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.487233   -0.888663    1.948200     1XA   0  0.17170  0.17170 DIOX H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.486996    0.889105    1.947850     1XA   0  0.17170  0.17170 DIOX H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.820270   -0.898390    0.766823     1XA   0  0.15610  0.15610 DIOX H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.820970    0.898019    0.766940     1XA   0  0.15610  0.15610 DIOX H11    11
   15    OR13A METHYL ISOPROPYL ETHER, H-C-O-CH3 GAUCHE
   3     2 1    10 1    11 1    12 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47650 -0.47650 OR13 C1      1
   3     1 1     3 1     5 1     6 1     0 0     0 0    0.000000    0.000000    1.515820     1XA   0  0.17270  0.17270 OR13 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.375450    0.000000    1.900100     1XA   0 -0.62680 -0.62680 OR13 O3      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    1.585750    0.334522    3.259850     1XA   0 -0.16150 -0.16150 OR13 C4      4
   3     2 1    13 1    14 1    15 1     0 0     0 0   -0.743750   -1.199620    2.085540     1XA   0 -0.49430 -0.49430 OR13 C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.470058    0.928210    1.882380     1XA   0  0.13820  0.13820 OR13 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.663820    0.439945    3.388510     1XA   0  0.17610  0.17610 OR13 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.098800    1.285760    3.516410     1XA   0  0.13990  0.13990 OR13 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.223940   -0.440424    3.946330     1XA   0  0.14450  0.14450 OR13 H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.021380    0.030979   -0.389274     1XA   0  0.15180  0.15180 OR13 H10    10
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.549944    0.864849   -0.376683     1XA   0  0.17490  0.17490 OR13 H11    11
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.488261   -0.906748   -0.366576     1XA   0  0.16930  0.16930 OR13 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.764646   -1.187640    3.177810     1XA   0  0.16230  0.16230 OR13 H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.779140   -1.211020    1.732510     1XA   0  0.15850  0.15850 OR13 H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.251725   -2.119650    1.758280     1XA   0  0.17080  0.17080 OR13 H15    15
   15    OR13B METHYL ISOPROPYL ETHER,H-C-O-CH3 ANTI  
   3    12 1    11 1    10 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50330 -0.50330 OR13 C1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.522910     1XA   0  0.18010  0.18010 OR13 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.324960    0.000000    2.067910     1XA   0 -0.63110 -0.63110 OR13 O3      3
   3     3 1     9 1     8 1     7 1     0 0     0 0    2.105080   -1.149020    1.782250     1XA   0 -0.16850 -0.16850 OR13 C4      4
   3     2 1    15 1    14 1    13 1     0 0     0 0   -0.865612   -1.109860    2.104430     1XA   0 -0.50330 -0.50330 OR13 C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.395799    0.961380    1.867210     1XA   0  0.16980  0.16980 OR13 H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.067180   -0.980104    2.267430     1XA   0  0.17580  0.17580 OR13 H7      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.665470   -2.067200    2.189170     1XA   0  0.14420  0.14420 OR13 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.275170   -1.284750    0.707727     1XA   0  0.14420  0.14420 OR13 H9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.006150    0.209369   -0.374702     1XA   0  0.16160  0.16160 OR13 H10    10
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.678120    0.770246   -0.375468     1XA   0  0.17820  0.17820 OR13 H11    11
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.308818   -0.967231   -0.405228     1XA   0  0.15640  0.15640 OR13 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.790278   -1.112490    3.194580     1XA   0  0.17820  0.17820 OR13 H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.912300   -0.952340    1.828350     1XA   0  0.16150  0.16150 OR13 H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.569445   -2.093270    1.729880     1XA   0  0.15640  0.15640 OR13 H15    15
   16    OR14A METHYL PHENYL ETHER 
   3     5 1     4 1     3 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.18730 -0.18730 MEOP C1      1
  16     1 1     6 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.421860     1XA   0 -0.66070 -0.66070 MEOP O2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.019750    0.000000   -0.399895     1XA   0  0.16310  0.16310 MEOP H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.504952   -0.920317   -0.290691     1XA   0  0.19160  0.19160 MEOP H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.547820    0.860036   -0.399980     1XA   0  0.16320  0.16320 MEOP H5      5
   2     2 1     8 2     7 1     0 0     0 0     0 0    0.588533    1.072470    2.039630     1XA   0  0.43220  0.43220 MEOP C6      6
   2     6 1    10 1     9 2     0 0     0 0     0 0    0.568596    1.036200    3.439090     1XA   0 -0.25120 -0.25120 MEOP C7      7
   2     6 2    12 1    11 1     0 0     0 0     0 0    1.180320    2.150360    1.376080     1XA   0 -0.28640 -0.28640 MEOP C8      8
   2     7 2    14 1    13 1     0 0     0 0     0 0    1.137140    2.071720    4.169670     1XA   0 -0.18460 -0.18460 MEOP C9      9
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.101407    0.184610    3.925440     1XA   0  0.21650  0.21650 MEOP H10    10
   2     8 1    15 1    13 2     0 0     0 0     0 0    1.748660    3.185020    2.125290     1XA   0 -0.18370 -0.18370 MEOP C11    11
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.208130    2.201450    0.293349     1XA   0  0.20720  0.20720 MEOP H12    12
   2     9 1    11 2    16 1     0 0     0 0     0 0    1.732100    3.154780    3.516200     1XA   0 -0.22390 -0.22390 MEOP C13    13
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.116570    2.033090    5.255940     1XA   0  0.20390  0.20390 MEOP H14    14
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.209090    4.021100    1.604470     1XA   0  0.20200  0.20200 MEOP H15    15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.177340    3.964170    4.087880     1XA   0  0.19800  0.19800 MEOP H16    16
   16    OR14J METHYL PHENYL ETHER, C-O-C-C = 90 
   3     5 1     4 1     3 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.16800 -0.16800 MEOP C1      1
  16     1 1     6 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.428710     1XA   0 -0.66720 -0.66720 MEOP O2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.022810    0.000000   -0.393564     1XA   0  0.15670  0.15670 MEOP H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.511273   -0.912779   -0.306445     1XA   0  0.17970  0.17970 MEOP H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.534366    0.872305   -0.393167     1XA   0  0.15680  0.15680 MEOP H5      5
   2     2 1     8 2     7 1     0 0     0 0     0 0    0.627611    1.120960    1.945930     1XA   0  0.38380  0.38380 MEOP C6      6
   2     6 1    10 1     9 2     0 0     0 0     0 0    1.998080    1.087890    2.203860     1XA   0 -0.23830 -0.23830 MEOP C7      7
   2     6 2    12 1    11 1     0 0     0 0     0 0   -0.123570    2.260940    2.231900     1XA   0 -0.23820 -0.23820 MEOP C8      8
   2     7 2    14 1    13 1     0 0     0 0     0 0    2.617920    2.204650    2.763200     1XA   0 -0.19490 -0.19490 MEOP C9      9
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.554840    0.179672    1.988450     1XA   0  0.21300  0.21300 MEOP H10    10
   2     8 1    15 1    13 2     0 0     0 0     0 0    0.503819    3.373360    2.791480     1XA   0 -0.19490 -0.19490 MEOP C11    11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.192590    2.251840    2.036270     1XA   0  0.21320  0.21320 MEOP H12    12
   2     9 1    11 2    16 1     0 0     0 0     0 0    1.874930    3.350500    3.050920     1XA   0 -0.21180 -0.21180 MEOP C13    13
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.684290    2.179910    2.973260     1XA   0  0.20460  0.20460 MEOP H14    14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.079751    4.260770    3.023420     1XA   0  0.20460  0.20460 MEOP H15    15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.360540    4.218420    3.488840     1XA   0  0.20090  0.20090 MEOP H16    16
    8    RA02A ETHANE 
   3     5 1     4 1     3 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47310 -0.47310 ETHA C1      1
   3     1 1     8 1     7 1     6 1     0 0     0 0    0.000000    0.000000    1.524400     1XA   0 -0.47310 -0.47310 ETHA C2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.019000    0.000000   -0.395101     1XA   0  0.15770  0.15770 ETHA H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.509294   -0.882558   -0.395214     1XA   0  0.15770  0.15770 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.509518    0.882379   -0.395208     1XA   0  0.15770  0.15770 ETHA H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.508913   -0.882782    1.919560     1XA   0  0.15770  0.15770 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.510093    0.882098    1.919560     1XA   0  0.15770  0.15770 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.018950    0.000661    1.919610     1XA   0  0.15770  0.15770 ETHA H8      8
    8    RA02T ETHANE, ECLIPSED
   3     5 1     4 1     3 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48730 -0.48730 ETHA C1      1
   3     1 1     8 1     7 1     6 1     0 0     0 0    0.000000    0.000000    1.537270     1XA   0 -0.48730 -0.48730 ETHA C2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.014500    0.000000   -0.403769     1XA   0  0.16240  0.16240 ETHA H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.507247   -0.878578   -0.403769     1XA   0  0.16240  0.16240 ETHA H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.507247    0.878578   -0.403769     1XA   0  0.16240  0.16240 ETHA H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.014500    0.000000    1.941040     1XA   0  0.16240  0.16240 ETHA H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.507247    0.878578    1.941040     1XA   0  0.16240  0.16240 ETHA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.507247   -0.878578    1.941040     1XA   0  0.16240  0.16240 ETHA H8      8
   14    RA04A ANTI-BUTANE
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47630 -0.47630 BUTA C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.524720     1XA   0 -0.29730 -0.29730 BUTA C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.405420    0.000000    2.117140     1XA   0 -0.29730 -0.29730 BUTA C3      3
   3     3 1    12 1    13 1    14 1     0 0     0 0    1.405420    0.002207    3.641860     1XA   0 -0.47630 -0.47630 BUTA C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.514026    0.883913   -0.389363     1XA   0  0.15520  0.15520 BUTA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.514924   -0.883383   -0.389385     1XA   0  0.15520  0.15520 BUTA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.017270   -0.000513   -0.401449     1XA   0  0.16030  0.16030 BUTA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.544964   -0.877585    1.893740     1XA   0  0.15140  0.15140 BUTA H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.544982    0.877594    1.893690     1XA   0  0.15140  0.15140 BUTA H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.950920    0.876735    1.746900     1XA   0  0.15140  0.15140 BUTA H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.949860   -0.878442    1.749380     1XA   0  0.15140  0.15140 BUTA H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.891717    0.886866    4.029950     1XA   0  0.15520  0.15520 BUTA H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.890179   -0.880428    4.032510     1XA   0  0.15520  0.15520 BUTA H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.422690    0.001894    4.043300     1XA   0  0.16030  0.16030 BUTA H14    14
   14    RA04B GAUCHE-BUTANE
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48100 -0.48100 BUTA C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.525840     1XA   0 -0.30010 -0.30010 BUTA C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.398390    0.000000    2.143030     1XA   0 -0.30010 -0.30010 BUTA C3      3
   3     3 1    12 1    13 1    14 1     0 0     0 0    2.212640   -1.250350    1.824000     1XA   0 -0.48100 -0.48100 BUTA C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.018340    0.071080   -0.392145     1XA   0  0.16060  0.16060 BUTA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.445684   -0.911710   -0.404834     1XA   0  0.15970  0.15970 BUTA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.567895    0.851732   -0.387346     1XA   0  0.15420  0.15420 BUTA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.553481   -0.873325    1.892680     1XA   0  0.15080  0.15080 BUTA H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.544827    0.881457    1.883410     1XA   0  0.15580  0.15580 BUTA H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.305270    0.098155    3.230850     1XA   0  0.15580  0.15580 BUTA H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.941600    0.889092    1.799450     1XA   0  0.15080  0.15080 BUTA H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.677150   -2.151850    2.137900     1XA   0  0.15420  0.15420 BUTA H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.417720   -1.337920    0.754414     1XA   0  0.15970  0.15970 BUTA H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.174680   -1.235000    2.343690     1XA   0  0.16060  0.16060 BUTA H14    14
   14    RA04T CIS-BUTANE, C-C-C-C = 0 DEG
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48050 -0.48050 BUTA C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.527750     1XA   0 -0.30880 -0.30880 BUTA C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.389180    0.000000    2.217790     1XA   0 -0.30880 -0.30880 BUTA C3      3
   3     3 1    12 1    13 1    14 1     0 0     0 0    2.606550    0.000000    1.294730     1XA   0 -0.48050 -0.48050 BUTA C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.027990   -0.000085   -0.373472     1XA   0  0.15970  0.15970 BUTA H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.497831   -0.883371   -0.407019     1XA   0  0.15750  0.15750 BUTA H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.497679    0.883490   -0.406947     1XA   0  0.15740  0.15740 BUTA H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.568853   -0.871810    1.867780     1XA   0  0.15730  0.15730 BUTA H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.569178    0.871472    1.867990     1XA   0  0.15740  0.15740 BUTA H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.461960   -0.871471    2.876900     1XA   0  0.15740  0.15740 BUTA H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.461930    0.871810    2.876520     1XA   0  0.15730  0.15730 BUTA H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.630150   -0.883507    0.652313     1XA   0  0.15740  0.15740 BUTA H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.630070    0.883353    0.652100     1XA   0  0.15750  0.15750 BUTA H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.525250    0.000121    1.888230     1XA   0  0.15970  0.15970 BUTA H14    14
   12    RA06A CYCLOBUTANE
   3     6 1     5 1     4 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.32280 -0.32280 CYCB C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.543430     1XA   0 -0.32280 -0.32280 CYCB C2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.542470    0.000000    1.487150     1XA   0 -0.32280 -0.32280 CYCB C3      3
   3     1 1     3 1    12 1    11 1     0 0     0 0    1.434040    0.568486    0.056332     1XA   0 -0.32280 -0.32280 CYCB C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.769130    0.576964   -0.521010     1XA   0  0.16140  0.16140 CYCB H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.001088   -1.021680   -0.391658     1XA   0  0.16140  0.16140 CYCB H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.502090   -0.820024    2.064320     1XA   0  0.16140  0.16140 CYCB H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.377869    0.949219    1.935240     1XA   0  0.16140  0.16140 CYCB H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.091060    0.576977    2.236910     1XA   0  0.16140  0.16140 CYCB H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.933990   -1.021630    1.474060     1XA   0  0.16140  0.16140 CYCB H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.421590    1.662510    0.069271     1XA   0  0.16140  0.16140 CYCB H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.156790    0.234111   -0.693178     1XA   0  0.16140  0.16140 CYCB H12    12
   12    RA06T CYCLOBUTANE, RING PLANAR
   3     6 1     5 1     4 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.32890 -0.32890 CYCB C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0    0.000000    0.000000    1.548340     1XA   0 -0.32890 -0.32890 CYCB C2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.548340    0.000000    1.548340     1XA   0 -0.32890 -0.32890 CYCB C3      3
   3     1 1     3 1    12 1    11 1     0 0     0 0    1.548340    0.000000    0.000000     1XA   0 -0.32890 -0.32890 CYCB C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.455400    0.883305   -0.455391     1XA   0  0.16440  0.16440 CYCB H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.455400   -0.883305   -0.455391     1XA   0  0.16440  0.16440 CYCB H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.455391   -0.883313    2.003730     1XA   0  0.16440  0.16440 CYCB H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.455391    0.883313    2.003730     1XA   0  0.16440  0.16440 CYCB H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.003730    0.883313    2.003730     1XA   0  0.16440  0.16440 CYCB H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.003730   -0.883313    2.003730     1XA   0  0.16440  0.16440 CYCB H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.003740    0.883305   -0.455391     1XA   0  0.16440  0.16440 CYCB H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.003740   -0.883305   -0.455391     1XA   0  0.16440  0.16440 CYCB H12    12
   15    RA07A CYCLOPENTANE, HALF-CHAIR (C2)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.32430 -0.32430 HCCY C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.545250     1XA   0 -0.32230 -0.32230 HCCY C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.480200    0.000000    1.935170     1XA   0 -0.31620 -0.31620 HCCY C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.108050   -0.893825    0.867723     1XA   0 -0.31680 -0.31680 HCCY C4      4
   3     4 1     1 1    14 1    15 1     0 0     0 0    1.428790   -0.421346   -0.423174     1XA   0 -0.32380 -0.32380 HCCY C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.242511    0.992068   -0.392369     1XA   0  0.16240  0.16240 HCCY H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.755804   -0.685578   -0.394084     1XA   0  0.16310  0.16310 HCCY H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.469245   -0.916006    1.920950     1XA   0  0.15770  0.15770 HCCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.556272    0.842122    1.967710     1XA   0  0.16420  0.16420 HCCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.655080   -0.348937    2.957770     1XA   0  0.16210  0.16210 HCCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.892460    1.013310    1.855300     1XA   0  0.15350  0.15350 HCCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.849500   -1.939970    1.071240     1XA   0  0.15410  0.15410 HCCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.199660   -0.826728    0.824686     1XA   0  0.16260  0.16260 HCCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.427680   -1.186790   -1.204830     1XA   0  0.16440  0.16440 HCCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.971920    0.441532   -0.823133     1XA   0  0.15920  0.15920 HCCY H15    15
   15    RA07T CYCLOPENTANE, RING PLANAR
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.32600 -0.32600 HCCY C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.000000    0.000000    1.543750     1XA   0 -0.32610 -0.32610 HCCY C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.468070    0.000000    2.020900     1XA   0 -0.32600 -0.32600 HCCY C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.375020    0.000000    0.772288     1XA   0 -0.32600 -0.32600 HCCY C4      4
   3     4 1     1 1    14 1    15 1     0 0     0 0    1.467950    0.000000   -0.476928     1XA   0 -0.32610 -0.32610 HCCY C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.530810    0.875136   -0.385729     1XA   0  0.16300  0.16300 HCCY H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.530810   -0.875136   -0.385729     1XA   0  0.16300  0.16300 HCCY H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.530861   -0.875275    1.929400     1XA   0  0.16300  0.16300 HCCY H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.530860    0.875275    1.929400     1XA   0  0.16300  0.16300 HCCY H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.670970   -0.874791    2.645360     1XA   0  0.16300  0.16300 HCCY H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.670970    0.874791    2.645360     1XA   0  0.16300  0.16300 HCCY H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.031150   -0.875239    0.772392     1XA   0  0.16300  0.16300 HCCY H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.031150    0.875239    0.772392     1XA   0  0.16300  0.16300 HCCY H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.670870   -0.875032   -1.101260     1XA   0  0.16300  0.16300 HCCY H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.670870    0.875032   -1.101260     1XA   0  0.16300  0.16300 HCCY H15    15
   18    RA08A CYCLOHEXANE -- CHAIR
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.30960 -0.30960 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.527680     1XA   0 -0.30960 -0.30960 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.424750    0.000000    2.078780     1XA   0 -0.30960 -0.30960 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.228470   -1.176570    1.528020     1XA   0 -0.30960 -0.30960 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.228650   -1.176490    0.000299     1XA   0 -0.30960 -0.30960 CYHE C5      5
   3     5 1     1 1    17 1    18 1     0 0     0 0    0.803839   -1.176510   -0.550816     1XA   0 -0.30960 -0.30960 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.443368    0.938447   -0.359631     1XA   0  0.14970  0.14970 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.027510   -0.028314   -0.381470     1XA   0  0.15990  0.15990 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.524670   -0.895501    1.887410     1XA   0  0.14970  0.14970 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.556437    0.864393    1.908910     1XA   0  0.15990  0.15990 CYHE H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.409720   -0.028106    3.174730     1XA   0  0.15990  0.15990 CYHE H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.920220    0.938363    1.794840     1XA   0  0.14970  0.14970 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.784810   -2.114910    1.887610     1XA   0  0.14970  0.14970 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.255990   -1.148540    1.909500     1XA   0  0.15990  0.15990 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.785070   -2.040760   -0.381151     1XA   0  0.15990  0.15990 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.753340   -0.280865   -0.359149     1XA   0  0.14970  0.14970 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.308480   -2.114940   -0.266919     1XA   0  0.14970  0.14970 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.818789   -1.148370   -1.646750     1XA   0  0.15990  0.15990 CYHE H18    18
   18    RA08B CYCLOHEXANE -- TWIST-BOAT (C2)
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.30540 -0.30540 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.538540     1XA   0 -0.32150 -0.32150 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.430280    0.000000    2.069340     1XA   0 -0.32150 -0.32150 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.137560    1.315590    1.700680     1XA   0 -0.30540 -0.30540 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    1.627900    1.882210    0.364163     1XA   0 -0.32150 -0.32150 CYHE C5      5
   3     5 1     1 1    17 1    18 1     0 0     0 0    1.216990    0.748769   -0.570542     1XA   0 -0.32140 -0.32140 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.002052   -1.031460   -0.370908     1XA   0  0.15710  0.15710 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.924244    0.461851   -0.365979     1XA   0  0.15710  0.15710 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.516081    0.891648    1.915060     1XA   0  0.15480  0.15480 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.560886   -0.861190    1.917500     1XA   0  0.16230  0.16230 CYHE H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.447820   -0.148480    3.154480     1XA   0  0.16220  0.16220 CYHE H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.968260   -0.851350    1.634840     1XA   0  0.15490  0.15490 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.982480    2.055090    2.494720     1XA   0  0.15710  0.15710 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.218940    1.146010    1.643170     1XA   0  0.15710  0.15710 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.759603    2.529880    0.536560     1XA   0  0.15480  0.15480 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.394730    2.514440   -0.096383     1XA   0  0.16230  0.16230 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.992946    1.126950   -1.573890     1XA   0  0.16230  0.16230 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.063350    0.060458   -0.684397     1XA   0  0.15490  0.15490 CYHE H18    18
   21    RA10A EQUATORIAL-METHYLCYCLOHEXANE
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.15380 -0.15380 AXMC C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.528730     1XA   0 -0.30270 -0.30270 AXMC C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.416210    0.000000    2.100660     1XA   0 -0.31060 -0.31060 AXMC C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.224960   -1.179450    1.565890     1XA   0 -0.30940 -0.30940 AXMC C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.239910   -1.183050    0.039157     1XA   0 -0.31060 -0.31060 AXMC C5      5
   3     5 1     1 1    17 1    18 1     0 0     0 0    0.820435   -1.178450   -0.524601     1XA   0 -0.30270 -0.30270 AXMC C6      6
   3     1 1    19 1    20 1    21 1     0 0     0 0   -1.418160   -0.015646   -0.557634     1XA   0 -0.46990 -0.46990 AXMC C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.493472    0.925806   -0.334187     1XA   0  0.14970  0.14970 AXMC H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.533143   -0.895763    1.879430     1XA   0  0.14710  0.14710 AXMC H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.562879    0.865200    1.901740     1XA   0  0.15810  0.15810 AXMC H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.383700   -0.024097    3.196420     1XA   0  0.16030  0.16030 AXMC H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.917600    0.936703    1.821960     1XA   0  0.15030  0.15030 AXMC H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.776250   -2.115940    1.924020     1XA   0  0.14990  0.14990 AXMC H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.248380   -1.150630    1.958320     1XA   0  0.16020  0.16020 AXMC H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.795100   -2.051120   -0.335770     1XA   0  0.16030  0.16030 AXMC H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.772630   -0.291407   -0.318142     1XA   0  0.15030  0.15030 AXMC H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.313966   -2.112490   -0.240492     1XA   0  0.14710  0.14710 AXMC H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.844879   -1.156980   -1.621630     1XA   0  0.15810  0.15810 AXMC H18    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.941680   -0.925437   -0.244570     1XA   0  0.15260  0.15260 AXMC H19    19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.994340    0.843721   -0.200097     1XA   0  0.15770  0.15770 AXMC H20    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.414230    0.010323   -1.652000     1XA   0  0.15770  0.15770 AXMC H21    21
   21    RA10B AXIAL-METHYLCYCLOHEXANE 
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.15700 -0.15700 AXMC C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.533520     1XA   0 -0.30860 -0.30860 AXMC C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.410790    0.000000    2.122170     1XA   0 -0.31440 -0.31440 AXMC C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.226030   -1.175200    1.586430     1XA   0 -0.30870 -0.30870 AXMC C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.263060   -1.170210    0.059568     1XA   0 -0.31440 -0.31440 AXMC C5      5
   3     5 1     1 1    17 1    18 1     0 0     0 0    0.849059   -1.165890   -0.521171     1XA   0 -0.30860 -0.30860 AXMC C6      6
   3     1 1    19 1    20 1    21 1     0 0     0 0    0.450005    1.342090   -0.575656     1XA   0 -0.47840 -0.47840 AXMC C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.033960   -0.163408   -0.334528     1XA   0  0.15840  0.15840 AXMC H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.524510   -0.898754    1.886290     1XA   0  0.15270  0.15270 AXMC H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.569964    0.860636    1.906100     1XA   0  0.15750  0.15750 AXMC H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.356050   -0.043870    3.216430     1XA   0  0.16040  0.16040 AXMC H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.922030    0.939154    1.877350     1XA   0  0.15390  0.15390 AXMC H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.769610   -2.113620    1.930190     1XA   0  0.14900  0.14900 AXMC H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.243600   -1.152840    1.994430     1XA   0  0.15960  0.15960 AXMC H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.812740   -2.044380   -0.309362     1XA   0  0.16040  0.16040 AXMC H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.816790   -0.289465   -0.288197     1XA   0  0.15390  0.15390 AXMC H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.357495   -2.109970   -0.248318     1XA   0  0.15270  0.15270 AXMC H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.885891   -1.138590   -1.617640     1XA   0  0.15750  0.15750 AXMC H18    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.475230    1.592440   -0.292909     1XA   0  0.15840  0.15840 AXMC H19    19
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.402104    1.328180   -1.669310     1XA   0  0.15780  0.15780 AXMC H20    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.197989    2.150230   -0.221345     1XA   0  0.15780  0.15780 AXMC H21    21
   20    RA12A 2,3-DIMETHYLBUTANE 
   3     9 1     8 1     7 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48290 -0.48290 DIME C1      1
   3     1 1    10 1     6 1     3 1     0 0     0 0    0.000000    0.000000    1.528110     1XA   0 -0.14410 -0.14410 DIME C2      2
   3     2 1    11 1     5 1     4 1     0 0     0 0    1.411350    0.000000    2.146340     1XA   0 -0.14410 -0.14410 DIME C3      3
   3     3 1    14 1    13 1    12 1     0 0     0 0    2.153540   -1.307610    1.873310     1XA   0 -0.47620 -0.47620 DIME C4      4
   3     3 1    17 1    16 1    15 1     0 0     0 0    2.268620    1.190160    1.717700     1XA   0 -0.48290 -0.48290 DIME C5      5
   3     2 1    20 1    19 1    18 1     0 0     0 0   -0.852777    1.154060    2.053590     1XA   0 -0.47620 -0.47620 DIME C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.022640   -0.097721   -0.377097     1XA   0  0.15910  0.15910 DIME H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.406594    0.935670   -0.394717     1XA   0  0.15730  0.15730 DIME H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.584384   -0.825978   -0.413574     1XA   0  0.16210  0.16210 DIME H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.477762   -0.933358    1.858950     1XA   0  0.15300  0.15300 DIME H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.267680    0.070384    3.234130     1XA   0  0.15300  0.15300 DIME H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.392660   -1.416290    0.811482     1XA   0  0.15540  0.15540 DIME H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.097020   -1.338900    2.427040     1XA   0  0.15900  0.15900 DIME H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.556120   -2.173190    2.176650     1XA   0  0.15730  0.15730 DIME H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.503040    1.143630    0.650231     1XA   0  0.15730  0.15730 DIME H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.777840    2.146360    1.916720     1XA   0  0.16210  0.16210 DIME H16    16
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.217920    1.186610    2.262070     1XA   0  0.15910  0.15910 DIME H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.474744    2.119820    1.705900     1XA   0  0.15540  0.15540 DIME H18    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.885780    1.060990    1.704310     1XA   0  0.15900  0.15900 DIME H19    19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.867400    1.169750    3.147980     1XA   0  0.15730  0.15730 DIME H20    20
   20    RA12B 2,3-DIMETHYLBUTANE, H-C2-C3-H ANTI
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48000 -0.48000 DIME C1      1
   3     1 1     3 1     6 1    10 1     0 0     0 0    0.000000    0.000000    1.528860     1XA   0 -0.13890 -0.13890 DIME C2      2
   3     2 1     4 1     5 1    11 1     0 0     0 0    1.425590    0.000000    2.106730     1XA   0 -0.13900 -0.13900 DIME C3      3
   3     3 1    12 1    13 1    14 1     0 0     0 0    1.425800    0.009480    3.636410     1XA   0 -0.48030 -0.48030 DIME C4      4
   3     3 1    15 1    16 1    17 1     0 0     0 0    2.248200   -1.188900    1.609870     1XA   0 -0.48000 -0.48000 DIME C5      5
   3     2 1    18 1    19 1    20 1     0 0     0 0   -0.825006    1.184410    2.032670     1XA   0 -0.48020 -0.48020 DIME C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.023040    0.063048   -0.383494     1XA   0  0.15870  0.15870 DIME H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.552779    0.865844   -0.381864     1XA   0  0.15210  0.15210 DIME H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.452150   -0.901845   -0.417697     1XA   0  0.16450  0.16450 DIME H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.488151   -0.925858    1.870240     1XA   0  0.14840  0.14840 DIME H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.915470    0.923123    1.760290     1XA   0  0.14840  0.14840 DIME H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.867076   -0.850171    4.023620     1XA   0  0.15210  0.15210 DIME H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.448410   -0.058153    4.020310     1XA   0  0.15860  0.15860 DIME H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.980007    0.917218    4.048190     1XA   0  0.16460  0.16460 DIME H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.748230   -2.131020    1.861760     1XA   0  0.15210  0.15210 DIME H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.404120   -1.166200    0.529439     1XA   0  0.16450  0.16450 DIME H16    16
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.234150   -1.198260    2.084630     1XA   0  0.15870  0.15870 DIME H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.324991    2.128860    1.789670     1XA   0  0.15210  0.15210 DIME H18    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.809610    1.196670    1.555170     1XA   0  0.15870  0.15870 DIME H19    19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.984204    1.153050    3.112420     1XA   0  0.16460  0.16460 DIME H20    20
   24    RA14A Cyclooctane, "crown" conformation (D4d)
   3    10 1     9 1     8 1     2 1     0 0     0 0   -2.654610   -1.359560   -0.287779     1XA   0 -0.30680 -0.30680 C8   C1      1
   3     1 1    12 1    11 1     3 1     0 0     0 0   -2.593270    0.061186    0.282096     1XA   0 -0.30690 -0.30690 C8   C2      2
   3     2 1    14 1    13 1     4 1     0 0     0 0   -1.543700    1.021200   -0.287088     1XA   0 -0.30690 -0.30690 C8   C3      3
   3     3 1    16 1    15 1     5 1     0 0     0 0   -0.124554    0.959823    0.286892     1XA   0 -0.30690 -0.30690 C8   C4      4
   3     4 1    18 1    17 1     6 1     0 0     0 0    0.837734   -0.088261   -0.281068     1XA   0 -0.30680 -0.30680 C8   C5      5
   3     5 1    20 1    19 1     7 1     0 0     0 0    0.774152   -1.508880    0.288879     1XA   0 -0.30690 -0.30690 C8   C6      6
   3     6 1    22 1    21 1     8 1     0 0     0 0   -0.273174   -2.469020   -0.284204     1XA   0 -0.30690 -0.30690 C8   C7      7
   3     1 1     7 1    24 1    23 1     0 0     0 0   -1.694560   -2.407520    0.284191     1XA   0 -0.30690 -0.30690 C8   C8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.671890   -1.729740   -0.107271     1XA   0  0.15600  0.15600 C8   H1      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.543120   -1.319900   -1.380580     1XA   0  0.15080  0.15080 C8   H2     10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -3.573830    0.518714    0.098719     1XA   0  0.15600  0.15600 C8   H3     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.488790    0.012116    1.375210     1XA   0  0.15080  0.15080 C8   H4     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.500970    0.909658   -1.379770     1XA   0  0.15080  0.15080 C8   H5     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.914360    2.038490   -0.107686     1XA   0  0.15600  0.15600 C8   H6     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.333038    1.940890    0.106374     1XA   0  0.15600  0.15600 C8   H7     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.176782    0.853638    1.379690     1XA   0  0.15080  0.15080 C8   H8     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.730536   -0.128165   -1.374290     1XA   0  0.15080  0.15080 C8   H9     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.854300    0.281954   -0.096650     1XA   0  0.15600  0.15600 C8   H10    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.755430   -1.966450    0.109454     1XA   0  0.15600  0.15600 C8   H11    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.665391   -1.459570    1.381560     1XA   0  0.15080  0.15080 C8   H12    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.311611   -2.357730   -1.377070     1XA   0  0.15080  0.15080 C8   H13    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.096777   -3.486280   -0.103123     1XA   0  0.15600  0.15600 C8   H14    22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.151440   -3.388630    0.102102     1XA   0  0.15600  0.15600 C8   H15    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.646620   -2.301090    1.377160     1XA   0  0.15080  0.15080 C8   H16    24
   24    RA14B Cyclooctane, "Boat-chair" (Cs)
   3    10 1     9 1     8 1     2 1     0 0     0 0   -2.727280   -1.322870    0.005085     1XA   0 -0.30180 -0.30180 C8   C1      1
   3     1 1    12 1    11 1     3 1     0 0     0 0   -2.315780   -0.038354   -0.713108     1XA   0 -0.31860 -0.31860 C8   C2      2
   3     2 1    14 1    13 1     4 1     0 0     0 0   -1.626310    1.036940    0.125630     1XA   0 -0.30180 -0.30180 C8   C3      3
   3     3 1    16 1    15 1     5 1     0 0     0 0   -0.251573    0.687105    0.713079     1XA   0 -0.31870 -0.31870 C8   C4      4
   3     4 1    18 1    17 1     6 1     0 0     0 0    0.712494   -0.015623   -0.259632     1XA   0 -0.31580 -0.31580 C8   C5      5
   3     5 1    20 1    19 1     7 1     0 0     0 0    0.827098   -1.536270   -0.094497     1XA   0 -0.30370 -0.30370 C8   C6      6
   3     6 1    22 1    21 1     8 1     0 0     0 0   -0.402957   -2.406460   -0.381763     1XA   0 -0.31580 -0.31580 C8   C7      7
   3     1 1     7 1    24 1    23 1     0 0     0 0   -1.598430   -2.199730    0.565611     1XA   0 -0.31870 -0.31870 C8   C8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.426090   -1.075890    0.815842     1XA   0  0.15180  0.15180 C8   H1      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.298260   -1.928070   -0.711754     1XA   0  0.15330  0.15330 C8   H2     10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -3.222840    0.406780   -1.142730     1XA   0  0.15780  0.15780 C8   H3     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.683130   -0.289655   -1.571790     1XA   0  0.15590  0.15590 C8   H4     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.296340    1.345610    0.939539     1XA   0  0.15180  0.15180 C8   H5     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.502810    1.920270   -0.515169     1XA   0  0.15330  0.15330 C8   H6     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.364369    0.077875    1.615330     1XA   0  0.15840  0.15840 C8   H7     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.201770    1.626300    1.053290     1XA   0  0.16040  0.16040 C8   H8     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.448602    0.228787   -1.296790     1XA   0  0.15600  0.15600 C8   H9     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.720290    0.391184   -0.110674     1XA   0  0.15970  0.15970 C8   H10    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.154630   -1.741640    0.934377     1XA   0  0.14870  0.14870 C8   H11    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.642070   -1.883330   -0.743771     1XA   0  0.15350  0.15350 C8   H12    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.071584   -3.449500   -0.306867     1XA   0  0.15970  0.15970 C8   H13    21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.719082   -2.274010   -1.424640     1XA   0  0.15600  0.15600 C8   H14    22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.038280   -3.174980    0.808024     1XA   0  0.16040  0.16040 C8   H15    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.240380   -1.799740    1.519420     1XA   0  0.15840  0.15840 C8   H16    24
   24    RA14C Cyclooctane, "Twist-boat-chair" (C2)
   3    10 1     9 1     8 1     2 1     0 0     0 0   -2.760380   -1.414560   -0.193939     1XA   0 -0.30210 -0.30210 C8   C1      1
   3     1 1    12 1    11 1     3 1     0 0     0 0   -2.544190   -0.044748    0.460583     1XA   0 -0.31620 -0.31620 C8   C2      2
   3     2 1    14 1    13 1     4 1     0 0     0 0   -1.564220    0.912187   -0.235114     1XA   0 -0.31230 -0.31230 C8   C3      3
   3     3 1    16 1    15 1     5 1     0 0     0 0   -0.082552    0.846066    0.186158     1XA   0 -0.31230 -0.31230 C8   C4      4
   3     4 1    18 1    17 1     6 1     0 0     0 0    0.801369   -0.214042   -0.488313     1XA   0 -0.31620 -0.31620 C8   C5      5
   3     5 1    20 1    19 1     7 1     0 0     0 0    0.887091   -1.584150    0.195038     1XA   0 -0.30210 -0.30210 C8   C6      6
   3     6 1    22 1    21 1     8 1     0 0     0 0   -0.448627   -2.231330    0.572667     1XA   0 -0.32140 -0.32140 C8   C7      7
   3     1 1     7 1    24 1    23 1     0 0     0 0   -1.492570   -2.193500   -0.556566     1XA   0 -0.32140 -0.32140 C8   C8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.361440   -1.279880   -1.102850     1XA   0  0.15170  0.15170 C8   H1      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.372480   -2.020060    0.487797     1XA   0  0.15260  0.15260 C8   H2     10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -3.527030    0.440678    0.512276     1XA   0  0.15930  0.15930 C8   H3     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.230340   -0.167563    1.504290     1XA   0  0.15510  0.15510 C8   H4     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.904270    1.932960   -0.020892     1XA   0  0.15860  0.15860 C8   H5     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.636800    0.799457   -1.325990     1XA   0  0.15310  0.15310 C8   H6     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.352733    1.825190   -0.049110     1XA   0  0.15860  0.15860 C8   H7     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.019921    0.749880    1.279240     1XA   0  0.15310  0.15310 C8   H8     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.476228   -0.328366   -1.529530     1XA   0  0.15510  0.15510 C8   H9     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.825830    0.174614   -0.549199     1XA   0  0.15930  0.15930 C8   H10    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.499130   -1.488140    1.101520     1XA   0  0.15170  0.15170 C8   H11    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.438210   -2.259250   -0.473224     1XA   0  0.15260  0.15260 C8   H12    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.845442   -1.730550    1.461480     1XA   0  0.15960  0.15960 C8   H13    21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.256731   -3.265120    0.882965     1XA   0  0.16190  0.16190 C8   H14    22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.782130   -3.210660   -0.845288     1XA   0  0.16190  0.16190 C8   H15    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.050860   -1.751450   -1.455290     1XA   0  0.15960  0.15960 C8   H16    24
   24    RA14D Cyclooctane (S4)
   3    10 1     9 1     8 1     2 1     0 0     0 0   -2.339350   -1.270120   -0.742585     1XA   0 -0.32030 -0.32030 C8   C1      1
   3     1 1    12 1    11 1     3 1     0 0     0 0   -2.516360    0.159367   -0.198416     1XA   0 -0.30360 -0.30360 C8   C2      2
   3     2 1    14 1    13 1     4 1     0 0     0 0   -1.453230    0.696634    0.766734     1XA   0 -0.32030 -0.32030 C8   C3      3
   3     3 1    16 1    15 1     5 1     0 0     0 0   -0.026170    0.882162    0.219024     1XA   0 -0.30360 -0.30360 C8   C4      4
   3     4 1    18 1    17 1     6 1     0 0     0 0    0.506656   -0.165629   -0.765182     1XA   0 -0.32030 -0.32030 C8   C5      5
   3     5 1    20 1    19 1     7 1     0 0     0 0    0.694494   -1.601160   -0.240897     1XA   0 -0.30360 -0.30360 C8   C6      6
   3     6 1    22 1    21 1     8 1     0 0     0 0   -0.348931   -2.149410    0.739466     1XA   0 -0.32030 -0.32030 C8   C7      7
   3     1 1     7 1    24 1    23 1     0 0     0 0   -1.786810   -2.328910    0.218723     1XA   0 -0.30360 -0.30360 C8   C8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.325750   -1.616420   -1.078950     1XA   0  0.15820  0.15820 C8   H1      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.720720   -1.265750   -1.642990     1XA   0  0.15850  0.15850 C8   H2     10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.619980    0.846613   -1.049340     1XA   0  0.15250  0.15250 C8   H3     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -3.474640    0.202238    0.335855     1XA   0  0.15470  0.15470 C8   H4     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.797910    1.677620    1.120170     1XA   0  0.15820  0.15820 C8   H5     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.444880    0.063872    1.657240     1XA   0  0.15850  0.15850 C8   H6     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.014408    1.848750   -0.300243     1XA   0  0.15470  0.15470 C8   H7     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.664894    0.972309    1.068380     1XA   0  0.15250  0.15250 C8   H8     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.130090   -0.159901   -1.652860     1XA   0  0.15850  0.15850 C8   H9     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.486080    0.184564   -1.117530     1XA   0  0.15820  0.15820 C8   H10    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.780763   -2.278730   -1.101450     1XA   0  0.15250  0.15250 C8   H11    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.663400   -1.649950    0.273327     1XA   0  0.15470  0.15470 C8   H12    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.002736   -3.134280    1.074750     1XA   0  0.15820  0.15820 C8   H13    21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.339161   -1.526740    1.637040     1XA   0  0.15850  0.15850 C8   H14    22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.838010   -3.289570   -0.310504     1XA   0  0.15470  0.15470 C8   H15    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.460530   -2.428720    1.080840     1XA   0  0.15250  0.15250 C8   H16    24
   15    RA15A METHYLCYCLOBUTANE - EQUATORIAL
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.32040 -0.32040 RA15 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.544720     1XA   0 -0.14680 -0.14680 RA15 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.318690    0.000000    2.289310     1XA   0 -0.47140 -0.47140 RA15 C3      3
   3     2 1     5 1    12 1    13 1     0 0     0 0   -0.836791   -1.296870    1.481150     1XA   0 -0.32050 -0.32050 RA15 C4      4
   3     1 1     4 1    14 1    15 1     0 0     0 0   -1.254350   -0.896272    0.051198     1XA   0 -0.32740 -0.32740 RA15 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.863813   -0.555885   -0.381581     1XA   0  0.15710  0.15710 RA15 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.059850    0.959754   -0.521964     1XA   0  0.16070  0.16070 RA15 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.637968    0.818706    1.901150     1XA   0  0.16030  0.16030 RA15 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.859880    0.939784    2.138830     1XA   0  0.15770  0.15770 RA15 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.167510   -0.133757    3.365410     1XA   0  0.15770  0.15770 RA15 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.955760   -0.816551    1.934240     1XA   0  0.15150  0.15150 RA15 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.616400   -1.452350    2.232940     1XA   0  0.16070  0.16070 RA15 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.180481   -2.174260    1.466770     1XA   0  0.15710  0.15710 RA15 H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.359910   -1.684870   -0.698907     1XA   0  0.16190  0.16190 RA15 H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.168720   -0.295714    0.060477     1XA   0  0.16170  0.16170 RA15 H15    15
   15    RA15B METHYLCYCLOBUTANE - AXIAL
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.32210 -0.32210 RA15 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.547920     1XA   0 -0.15860 -0.15860 RA15 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.395740    0.000000    2.149190     1XA   0 -0.47330 -0.47330 RA15 C3      3
   3     2 1     5 1    12 1    13 1     0 0     0 0   -0.642734    1.407280    1.491460     1XA   0 -0.32210 -0.32210 RA15 C4      4
   3     1 1     4 1    14 1    15 1     0 0     0 0   -0.145821    1.537120    0.035328     1XA   0 -0.32870 -0.32870 RA15 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.898484   -0.477623   -0.402818     1XA   0  0.16350  0.16350 RA15 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.875958   -0.423590   -0.502244     1XA   0  0.15910  0.15910 RA15 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.606118   -0.779863    2.022500     1XA   0  0.16020  0.16020 RA15 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.358440    0.193712    3.225910     1XA   0  0.15860  0.15860 RA15 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.888870   -0.964942    1.994240     1XA   0  0.15860  0.15860 RA15 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.021350    0.772965    1.691480     1XA   0  0.15510  0.15510 RA15 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.297870    2.146700    2.221800     1XA   0  0.15910  0.15910 RA15 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.734850    1.353510    1.537870     1XA   0  0.16350  0.16350 RA15 H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.817168    2.001590   -0.692022     1XA   0  0.16280  0.16280 RA15 H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.823001    2.040360   -0.021786     1XA   0  0.16410  0.16410 RA15 H15    15
   15    RA15J METHYLCYCLOBUTANE - RING PLANAR
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.33220 -0.33220 RA15 C1      1
   3     1 1     3 1     4 1     8 1     0 0     0 0    0.000000    0.000000    1.550580     1XA   0 -0.14750 -0.14750 RA15 C2      2
   3     2 1     9 1    10 1    11 1     0 0     0 0    1.368130    0.000000    2.206060     1XA   0 -0.47010 -0.47010 RA15 C3      3
   3     2 1     5 1    12 1    13 1     0 0     0 0   -0.739640   -1.362770    1.543750     1XA   0 -0.33220 -0.33220 RA15 C4      4
   3     1 1     4 1    14 1    15 1     0 0     0 0   -0.738139   -1.360000   -0.003658     1XA   0 -0.32910 -0.32910 RA15 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.001430   -0.023323   -0.442037     1XA   0  0.16220  0.16220 RA15 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.551097    0.824413   -0.461085     1XA   0  0.16460  0.16460 RA15 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.608398    0.807865    1.972250     1XA   0  0.16330  0.16330 RA15 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.889200    0.947811    2.036310     1XA   0  0.15710  0.15710 RA15 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.290010   -0.156519    3.286830     1XA   0  0.15710  0.15710 RA15 H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.988330   -0.803118    1.794010     1XA   0  0.15070  0.15070 RA15 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.731890   -1.351180    2.003390     1XA   0  0.16460  0.16460 RA15 H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.168098   -2.178170    1.999000     1XA   0  0.16220  0.16220 RA15 H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.182851   -2.181850   -0.463107     1XA   0  0.16460  0.16460 RA15 H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.732440   -1.333880   -0.456993     1XA   0  0.16490  0.16490 RA15 H15    15
   27    RA16A Cyclononane, [144] (C2)
   3     2 1     9 1    10 1    11 1     0 0     0 0   -0.369541   -2.470320   -0.279025     1XA   0 -0.30590 -0.30590 C9_D C1      1
   3     1 1     3 1    12 1    13 1     0 0     0 0   -1.522490   -1.528940   -0.657610     1XA   0 -0.31740 -0.31740 C9_D C2      2
   3     2 1     4 1    14 1    15 1     0 0     0 0   -2.024110   -0.560735    0.441917     1XA   0 -0.31740 -0.31740 C9_D C3      3
   3     3 1     5 1    16 1    17 1     0 0     0 0   -1.930960    0.941791    0.137685     1XA   0 -0.30590 -0.30590 C9_D C4      4
   3     4 1     6 1    18 1    19 1     0 0     0 0   -0.574566    1.609650    0.388564     1XA   0 -0.31570 -0.31570 C9_D C5      5
   3     5 1     7 1    20 1    21 1     0 0     0 0    0.564421    1.230510   -0.580595     1XA   0 -0.31670 -0.31670 C9_D C6      6
   3     6 1     8 1    22 1    23 1     0 0     0 0    1.745870    0.539928    0.102125     1XA   0 -0.31150 -0.31150 C9_D C7      7
   3     7 1     9 1    24 1    25 1     0 0     0 0    1.416660   -0.830948    0.694714     1XA   0 -0.31670 -0.31670 C9_D C8      8
   3     1 1     8 1    26 1    27 1     0 0     0 0    1.046260   -1.889800   -0.364499     1XA   0 -0.31570 -0.31570 C9_D C9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.541978   -2.868460    0.730285     1XA   0  0.15130  0.15130 C9_D H1     10
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.408837   -3.335560   -0.953722     1XA   0  0.15310  0.15310 C9_D H2     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.367170   -2.158820   -0.961011     1XA   0  0.16100  0.16100 C9_D H3     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.244670   -0.970744   -1.559490     1XA   0  0.15700  0.15700 C9_D H4     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -3.080090   -0.786765    0.631911     1XA   0  0.16100  0.16100 C9_D H5     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.513800   -0.764024    1.390820     1XA   0  0.15700  0.15700 C9_D H6     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.241820    1.122300   -0.900459     1XA   0  0.15130  0.15130 C9_D H7     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.669530    1.456740    0.765973     1XA   0  0.15310  0.15310 C9_D H8     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.270334    1.394930    1.421800     1XA   0  0.15530  0.15530 C9_D H9     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.727479    2.694980    0.349678     1XA   0  0.15950  0.15950 C9_D H10    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.182998    0.593905   -1.385070     1XA   0  0.16100  0.16100 C9_D H11    20
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.936407    2.135220   -1.075970     1XA   0  0.16090  0.16090 C9_D H12    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.565810    0.421546   -0.618935     1XA   0  0.15230  0.15230 C9_D H13    22
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.125600    1.198550    0.894763     1XA   0  0.15230  0.15230 C9_D H14    23
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.610867   -0.728974    1.428350     1XA   0  0.16100  0.16100 C9_D H15    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.287830   -1.175830    1.264260     1XA   0  0.16090  0.16090 C9_D H16    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.188310   -1.474120   -1.371110     1XA   0  0.15530  0.15530 C9_D H17    26
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.752100   -2.726140   -0.292616     1XA   0  0.15950  0.15950 C9_D H18    27
   27    RA16B Cyclononane, [333] (D3) 
   3     2 1     9 1    10 1    11 1     0 0     0 0   -0.403747   -2.501120   -0.092337     1XA   0 -0.30630 -0.30630 C9_D C1      1
   3     1 1     3 1    12 1    13 1     0 0     0 0   -1.512280   -1.592220    0.456245     1XA   0 -0.31910 -0.31910 C9_D C2      2
   3     2 1     4 1    14 1    15 1     0 0     0 0   -2.005880   -0.518436   -0.533214     1XA   0 -0.31910 -0.31910 C9_D C3      3
   3     3 1     5 1    16 1    17 1     0 0     0 0   -1.979650    0.914031    0.017458     1XA   0 -0.30630 -0.30630 C9_D C4      4
   3     4 1     6 1    18 1    19 1     0 0     0 0   -0.617450    1.403390    0.528166     1XA   0 -0.31910 -0.31910 C9_D C5      5
   3     5 1     7 1    20 1    21 1     0 0     0 0    0.519136    1.326370   -0.510063     1XA   0 -0.31910 -0.31910 C9_D C6      6
   3     6 1     8 1    22 1    23 1     0 0     0 0    1.767230    0.571663   -0.031983     1XA   0 -0.30630 -0.30630 C9_D C7      7
   3     7 1     9 1    24 1    25 1     0 0     0 0    1.530000   -0.868358    0.443357     1XA   0 -0.31910 -0.31910 C9_D C8      8
   3     1 1     8 1    26 1    27 1     0 0     0 0    0.854139   -1.781610   -0.598215     1XA   0 -0.31910 -0.31910 C9_D C9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.113946   -3.210830    0.694159     1XA   0  0.15210  0.15210 C9_D H1     10
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.813981   -3.104470   -0.913268     1XA   0  0.15210  0.15210 C9_D H2     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.351210   -2.229010    0.761199     1XA   0  0.16180  0.16180 C9_D H3     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.164340   -1.117250    1.379180     1XA   0  0.15830  0.15830 C9_D H4     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.415930   -0.560669   -1.454430     1XA   0  0.15830  0.15830 C9_D H5     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -3.033880   -0.743017   -0.841605     1XA   0  0.16180  0.16180 C9_D H6     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.329140    1.596200   -0.769150     1XA   0  0.15210  0.15210 C9_D H7     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.707410    0.992326    0.836290     1XA   0  0.15210  0.15210 C9_D H8     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.737012    2.438070    0.870898     1XA   0  0.16180  0.16180 C9_D H9     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.343861    0.836008    1.423540     1XA   0  0.15830  0.15830 C9_D H10    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.151236    0.865501   -1.432400     1XA   0  0.15830  0.15830 C9_D H11    20
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.826429    2.338470   -0.799114     1XA   0  0.16180  0.16180 C9_D H12    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.500990    0.558811   -0.849099     1XA   0  0.15210  0.15210 C9_D H13    22
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.231150    1.137110    0.787344     1XA   0  0.15210  0.15210 C9_D H14    23
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.498560   -1.291800    0.734754     1XA   0  0.16180  0.16180 C9_D H15    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.937806   -0.850466    1.363930     1XA   0  0.15830  0.15830 C9_D H16    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.602742   -1.203990   -1.493550     1XA   0  0.15830  0.15830 C9_D H17    26
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.564780   -2.543570   -0.939858     1XA   0  0.16180  0.16180 C9_D H18    27
   27    RA16C Cyclononane, [225] (C2)
   3     2 1     9 1    10 1    11 1     0 0     0 0   -0.456843   -2.091330    0.679544     1XA   0 -0.31380 -0.31380 C9_D C1      1
   3     1 1     3 1    12 1    13 1     0 0     0 0   -1.764520   -1.716890   -0.031670     1XA   0 -0.30370 -0.30370 C9_D C2      2
   3     2 1     4 1    14 1    15 1     0 0     0 0   -1.840250   -0.386696   -0.784214     1XA   0 -0.31410 -0.31410 C9_D C3      3
   3     3 1     5 1    16 1    17 1     0 0     0 0   -1.823520    0.887448    0.065269     1XA   0 -0.30230 -0.30230 C9_D C4      4
   3     4 1     6 1    18 1    19 1     0 0     0 0   -0.551745    1.227320    0.847847     1XA   0 -0.31410 -0.31410 C9_D C5      5
   3     5 1     7 1    20 1    21 1     0 0     0 0    0.690228    1.576590    0.025056     1XA   0 -0.30370 -0.30370 C9_D C6      6
   3     6 1     8 1    22 1    23 1     0 0     0 0    1.371640    0.470310   -0.792176     1XA   0 -0.31380 -0.31380 C9_D C7      7
   3     7 1     9 1    24 1    25 1     0 0     0 0    1.744720   -0.812749   -0.025751     1XA   0 -0.31500 -0.31500 C9_D C8      8
   3     1 1     8 1    26 1    27 1     0 0     0 0    0.823725   -2.039270   -0.175015     1XA   0 -0.31500 -0.31500 C9_D C9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.588928   -3.120950    1.036040     1XA   0  0.15870  0.15870 C9_D H1     10
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.317903   -1.494590    1.585520     1XA   0  0.15860  0.15860 C9_D H2     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.979820   -2.513850   -0.756586     1XA   0  0.15250  0.15250 C9_D H3     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.581750   -1.751990    0.702390     1XA   0  0.15090  0.15090 C9_D H4     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.787900   -0.388112   -1.339700     1XA   0  0.15630  0.15630 C9_D H5     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.059640   -0.350334   -1.547390     1XA   0  0.15670  0.15670 C9_D H6     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.657620    0.827329    0.778595     1XA   0  0.15140  0.15140 C9_D H7     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.052200    1.738720   -0.591401     1XA   0  0.15140  0.15140 C9_D H8     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.312157    0.431516    1.556640     1XA   0  0.15670  0.15670 C9_D H9     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.781982    2.105580    1.466120     1XA   0  0.15630  0.15630 C9_D H10    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.441010    2.405570   -0.652165     1XA   0  0.15090  0.15090 C9_D H11    20
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.440680    1.975190    0.721440     1XA   0  0.15250  0.15250 C9_D H12    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.294190    0.911488   -1.190810     1XA   0  0.15870  0.15870 C9_D H13    22
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.778531    0.211662   -1.673940     1XA   0  0.15860  0.15860 C9_D H14    23
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.871600   -0.586874    1.042270     1XA   0  0.15430  0.15430 C9_D H15    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.735130   -1.127700   -0.376743     1XA   0  0.15840  0.15840 C9_D H16    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.430710   -2.913440    0.090840     1XA   0  0.15840  0.15840 C9_D H17    26
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.570720   -2.171250   -1.236320     1XA   0  0.15430  0.15430 C9_D H18    27
   27    RA16D Cyclononane, [234] (C1) 
   3     2 1     9 1    10 1    11 1     0 0     0 0   -0.485499   -2.414450   -0.176879     1XA   0 -0.32060 -0.32060 C9_D C1      1
   3     1 1     3 1    12 1    13 1     0 0     0 0   -1.736350   -1.907180    0.566555     1XA   0 -0.30090 -0.30090 C9_D C2      2
   3     2 1     4 1    14 1    15 1     0 0     0 0   -1.832920   -0.390743    0.772791     1XA   0 -0.32260 -0.32260 C9_D C3      3
   3     3 1     5 1    16 1    17 1     0 0     0 0   -1.598690    0.453588   -0.491686     1XA   0 -0.31740 -0.31740 C9_D C4      4
   3     4 1     6 1    18 1    19 1     0 0     0 0   -0.688202    1.674610   -0.275149     1XA   0 -0.30550 -0.30550 C9_D C5      5
   3     5 1     7 1    20 1    21 1     0 0     0 0    0.674475    1.432190    0.388266     1XA   0 -0.31640 -0.31640 C9_D C6      6
   3     6 1     8 1    22 1    23 1     0 0     0 0    1.734990    0.660027   -0.405068     1XA   0 -0.29990 -0.29990 C9_D C7      7
   3     7 1     9 1    24 1    25 1     0 0     0 0    1.378430   -0.752890   -0.884376     1XA   0 -0.31890 -0.31890 C9_D C8      8
   3     1 1     8 1    26 1    27 1     0 0     0 0    0.851001   -1.732130    0.192965     1XA   0 -0.32530 -0.32530 C9_D C9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.416407   -3.493080    0.008553     1XA   0  0.16030  0.16030 C9_D H1     10
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.640256   -2.319860   -1.257850     1XA   0  0.15630  0.15630 C9_D H2     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.621830   -2.263220    0.023693     1XA   0  0.15240  0.15240 C9_D H3     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.778350   -2.382380    1.555290     1XA   0  0.15210  0.15210 C9_D H4     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.117040   -0.106207    1.548120     1XA   0  0.15780  0.15780 C9_D H5     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.817920   -0.161546    1.197290     1XA   0  0.16090  0.16090 C9_D H6     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.189790   -0.171411   -1.286520     1XA   0  0.16170  0.16170 C9_D H7     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.559950    0.815386   -0.877108     1XA   0  0.16050  0.16050 C9_D H8     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.530329    2.174320   -1.240820     1XA   0  0.15200  0.15200 C9_D H9     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.231150    2.395080    0.351643     1XA   0  0.15330  0.15330 C9_D H10    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.102840    2.416830    0.617816     1XA   0  0.15810  0.15810 C9_D H11    20
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.531284    0.955577    1.363500     1XA   0  0.15460  0.15460 C9_D H12    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.634690    0.602663    0.222600     1XA   0  0.15210  0.15210 C9_D H13    22
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.019840    1.253930   -1.284340     1XA   0  0.15090  0.15090 C9_D H14    23
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.655325   -0.677553   -1.700640     1XA   0  0.15770  0.15770 C9_D H15    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.279280   -1.177510   -1.344740     1XA   0  0.16030  0.16030 C9_D H16    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.749305   -1.219330    1.155330     1XA   0  0.16200  0.16200 C9_D H17    26
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.608810   -2.505180    0.359854     1XA   0  0.16470  0.16470 C9_D H18    27
   27    RA16E Cyclononane, (C1) (A)
   3     2 1     9 1    10 1    11 1     0 0     0 0    0.498097   -1.529640   -0.522214     1XA   0 -0.31600 -0.31600 C9_D C1      1
   3     1 1     3 1    12 1    13 1     0 0     0 0   -0.514525   -1.444230    0.626702     1XA   0 -0.31850 -0.31850 C9_D C2      2
   3     2 1     4 1    14 1    15 1     0 0     0 0   -1.939950   -1.108320    0.204380     1XA   0 -0.30200 -0.30200 C9_D C3      3
   3     3 1     5 1    16 1    17 1     0 0     0 0   -2.080350    0.244330   -0.502010     1XA   0 -0.31210 -0.31210 C9_D C4      4
   3     4 1     6 1    18 1    19 1     0 0     0 0   -1.393070    1.436640    0.192695     1XA   0 -0.32160 -0.32160 C9_D C5      5
   3     5 1     7 1    20 1    21 1     0 0     0 0    0.030129    1.795770   -0.300415     1XA   0 -0.32010 -0.32010 C9_D C6      6
   3     6 1     8 1    22 1    23 1     0 0     0 0    1.257370    1.344270    0.534334     1XA   0 -0.32150 -0.32150 C9_D C7      7
   3     7 1     9 1    24 1    25 1     0 0     0 0    2.221520    0.360602   -0.155137     1XA   0 -0.30520 -0.30520 C9_D C8      8
   3     1 1     8 1    26 1    27 1     0 0     0 0    1.910130   -1.139000   -0.073534     1XA   0 -0.30710 -0.30710 C9_D C9      9
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.497541   -2.551490   -0.920789     1XA   0  0.15960  0.15960 C9_D H1     10
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.197555   -0.886241   -1.356050     1XA   0  0.15880  0.15880 C9_D H2     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.508108   -2.395080    1.175140     1XA   0  0.15850  0.15850 C9_D H3     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.188029   -0.692246    1.348960     1XA   0  0.15920  0.15920 C9_D H4     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.335710   -1.896900   -0.449686     1XA   0  0.15190  0.15190 C9_D H5     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.576150   -1.103890    1.099470     1XA   0  0.15200  0.15200 C9_D H6     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.707600    0.174148   -1.531020     1XA   0  0.15440  0.15440 C9_D H7     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -3.152880    0.455970   -0.595183     1XA   0  0.15860  0.15860 C9_D H8     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.024170    2.316400    0.021829     1XA   0  0.16080  0.16080 C9_D H9     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.389730    1.288790    1.280980     1XA   0  0.15760  0.15760 C9_D H10    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.142650    1.442780   -1.332810     1XA   0  0.15760  0.15760 C9_D H11    20
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.076640    2.888490   -0.369983     1XA   0  0.16130  0.16130 C9_D H12    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.842140    2.241840    0.767256     1XA   0  0.16180  0.16180 C9_D H13    22
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.944256    0.950800    1.507920     1XA   0  0.15960  0.15960 C9_D H14    23
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.298880    0.646689   -1.213030     1XA   0  0.15090  0.15090 C9_D H15    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.224480    0.507695    0.266198     1XA   0  0.15470  0.15470 C9_D H16    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.064930   -1.488550    0.956392     1XA   0  0.15130  0.15130 C9_D H17    26
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.657130   -1.661750   -0.684387     1XA   0  0.15560  0.15560 C9_D H18    27
   12    RE03A CIS-1-BUTENE
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.40540 -0.40540 C1BU C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.337410     1XA   0 -0.12880 -0.12880 C1BU C2      2
   3     2 1     4 1     8 1     9 1     0 0     0 0    1.212040    0.000000    2.224890     1XA   0 -0.32720 -0.32720 C1BU C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    2.548610    0.001243    1.495340     1XA   0 -0.48920 -0.48920 C1BU C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.929287   -0.000062   -0.559602     1XA   0  0.17430  0.17430 C1BU H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.914768    0.000043   -0.582388     1XA   0  0.17520  0.17520 C1BU H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.958986   -0.000039    1.855560     1XA   0  0.17510  0.17510 C1BU H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.157370   -0.872936    2.888700     1XA   0  0.16690  0.16690 C1BU H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.156430    0.871803    2.890090     1XA   0  0.16690  0.16690 C1BU H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.651150   -0.882566    0.860409     1XA   0  0.16430  0.16430 C1BU H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.650520    0.886379    0.862154     1XA   0  0.16430  0.16430 C1BU H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.375880    0.000837    2.209570     1XA   0  0.16360  0.16360 C1BU H12    12
   12    RE03B SKEW-1-BUTENE
   2     2 2     5 1     6 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.40130 -0.40130 C1BU C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    0.000000    0.000000    1.337070     1XA   0 -0.11790 -0.11790 C1BU C2      2
   3     2 1     4 1     8 1     9 1     0 0     0 0    1.232530    0.000000    2.189500     1XA   0 -0.34040 -0.34040 C1BU C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    1.332180   -1.260200    3.051100     1XA   0 -0.47750 -0.47750 C1BU C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.921352   -0.015176   -0.572663     1XA   0  0.17390  0.17390 C1BU H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926983    0.018361   -0.566432     1XA   0  0.16950  0.16950 C1BU H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.952450   -0.021779    1.867790     1XA   0  0.17610  0.17610 C1BU H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.228450    0.882650    2.841340     1XA   0  0.16580  0.16580 C1BU H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.116970    0.085059    1.548300     1XA   0  0.16700  0.16700 C1BU H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.461234   -1.355190    3.706080     1XA   0  0.15670  0.15670 C1BU H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.377390   -2.152260    2.421130     1XA   0  0.16630  0.16630 C1BU H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.226020   -1.238880    3.680860     1XA   0  0.16180  0.16180 C1BU H12    12
   15    RE04A 1-PENTENE, C-C-C-C ANTI
   2     6 1     5 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.40220 -0.40220 RE04 C1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.337230     1XA   0 -0.11760 -0.11760 RE04 C2      2
   3     2 1     9 1     8 1     4 1     0 0     0 0    1.232210    0.000000    2.188670     1XA   0 -0.34040 -0.34040 RE04 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.348900   -1.263880    3.044130     1XA   0 -0.30290 -0.30290 RE04 C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.921391   -0.016601   -0.572427     1XA   0  0.17370  0.17370 RE04 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926824    0.020459   -0.566464     1XA   0  0.16950  0.16950 RE04 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.952744   -0.022758    1.867290     1XA   0  0.17680  0.17680 RE04 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.225850    0.876179    2.851510     1XA   0  0.16310  0.16310 RE04 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.119360    0.093988    1.550200     1XA   0  0.16510  0.16510 RE04 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.447612   -1.367180    3.660380     1XA   0  0.15350  0.15350 RE04 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.373180   -2.136910    2.382300     1XA   0  0.16370  0.16370 RE04 H11    11
   3     4 1    15 1    14 1    13 1     0 0     0 0    2.584150   -1.251950    3.937460     1XA   0 -0.47840 -0.47840 RE04 C5     12
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.651760   -2.163300    4.537960     1XA   0  0.16300  0.16300 RE04 H1     13
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.496970   -1.175870    3.339210     1XA   0  0.15690  0.15690 RE04 H2     14
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.561800   -0.398956    4.622280     1XA   0  0.15610  0.15610 RE04 H3     15
   15    RE04B 1-PENTENE, C-C-C-C GAUCHE 
   2     6 1     5 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.39970 -0.39970 RE04 C1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.337730     1XA   0 -0.12420 -0.12420 RE04 C2      2
   3     2 1     9 1     8 1     4 1     0 0     0 0    1.240920    0.000000    2.178740     1XA   0 -0.34480 -0.34480 RE04 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.457320   -1.315070    2.938020     1XA   0 -0.29850 -0.29850 RE04 C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.921300   -0.015652   -0.572773     1XA   0  0.17350  0.17350 RE04 H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926824    0.018478   -0.566871     1XA   0  0.16930  0.16930 RE04 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.954483   -0.010921    1.862090     1XA   0  0.18030  0.18030 RE04 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.194970    0.822915    2.904970     1XA   0  0.16190  0.16190 RE04 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.107780    0.193605    1.535730     1XA   0  0.16870  0.16870 RE04 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.535630   -2.131590    2.211150     1XA   0  0.16170  0.16170 RE04 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.420820   -1.264380    3.458900     1XA   0  0.15710  0.15710 RE04 H11    11
   3     4 1    15 1    14 1    13 1     0 0     0 0    0.355615   -1.626240    3.945460     1XA   0 -0.48450 -0.48450 RE04 C5     12
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.583577   -2.536510    4.506960     1XA   0  0.16330  0.16330 RE04 H1     13
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.243501   -0.809037    4.665080     1XA   0  0.15460  0.15460 RE04 H2     14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.608086   -1.775650    3.452480     1XA   0  0.16130  0.16130 RE04 H3     15
   15    RE05A 2-METHYL-1-BUTENE, C=C-C-C SKEW 
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.44210 -0.44210 RE05 C1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.339880     1XA   0  0.11490  0.11490 RE05 C2      2
   3     2 1     9 1     8 1     4 1     0 0     0 0    1.284600    0.000000    2.126120     1XA   0 -0.34130 -0.34130 RE05 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    1.496220    1.284010    2.931740     1XA   0 -0.48220 -0.48220 RE05 C4      4
   3     2 1    15 1    14 1    13 1     0 0     0 0   -1.279010    0.007613    2.130590     1XA   0 -0.51320 -0.51320 RE05 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.925003   -0.008091   -0.568586     1XA   0  0.16780  0.16780 RE05 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.923163    0.005560   -0.571670     1XA   0  0.16730  0.16730 RE05 H2      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.289210   -0.858480    2.810850     1XA   0  0.16100  0.16100 RE05 H3      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.126200   -0.140403    1.439240     1XA   0  0.16900  0.16900 RE05 H4      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.460100    1.263530    3.447910     1XA   0  0.16320  0.16320 RE05 H5     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.481390    2.155160    2.271230     1XA   0  0.16620  0.16620 RE05 H6     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.718581    1.418040    3.687460     1XA   0  0.15950  0.15950 RE05 H7     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.149770   -0.068840    1.474950     1XA   0  0.17340  0.17340 RE05 H8     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.304110   -0.831796    2.834610     1XA   0  0.16520  0.16520 RE05 H9     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.381010    0.923644    2.721170     1XA   0  0.17140  0.17140 RE05 H10    15
   15    RE05B 2-METHYL-1-BUTENE, C=C-C-C CIS
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.44690 -0.44690 RE05 C1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.339710     1XA   0  0.10410  0.10410 RE05 C2      2
   3     2 1     9 1     8 1     4 1     0 0     0 0    1.254810    0.000000    2.175500     1XA   0 -0.32610 -0.32610 RE05 C3      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    2.570730   -0.000726    1.409740     1XA   0 -0.48910 -0.48910 RE05 C4      4
   3     2 1    15 1    14 1    13 1     0 0     0 0   -1.282220   -0.000360    2.125360     1XA   0 -0.51030 -0.51030 RE05 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.913275    0.000056   -0.583588     1XA   0  0.17480  0.17480 RE05 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.930351    0.000073   -0.559724     1XA   0  0.16820  0.16820 RE05 H2      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.220770    0.872270    2.843000     1XA   0  0.16410  0.16410 RE05 H3      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.220370   -0.871851    2.843540     1XA   0  0.16400  0.16400 RE05 H4      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.415870    0.000415    2.103150     1XA   0  0.16320  0.16320 RE05 H5     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.657590   -0.886371    0.775293     1XA   0  0.16490  0.16490 RE05 H6     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.657260    0.883171    0.772803     1XA   0  0.16480  0.16480 RE05 H7     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.155660   -0.000648    1.468650     1XA   0  0.17260  0.17260 RE05 H8     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.341120   -0.880649    2.775340     1XA   0  0.16590  0.16590 RE05 H9     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.341600    0.879988    2.775220     1XA   0  0.16590  0.16590 RE05 H10    15
   13    RE07A 1,4-PENTADIENE, 1,4-PENTADIENE, C=C-C-C SK+,SK-
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.39590 -0.39590 RE07 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    0.000000    0.000000    1.336760     1XA   0 -0.11890 -0.11890 RE07 C2      2
   3     2 1     4 1     9 1    10 1     0 0     0 0    1.239720    0.000000    2.185910     1XA   0 -0.38030 -0.38030 RE07 C3      3
   2     3 1     5 2    11 1     0 0     0 0     0 0    1.298850    1.208770    3.076570     1XA   0 -0.11900 -0.11900 RE07 C4      4
   2     4 2    12 1    13 1     0 0     0 0     0 0    2.276700    2.119820    3.049040     1XA   0 -0.39580 -0.39580 RE07 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.922793    0.004948   -0.570296     1XA   0  0.17590  0.17590 RE07 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926198   -0.003986   -0.567548     1XA   0  0.17100  0.17100 RE07 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.950670    0.008731    1.869990     1XA   0  0.17870  0.17870 RE07 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.128250   -0.032354    1.544790     1XA   0  0.17950  0.17950 RE07 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.255600   -0.908105    2.805530     1XA   0  0.17900  0.17900 RE07 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.473660    1.333170    3.777800     1XA   0  0.17870  0.17870 RE07 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.273090    2.980510    3.709330     1XA   0  0.17590  0.17590 RE07 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.113580    2.033470    2.361900     1XA   0  0.17100  0.17100 RE07 H13    13
   13    RE07B 1,4-PENTADIENE, C=C-C-C SK-,SK-
   2     7 1     6 1     2 2     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.39960 -0.39960 RE07 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.000000    0.000000    1.337070     1XA   0 -0.12120 -0.12120 RE07 C2      2
   3     2 1    10 1     9 1     4 1     0 0     0 0    1.238970    0.000000    2.187520     1XA   0 -0.38660 -0.38660 RE07 C3      3
   2     3 1    11 1     5 2     0 0     0 0     0 0    1.331870   -1.257000    3.005820     1XA   0 -0.12120 -0.12120 RE07 C4      4
   2     4 2    13 1    12 1     0 0     0 0     0 0    1.298340   -1.294140    4.341960     1XA   0 -0.39960 -0.39960 RE07 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.922294   -0.015629   -0.570979     1XA   0  0.17690  0.17690 RE07 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.926296    0.019024   -0.567368     1XA   0  0.17110  0.17110 RE07 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.947175   -0.025140    1.875060     1XA   0  0.18690  0.18690 RE07 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.235690    0.867356    2.860070     1XA   0  0.17910  0.17910 RE07 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.119760    0.095084    1.539610     1XA   0  0.17910  0.17910 RE07 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.407780   -2.187190    2.443520     1XA   0  0.18690  0.18690 RE07 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.353270   -2.229510    4.888720     1XA   0  0.17690  0.17690 RE07 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.217820   -0.386089    4.932940     1XA   0  0.17110  0.17110 RE07 H13    13
   12    RE08A TRANS-2-BUTENE
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50750 -0.50750 T2BU C1      1
   2     1 1     3 2     8 1     0 0     0 0     0 0    0.000000    0.000000    1.497610     1XA   0 -0.16260 -0.16260 T2BU C2      2
   2     2 2     4 1     9 1     0 0     0 0     0 0    1.100550    0.000000    2.259290     1XA   0 -0.16260 -0.16260 T2BU C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    1.100560   -0.000062    3.756910     1XA   0 -0.50750 -0.50750 T2BU C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.516447    0.880277   -0.397071     1XA   0  0.16660  0.16660 T2BU H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.020780    0.000014   -0.391378     1XA   0  0.16810  0.16810 T2BU H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.516386   -0.880310   -0.397084     1XA   0  0.16660  0.16660 T2BU H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.975287    0.000272    1.985750     1XA   0  0.16880  0.16880 T2BU H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.075830   -0.000268    1.771150     1XA   0  0.16880  0.16880 T2BU H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.616450    0.880525    4.154030     1XA   0  0.16660  0.16660 T2BU H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.079788   -0.000650    4.148300     1XA   0  0.16810  0.16810 T2BU H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.617510   -0.880062    4.153930     1XA   0  0.16660  0.16660 T2BU H12    12
   12    RE08B CIS-2-BUTENE 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.51300 -0.51300 T2BU C1      1
   2     1 1     3 2     8 1     0 0     0 0     0 0    0.000000    0.000000    1.498740     1XA   0 -0.16610 -0.16610 T2BU C2      2
   2     2 2     4 1     9 1     0 0     0 0     0 0    1.062110    0.000000    2.318400     1XA   0 -0.16610 -0.16610 T2BU C3      3
   3     3 1    10 1    11 1    12 1     0 0     0 0    2.511910   -0.000115    1.938510     1XA   0 -0.51300 -0.51300 T2BU C4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.526213    0.879281   -0.386357     1XA   0  0.16900  0.16900 T2BU H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.006730    0.001059   -0.420070     1XA   0  0.16980  0.16980 T2BU H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.524343   -0.880403   -0.386363     1XA   0  0.16900  0.16900 T2BU H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.986514   -0.000120    1.960780     1XA   0  0.17120  0.17120 T2BU H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.865215   -0.000166    3.389820     1XA   0  0.17120  0.17120 T2BU H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.018190   -0.881296    2.346590     1XA   0  0.16900  0.16900 T2BU H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.663080    0.002354    0.858182     1XA   0  0.16980  0.16980 T2BU H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.019400    0.878384    2.350810     1XA   0  0.16900  0.16900 T2BU H12    12
   15    RE10A TRANS-2-PENTENE
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.50770 -0.50770 RE10 C1      1
   2     1 1     3 2     9 1     0 0     0 0     0 0    0.000000    0.000000    1.497540     1XA   0 -0.16580 -0.16580 RE10 C2      2
   2     2 2     4 1    10 1     0 0     0 0     0 0    1.099970    0.000000    2.261140     1XA   0 -0.15980 -0.15980 RE10 C3      3
   3     3 1     5 1    11 1    12 1     0 0     0 0    1.101370    0.023272    3.759070     1XA   0 -0.33740 -0.33740 RE10 C4      4
   3     4 1    13 1    14 1    15 1     0 0     0 0    1.751110    1.292620    4.312920     1XA   0 -0.47480 -0.47480 RE10 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.519625    0.878685   -0.396766     1XA   0  0.16650  0.16650 RE10 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.020840    0.003431   -0.391283     1XA   0  0.16830  0.16830 RE10 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.513759   -0.881940   -0.397130     1XA   0  0.16670  0.16670 RE10 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.975506   -0.002820    1.985680     1XA   0  0.16940  0.16940 RE10 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.078260    0.006149    1.775940     1XA   0  0.16850  0.16850 RE10 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.640420   -0.852705    4.142120     1XA   0  0.16270  0.16270 RE10 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.071368   -0.057469    4.124830     1XA   0  0.16470  0.16470 RE10 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.783560    1.386420    3.963790     1XA   0  0.15550  0.15550 RE10 H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.203300    2.178420    3.981190     1XA   0  0.16360  0.16360 RE10 H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.764930    1.286530    5.406630     1XA   0  0.15940  0.15940 RE10 H15    15
   15    RE10B CIS-2-PENTENE
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.51320 -0.51320 RE10 C1      1
   2     1 1     3 2     9 1     0 0     0 0     0 0    0.000000    0.000000    1.499190     1XA   0 -0.16830 -0.16830 RE10 C2      2
   2     2 2     4 1    10 1     0 0     0 0     0 0    1.063070    0.000000    2.318260     1XA   0 -0.16500 -0.16500 RE10 C3      3
   3     3 1     5 1    11 1    12 1     0 0     0 0    2.514140   -0.026096    1.941020     1XA   0 -0.34260 -0.34260 RE10 C4      4
   3     4 1    13 1    14 1    15 1     0 0     0 0    3.190690   -1.321350    2.396310     1XA   0 -0.47350 -0.47350 RE10 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.505483    0.891181   -0.387091     1XA   0  0.16940  0.16940 RE10 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.006610   -0.023757   -0.419629     1XA   0  0.17070  0.17070 RE10 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.545657   -0.868004   -0.384874     1XA   0  0.16860  0.16860 RE10 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.987225    0.003009    1.960210     1XA   0  0.17140  0.17140 RE10 H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.868951   -0.006517    3.391540     1XA   0  0.17090  0.17090 RE10 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.021430    0.827140    2.408660     1XA   0  0.16500  0.16500 RE10 H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.640120    0.093898    0.861717     1XA   0  0.16690  0.16690 RE10 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.090970   -1.453850    3.477550     1XA   0  0.15670  0.15670 RE10 H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.730640   -2.185210    1.909550     1XA   0  0.16380  0.16380 RE10 H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.257390   -1.317850    2.154010     1XA   0  0.15930  0.15930 RE10 H15    15
    9    SR02A ETHANETHIOL,C-C-S-H GAUCHE
  49     2 1     9 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.05770 -0.05770 SR02 S1      1
   3     1 1     3 1     4 1     5 1     0 0     0 0    0.000000    0.000000    1.819180     1XA   0 -0.46170 -0.46170 SR02 C2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.391300    0.000000    2.432520     1XA   0 -0.47240 -0.47240 SR02 C3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.539534    0.909029    2.097200     1XA   0  0.19720  0.19720 SR02 H4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.588359   -0.845848    2.182610     1XA   0  0.19600  0.19600 SR02 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.325650    0.045020    3.523900     1XA   0  0.16810  0.16810 SR02 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.969210    0.857392    2.081990     1XA   0  0.18210  0.18210 SR02 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.937620   -0.908641    2.165480     1XA   0  0.16310  0.16310 SR02 H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.656026   -1.161270   -0.146958     1XA   0  0.08530  0.08530 SR02 H9      9
    9    SR02B ETHANETHIOL, C-C-S-H ANTI 
  49     2 1     9 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.06110 -0.06110 SR02 S1      1
   3     1 1     3 1     4 1     5 1     0 0     0 0    0.000000    0.000000    1.822240     1XA   0 -0.44810 -0.44810 SR02 C2      2
   3     2 1     6 1     7 1     8 1     0 0     0 0    1.439310    0.000000    2.315980     1XA   0 -0.49650 -0.49650 SR02 C3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.523630    0.885894    2.187870     1XA   0  0.19260  0.19260 SR02 H4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.523630   -0.885895    2.187870     1XA   0  0.19260  0.19260 SR02 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.460390   -0.000002    3.408720     1XA   0  0.17390  0.17390 SR02 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.973610    0.885545    1.963940     1XA   0  0.18040  0.18040 SR02 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.973610   -0.885543    1.963940     1XA   0  0.18040  0.18040 SR02 H8      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.331170    0.000000   -0.164390     1XA   0  0.08570  0.08570 SR02 H9      9
   13    SR04A ETHYLMETHYLDISULFIDE, C-C-S-S-GAUCHE
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.63450 -0.63450 SR04 C1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.812100     1XA   0  0.02740  0.02740 SR04 S2      2
  49     2 1     4 1     0 0     0 0     0 0     0 0    2.011380    0.000000    2.232990     1XA   0  0.02910  0.02910 SR04 S3      3
   3     3 1     5 1     9 1    10 1     0 0     0 0    2.421240    1.773640    2.200700     1XA   0 -0.47330 -0.47330 SR04 C4      4
   3     4 1    11 1    12 1    13 1     0 0     0 0    1.804250    2.569080    3.337950     1XA   0 -0.47920 -0.47920 SR04 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.525576   -0.873355   -0.386840     1XA   0  0.20880  0.20880 SR04 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.045970   -0.040154   -0.314625     1XA   0  0.20010  0.20010 SR04 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.452370    0.909416   -0.398461     1XA   0  0.19250  0.19250 SR04 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.515100    1.795800    2.256170     1XA   0  0.20020  0.20020 SR04 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.137880    2.186340    1.228190     1XA   0  0.19300  0.19300 SR04 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.130710    2.178470    4.304160     1XA   0  0.17770  0.17770 SR04 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.101170    3.620000    3.268580     1XA   0  0.16640  0.16640 SR04 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.714056    2.519320    3.296820     1XA   0  0.19180  0.19180 SR04 H13    13
   13    SR04B ETHYLMETHYLDISULFIDE, C-C-S-S ANTI
   3     8 1     7 1     6 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.63470 -0.63470 SR04 C1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.812220     1XA   0  0.02810  0.02810 SR04 S2      2
  49     2 1     4 1     0 0     0 0     0 0     0 0    2.007960    0.000000    2.242570     1XA   0  0.02780  0.02780 SR04 S3      3
   3     3 1    10 1     9 1     5 1     0 0     0 0    2.415920    1.773710    2.187520     1XA   0 -0.45730 -0.45730 SR04 C4      4
   3     4 1    13 1    12 1    11 1     0 0     0 0    3.888250    1.951620    2.531490     1XA   0 -0.50110 -0.50110 SR04 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.525727   -0.873588   -0.385793     1XA   0  0.20820  0.20820 SR04 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.045960   -0.042166   -0.313887     1XA   0  0.20020  0.20020 SR04 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.450902    0.909246   -0.399882     1XA   0  0.19270  0.19270 SR04 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.205730    2.161810    1.187540     1XA   0  0.18910  0.18910 SR04 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.780690    2.302220    2.901490     1XA   0  0.20560  0.20560 SR04 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.527620    1.426530    1.817920     1XA   0  0.17970  0.17970 SR04 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.149260    3.012730    2.505170     1XA   0  0.17830  0.17830 SR04 H12    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.106880    1.572380    3.532410     1XA   0  0.18330  0.18330 SR04 H13    13
   13    SR07A THIOPHENOL, NONPLANAR
   2     2 1     3 2     4 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.16990 -0.16990 SR07 C1      1
   2     1 1     5 2     6 1     0 0     0 0     0 0    0.000000    0.000000    1.398760     1XA   0 -0.19410 -0.19410 SR07 C2      2
   2     1 2     7 1     8 1     0 0     0 0     0 0    1.216410    0.000000   -0.688842     1XA   0 -0.20230 -0.20230 SR07 C3      3
  49     1 1     9 1     0 0     0 0     0 0     0 0   -1.504210   -0.095203   -0.946152     1XA   0  0.00900  0.00900 SR07 S1      4
   2     2 2    10 1    11 1     0 0     0 0     0 0    1.205300    0.037265    2.097000     1XA   0 -0.18890 -0.18890 SR07 C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.941742   -0.023441    1.941810     1XA   0  0.20660  0.20660 SR07 H6      6
   2     3 1    10 2    12 1     0 0     0 0     0 0    2.419630    0.008237    0.015300     1XA   0 -0.18840 -0.18840 SR07 C7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.219080    0.013743   -1.775770     1XA   0  0.21870  0.21870 SR07 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.227330    0.716076   -0.160462     1XA   0  0.09490  0.09490 SR07 H9      9
   2     5 1     7 2    13 1     0 0     0 0     0 0    2.419130    0.030761    1.409350     1XA   0 -0.20610 -0.20610 SR07 C10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.193640    0.049726    3.183970     1XA   0  0.20700  0.20700 SR07 H11    11
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.359710    0.008517   -0.530456     1XA   0  0.20740  0.20740 SR07 H12    12
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.357500    0.048440    1.956940     1XA   0  0.20590  0.20590 SR07 H13    13
   13    SR07T THIOPHENOL, PLANAR  
   2     2 1     3 2     4 1     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.14570 -0.14570 SR07 C1      1
   2     1 1     5 2     6 1     0 0     0 0     0 0    0.000000    0.000000    1.398170     1XA   0 -0.20980 -0.20980 SR07 C2      2
   2     1 2     7 1     8 1     0 0     0 0     0 0    1.220080    0.000000   -0.685378     1XA   0 -0.21510 -0.21510 SR07 C3      3
  49     1 1     9 1     0 0     0 0     0 0     0 0   -1.487730    0.000679   -0.966248     1XA   0  0.02740  0.02740 SR07 S1      4
   2     2 2    10 1    11 1     0 0     0 0     0 0    1.205340   -0.000857    2.098410     1XA   0 -0.18270 -0.18270 SR07 C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.939480    0.000297    1.946140     1XA   0  0.20070  0.20070 SR07 H6      6
   2     3 1    10 2    12 1     0 0     0 0     0 0    2.420400   -0.000163    0.020190     1XA   0 -0.18260 -0.18260 SR07 C7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.231770   -0.000911   -1.772860     1XA   0  0.21340  0.21340 SR07 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.337100    0.001066    0.071108     1XA   0  0.08910  0.08910 SR07 H9      9
   2     5 1     7 2    13 1     0 0     0 0     0 0    2.419950   -0.000971    1.415100     1XA   0 -0.21350 -0.21350 SR07 C10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.189380   -0.001141    3.185290     1XA   0  0.20680  0.20680 SR07 H11    11
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.360440    0.001198   -0.525344     1XA   0  0.20730  0.20730 SR07 H12    12
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.357400   -0.002850    1.963900     1XA   0  0.20470  0.20470 SR07 H13    13
   16    SR08A METHYL PHENYL SULFIDE, C-C-S-C CA 90 
   3     2 1     3 1     4 1     5 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.62250 -0.62250 SR08 C1      1
  49     1 1     6 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.812690     1XA   0  0.14640  0.14640 SR08 S1      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.019160    0.000000   -0.389998     1XA   0  0.19340  0.19340 SR08 H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.504271   -0.912311   -0.326394     1XA   0  0.19170  0.19170 SR08 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.542160    0.862964   -0.390059     1XA   0  0.19330  0.19330 SR08 H5      5
   2     2 1     7 1     8 2     0 0     0 0     0 0    0.851838    1.541340    2.078160     1XA   0 -0.20810 -0.20810 SR08 C6      6
   2     6 1     9 2    10 1     0 0     0 0     0 0    2.246180    1.564790    2.197840     1XA   0 -0.18030 -0.18030 SR08 C7      7
   2     6 2    11 1    12 1     0 0     0 0     0 0    0.130278    2.735340    2.191300     1XA   0 -0.18030 -0.18030 SR08 C8      8
   2     7 2    13 1    14 1     0 0     0 0     0 0    2.911180    2.771600    2.411200     1XA   0 -0.19760 -0.19760 SR08 C9      9
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.802670    0.633621    2.125890     1XA   0  0.21980  0.21980 SR08 H10    10
   2     8 1    13 2    15 1     0 0     0 0     0 0    0.798281    3.940510    2.404440     1XA   0 -0.19760 -0.19760 SR08 C11    11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.953928    2.711850    2.114360     1XA   0  0.21970  0.21970 SR08 H12    12
   2     9 1    11 2    16 1     0 0     0 0     0 0    2.189010    3.960910    2.514350     1XA   0 -0.19610 -0.19610 SR08 C13    13
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.994380    2.781960    2.503450     1XA   0  0.20590  0.20590 SR08 H14    14
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.231083    4.863910    2.491440     1XA   0  0.20590  0.20590 SR08 H15    15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.708340    4.900640    2.683860     1XA   0  0.20630  0.20630 SR08 H16    16
   16    SR08T METHYL PHENYL SULFIDE, C-C-S-C CIS
   3     2 1     3 1     4 1     5 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.66530 -0.66530 SR08 C1      1
  49     1 1     6 1     0 0     0 0     0 0     0 0    0.000000    0.000000    1.802060     1XA   0  0.19920  0.19920 SR08 S1      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.013860    0.000000   -0.403974     1XA   0  0.19890  0.19890 SR08 H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.493975   -0.925719   -0.301817     1XA   0  0.20750  0.20750 SR08 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.564184    0.842329   -0.403961     1XA   0  0.19890  0.19890 SR08 H5      5
   2     2 1     7 1     8 2     0 0     0 0     0 0    0.814633    1.523940    2.187520     1XA   0 -0.14890 -0.14890 SR08 C6      6
   2     6 1     9 2    10 1     0 0     0 0     0 0    1.298330    2.428810    1.236980     1XA   0 -0.21970 -0.21970 SR08 C7      7
   2     6 2    11 1    12 1     0 0     0 0     0 0    0.972385    1.819670    3.549930     1XA   0 -0.21930 -0.21930 SR08 C8      8
   2     7 2    13 1    14 1     0 0     0 0     0 0    1.928090    3.605880    1.646810     1XA   0 -0.18250 -0.18250 SR08 C9      9
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.193310    2.232680    0.175250     1XA   0  0.20570  0.20570 SR08 H10    10
   2     8 1    13 2    15 1     0 0     0 0     0 0    1.599470    2.994630    3.950420     1XA   0 -0.18290 -0.18290 SR08 C11    11
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.600025    1.122390    4.297700     1XA   0  0.21230  0.21230 SR08 H12    12
   2     9 1    11 2    16 1     0 0     0 0     0 0    2.082090    3.896140    2.999830     1XA   0 -0.21430 -0.21430 SR08 C13    13
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.299350    4.298000    0.894805     1XA   0  0.20310  0.20310 SR08 H14    14
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.711350    3.206000    5.010970     1XA   0  0.20520  0.20520 SR08 H15    15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.572500    4.813990    3.312340     1XA   0  0.20230  0.20230 SR08 H16    16
   12    SR09A 1-PROPYLTHIOL, S-C-C-C A, H-S-C-C G
  49     2 1    12 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.05480 -0.05480 SR09 S1      1
   3     1 1     3 1     5 1     6 1     0 0     0 0    0.000000    0.000000    1.818980     1XA   0 -0.46540 -0.46540 SR09 C2      2
   3     2 1     4 1     7 1     8 1     0 0     0 0    1.388530    0.000000    2.442030     1XA   0 -0.29950 -0.29950 SR09 C3      3
   3     3 1     9 1    10 1    11 1     0 0     0 0    1.325240    0.059270    3.964780     1XA   0 -0.48210 -0.48210 SR09 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.587355   -0.846616    2.185700     1XA   0  0.19350  0.19350 SR09 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.538004    0.910113    2.100790     1XA   0  0.19450  0.19450 SR09 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.954770    0.851167    2.051400     1XA   0  0.17890  0.17890 SR09 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.925410   -0.902846    2.128600     1XA   0  0.15860  0.15860 SR09 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.327990    0.054177    4.400040     1XA   0  0.17010  0.17010 SR09 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.818888    0.969025    4.300110     1XA   0  0.16090  0.16090 SR09 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.779340   -0.797571    4.370330     1XA   0  0.15950  0.15950 SR09 H11    11
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.650701   -1.164180   -0.146168     1XA   0  0.08570  0.08570 SR09 H12    12
   12    SR09B 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C G
  49    12 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.06310 -0.06310 SR09 S1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.820790     1XA   0 -0.46850 -0.46850 SR09 C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.379800    0.000000    2.469300     1XA   0 -0.29430 -0.29430 SR09 C3      3
   3     3 1    11 1    10 1     9 1     0 0     0 0    2.175300   -1.276330    2.228250     1XA   0 -0.48810 -0.48810 SR09 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.595851   -0.844128    2.180570     1XA   0  0.19280  0.19280 SR09 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.540162    0.911211    2.092630     1XA   0  0.20050  0.20050 SR09 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.238590    0.140943    3.548120     1XA   0  0.16320  0.16320 SR09 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.944120    0.864811    2.105800     1XA   0  0.17630  0.17630 SR09 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.124640   -1.251010    2.769170     1XA   0  0.16980  0.16980 SR09 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.618970   -2.155300    2.569580     1XA   0  0.15500  0.15500 SR09 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.403930   -1.406410    1.167840     1XA   0  0.16740  0.16740 SR09 H11    11
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.412821   -1.263990   -0.168719     1XA   0  0.08900  0.08900 SR09 H12    12
   12    SR09C 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C A 
  49    12 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.06740 -0.06740 SR09 S1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.824860     1XA   0 -0.44960 -0.44960 SR09 C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.430980    0.000000    2.351080     1XA   0 -0.32320 -0.32320 SR09 C3      3
   3     3 1    11 1    10 1     9 1     0 0     0 0    2.216950   -1.258010    1.998480     1XA   0 -0.48460 -0.48460 SR09 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.529496   -0.883641    2.192250     1XA   0  0.18890  0.18890 SR09 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.524185    0.890157    2.180990     1XA   0  0.19460  0.19460 SR09 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.380540    0.104033    3.440950     1XA   0  0.16950  0.16950 SR09 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.952220    0.887252    1.975350     1XA   0  0.17720  0.17720 SR09 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.211860   -1.231430    2.450710     1XA   0  0.16540  0.16540 SR09 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.702950   -2.151180    2.366040     1XA   0  0.15880  0.15880 SR09 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.341680   -1.365140    0.918717     1XA   0  0.18360  0.18360 SR09 H11    11
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.326030    0.129543   -0.152711     1XA   0  0.08660  0.08660 SR09 H12    12
   10    SR11A 1,2-ETHANEDITHIOL, ALL TRANS
   3     2 1     3 1     7 1     8 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47300 -0.47300 SR08 C1      1
   3     1 1     4 1     9 1    10 1     0 0     0 0    0.000000    0.000000    1.520000     1XA   0 -0.47300 -0.47300 SR08 C2      2
  49     1 1     5 1     0 0     0 0     0 0     0 0    1.730720    0.000000   -0.571604     1XA   0 -0.04780 -0.04780 SR08 S3      3
  49     2 1     6 1     0 0     0 0     0 0     0 0   -1.730670   -0.000006    2.091850     1XA   0 -0.04780 -0.04780 SR08 S4      4
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.456860   -0.000016   -1.884340     1XA   0  0.09530  0.09530 SR08 H5      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.456530   -0.000002    3.404520     1XA   0  0.09530  0.09530 SR08 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.514837   -0.888471   -0.371325     1XA   0  0.21280  0.21280 SR08 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.514836    0.888471   -0.371325     1XA   0  0.21280  0.21280 SR08 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.514823   -0.888506    1.891240     1XA   0  0.21280  0.21280 SR08 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.514818    0.888509    1.891240     1XA   0  0.21280  0.21280 SR08 H10    10
   10    SR11B 1,2-ETHANEDITHIOL, HSCC A,A SCCS G 
   3     8 1     7 1     3 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.47030 -0.47030 SR08 C1      1
   3     1 1    10 1     9 1     4 1     0 0     0 0    0.000000    0.000000    1.520340     1XA   0 -0.47030 -0.47030 SR08 C2      2
  49     1 1     5 1     0 0     0 0     0 0     0 0    1.708000    0.000000   -0.639348     1XA   0 -0.03290 -0.03290 SR08 S3      3
  49     2 1     6 1     0 0     0 0     0 0     0 0    0.761464   -1.528920    2.159490     1XA   0 -0.03300 -0.03300 SR08 S4      4
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.370150    0.178008   -1.925270     1XA   0  0.08680  0.08680 SR08 H5      5
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.454996   -1.304250    3.445970     1XA   0  0.08690  0.08690 SR08 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.540042   -0.874431   -0.370699     1XA   0  0.21160  0.21160 SR08 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.515467    0.900864   -0.341376     1XA   0  0.20480  0.20480 SR08 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.542246    0.873087    1.890920     1XA   0  0.21160  0.21160 SR08 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.036150    0.059998    1.861830     1XA   0  0.20480  0.20480 SR08 H10    10
   10    SR11C 1,2-ETHANEDITHIOL, HSCC A,G; SCCS G
   3     8 1     7 1     3 1     2 1     0 0     0 0    0.000000    0.000000    0.000000     1XA   0 -0.48210 -0.48210 SR08 C1      1
   3     1 1    10 1     9 1     4 1     0 0     0 0    0.000000    0.000000    1.523220     1XA   0 -0.45250 -0.45250 SR08 C2      2
  49     1 1     5 1     0 0     0 0     0 0     0 0    1.647680    0.000000   -0.763435     1XA   0 -0.05680 -0.05680 SR08 S3      3
  49     2 1     6 1     0 0     0 0     0 0     0 0    0.496125   -1.640260    2.147560     1XA   0 -0.06440 -0.06440 SR08 S4      4
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.061010   -1.155520   -0.224165     1XA   0  0.11660  0.11660 SR08 H5      5
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.864355   -1.242800    3.373050     1XA   0  0.09830  0.09830 SR08 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.596060   -0.832299   -0.384847     1XA   0  0.21130  0.21130 SR08 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.471575    0.922033   -0.350533     1XA   0  0.20980  0.20980 SR08 H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.694412    0.758994    1.888150     1XA   0  0.21510  0.21510 SR08 H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.005570    0.235867    1.881550     1XA   0  0.20460  0.20460 SR08 H10    10
   15    SR12A METHYL PROPYL SULFIDE, CSCC G, SCCC A 
  49    12 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.12160  0.12160 SR12 S1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.812310     1XA   0 -0.47260 -0.47260 SR12 C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.380060    0.000000    2.457050     1XA   0 -0.30100 -0.30100 SR12 C3      3
   3     3 1    11 1    10 1     9 1     0 0     0 0    1.290440   -0.049066    3.979080     1XA   0 -0.48020 -0.48020 SR12 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.542379   -0.906847    2.100450     1XA   0  0.19300  0.19300 SR12 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.591470    0.852331    2.167110     1XA   0  0.18270  0.18270 SR12 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.933180    0.894679    2.152540     1XA   0  0.15990  0.15990 SR12 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.945180   -0.859849    2.083310     1XA   0  0.17550  0.17550 SR12 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.285080   -0.049101    4.433050     1XA   0  0.16780  0.16780 SR12 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.743917    0.814659    4.369320     1XA   0  0.15770  0.15770 SR12 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.770147   -0.952302    4.311230     1XA   0  0.15970  0.15970 SR12 H11    11
   3     1 1    15 1    14 1    13 1     0 0     0 0    0.601488    1.674790   -0.309417     1XA   0 -0.63590 -0.63590 SR12 C1     12
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.031825    2.414940    0.185778     1XA   0  0.18490  0.18490 SR12 H1     13
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.636410    1.807960    0.009218     1XA   0  0.18960  0.18960 SR12 H2     14
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.550028    1.841900   -1.386920     1XA   0  0.19740  0.19740 SR12 H3     15
   15    SR12B METHYL PROPYL SULFIDE, CSCC G-, SCCC G-
  49    12 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.11460  0.11460 SR12 S1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.814050     1XA   0 -0.47210 -0.47210 SR12 C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.377830    0.000000    2.470710     1XA   0 -0.30290 -0.30290 SR12 C3      3
   3     3 1    11 1    10 1     9 1     0 0     0 0    2.183430   -1.261540    2.189750     1XA   0 -0.48260 -0.48260 SR12 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.545939   -0.904625    2.102860     1XA   0  0.19260  0.19260 SR12 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.591919    0.855608    2.157800     1XA   0  0.18800  0.18800 SR12 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.230250    0.108724    3.552340     1XA   0  0.16330  0.16330 SR12 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.941640    0.882827    2.150210     1XA   0  0.16010  0.16010 SR12 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.154140   -1.225490    2.691530     1XA   0  0.16080  0.16080 SR12 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.651720   -2.147580    2.550170     1XA   0  0.15410  0.15410 SR12 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.355660   -1.385070    1.118620     1XA   0  0.18760  0.18760 SR12 H11    11
   3     1 1    15 1    14 1    13 1     0 0     0 0    0.579759    1.683910   -0.300176     1XA   0 -0.63510 -0.63510 SR12 C1     12
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.068172    2.413430    0.191901     1XA   0  0.18510  0.18510 SR12 H1     13
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.609830    1.831710    0.028449     1XA   0  0.18870  0.18870 SR12 H2     14
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.535220    1.853620   -1.377530     1XA   0  0.19760  0.19760 SR12 H3     15
   15    SR12C METHYL PROPYL SULFIDE, CSCC A, SCCC G
  49    12 1     2 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.11720  0.11720 SR12 S1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    0.000000    0.000000    1.814330     1XA   0 -0.45170 -0.45170 SR12 C2      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.421850    0.000000    2.366900     1XA   0 -0.32180 -0.32180 SR12 C3      3
   3     3 1    11 1    10 1     9 1     0 0     0 0    2.208930   -1.263560    2.037100     1XA   0 -0.48270 -0.48270 SR12 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.540457   -0.882143    2.176630     1XA   0  0.17950  0.17950 SR12 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.534195    0.890344    2.163120     1XA   0  0.18440  0.18440 SR12 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.355350    0.113846    3.455110     1XA   0  0.16620  0.16620 SR12 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.952720    0.882029    1.992400     1XA   0  0.17510  0.17510 SR12 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.196470   -1.238340    2.505650     1XA   0  0.16270  0.16270 SR12 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.684940   -2.151770    2.402790     1XA   0  0.15660  0.15660 SR12 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.349080   -1.378360    0.960129     1XA   0  0.18330  0.18330 SR12 H11    11
   3     1 1    15 1    14 1    13 1     0 0     0 0   -1.781390    0.123129   -0.264791     1XA   0 -0.63730 -0.63730 SR12 C1     12
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.305410   -0.736138    0.159904     1XA   0  0.18620  0.18620 SR12 H1     13
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.183920    1.042890    0.165902     1XA   0  0.18550  0.18550 SR12 H2     14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.955280    0.138268   -1.342170     1XA   0  0.19660  0.19660 SR12 H3     15
   15    SR12D METHYL PROPYL SULFIDE, CSCC A, SCCC A
  49     2 1    12 1     0 0     0 0     0 0     0 0    0.000000    0.000000    0.000000     1XA   0  0.12420  0.12420 SR12 S1      1
   3     1 1     3 1     5 1     6 1     0 0     0 0    0.000000    0.000000    1.812090     1XA   0 -0.45290 -0.45290 SR12 C2      2
   3     2 1     4 1     7 1     8 1     0 0     0 0    1.426750    0.000000    2.345500     1XA   0 -0.32110 -0.32110 SR12 C3      3
   3     3 1     9 1    10 1    11 1     0 0     0 0    1.458900    0.000300    3.870110     1XA   0 -0.47810 -0.47810 SR12 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.533308   -0.886145    2.174240     1XA   0  0.18040  0.18040 SR12 H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.533423    0.886072    2.174260     1XA   0  0.18040  0.18040 SR12 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.955720    0.879017    1.962120     1XA   0  0.17490  0.17490 SR12 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.955630   -0.879144    1.962320     1XA   0  0.17490  0.17490 SR12 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.487200    0.000625    4.241340     1XA   0  0.16850  0.16850 SR12 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.956642    0.884763    4.272640     1XA   0  0.15890  0.15890 SR12 H10    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.957084   -0.884243    4.273030     1XA   0  0.15890  0.15890 SR12 H11    11
   3     1 1    13 1    14 1    15 1     0 0     0 0   -1.784650   -0.000043   -0.273898     1XA   0 -0.63740 -0.63740 SR12 C1     12
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.251110   -0.891658    0.151254     1XA   0  0.18600  0.18600 SR12 H1     13
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.251030    0.891665    0.151150     1XA   0  0.18600  0.18600 SR12 H2     14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.953920   -0.000078   -1.352190     1XA   0  0.19640  0.19640 SR12 H3     15
Modified: Wed Nov 25 01:09:00 1998 GMT
Page accessed 14267 times since Sat Apr 17 21:16:54 1999 GMT