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@MOLECULE
HB01A
    6     4    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -0.1077     2.1624     1.9674 O.3      1  1 -0.8739
   2 H2       0.4727     1.7638     2.6027 H        1  1  0.4503
   3 H3      -0.9321     2.2939     2.4175 H        1  1  0.4502
   4 O1      -0.6158     0.0906    -0.1008 O.3      2  2 -0.9253
   5 H2      -0.4253     0.8060     0.4974 H        2  2  0.4747
   6 H3      -0.3815     0.4113    -0.9601 H        2  2  0.4240
@BOND
   1    1    2 1 
   2    1    3 1 
   3    4    5 1 
   4    4    6 1 
@SUBSTRUCTURE
   1  1    1
   2  2    2
@COMMENT
COMMENT HOH...OH2 DIMER 
@MOLECULE
HB01B
    6     4    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -0.2311     0.0000    -1.3845 O.3      1  H2O1 -0.8757
   2 H2       0.0030     0.0000    -2.3019 H        1  H2O1  0.4280
   3 H3       0.5855     0.0000    -0.9008 H        1  H2O1  0.4477
   4 O1       0.2311     0.0000     1.3845 O.3      2  H2O2 -0.8757
   5 H2      -0.5855     0.0000     0.9008 H        2  H2O2  0.4477
   6 H3      -0.0030     0.0000     2.3019 H        2  H2O2  0.4280
@BOND
   1    1    2 1 
   2    1    3 1 
   3    4    5 1 
   4    4    6 1 
@SUBSTRUCTURE
   1  H2O1    1
   2  H2O2    2
@COMMENT
COMMENT HOH...HOH CYCLIC DIMER, CS
@MOLECULE
HB02A
    9     7    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.6707    -0.1607     3.6618 C.3      1  METH -0.1780
   2 O2       0.8417    -1.0454     2.5815 O.3      1  METH -0.7467
   3 H3       1.1748     0.7581     3.4008 H        1  METH  0.1856
   4 H4      -0.3775     0.0576     3.8391 H        1  METH  0.1592
   5 H5       1.1126    -0.5569     4.5708 H        1  METH  0.1540
   6 H6       0.3888    -1.8580     2.7587 H        1  METH  0.4494
   7 O1      -0.1007     0.4516     0.2180 O.3      2  H2O -0.9263
   8 H2       0.2246    -0.1072     0.9166 H        2  H2O  0.4795
   9 H3       0.6249     0.5521    -0.3818 H        2  H2O  0.4232
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 1 
   6    7    8 1 
   7    7    9 1 
@SUBSTRUCTURE
   1  METH    1
   2  H2O    2
@COMMENT
COMMENT HOH...OHCH3 DIMER
@MOLECULE
HB02B
    9     7    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -2.9501    -0.8771    -1.6994 C.3      1  METH -0.1561
   2 O2      -2.2043     0.2362    -1.3121 O.3      1  METH -0.7776
   3 H3      -3.8223    -0.5198    -2.2316 H        1  METH  0.1594
   4 H4      -2.3925    -1.5348    -2.3639 H        1  METH  0.1311
   5 H5      -3.2887    -1.4624    -0.8464 H        1  METH  0.1311
   6 H6      -1.4304    -0.0533    -0.8422 H        1  METH  0.4856
   7 O1       0.2539    -0.4955     0.1681 O.3      2  H2O -0.8744
   8 H2       0.2403    -0.0686     1.0148 H        2  H2O  0.4505
   9 H3       1.0045    -0.1402    -0.2896 H        2  H2O  0.4504
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 1 
   6    7    8 1 
   7    7    9 1 
@SUBSTRUCTURE
   1  METH    1
   2  H2O    2
@COMMENT
COMMENT CH3OH...OH2 DIMER
@MOLECULE
HB03A
   12    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0888    -0.1261     0.1902 C.3      1  METH -0.1771
   2 O2       0.0308     0.0908     1.5787 O.3      1  METH -0.7465
   3 H3       1.0486     0.2368    -0.1468 H        1  METH  0.1857
   4 H4       0.0107    -1.1807    -0.0543 H        1  METH  0.1581
   5 H5      -0.6931     0.4201    -0.3280 H        1  METH  0.1546
   6 H6      -0.7921    -0.2308     1.9195 H        1  METH  0.4499
   7 C1       3.1636    -0.0850     3.5103 C.3      1  METH -0.1558
   8 O2       2.4227    -1.0650     2.8503 O.3      1  METH -0.7784
   9 H3       4.0580    -0.5545     3.8990 H        1  METH  0.1593
  10 H4       3.4654     0.7213     2.8441 H        1  METH  0.1301
  11 H5       2.6182     0.3503     4.3458 H        1  METH  0.1305
  12 H6       1.6324    -0.6734     2.4956 H        1  METH  0.4897
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 1 
   6    7    8 1 
   7    7    9 1 
   8    7   10 1 
   9    7   11 1 
  10    8   12 1 
@SUBSTRUCTURE
   1  METH    1
@COMMENT
COMMENT CH3OH...OHCH3 METHANOL DIMER
@MOLECULE
HB04A
   16    15    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0096     0.0274     0.0783 C.2      1  PHEN  0.4104
   2 C2       1.3783     0.0226     0.1172 C.2      1  PHEN -0.3035
   3 C3      -0.6935     1.2335    -0.0239 C.2      1  PHEN -0.2538
   4 O4      -0.7390    -1.1025     0.1361 O.3      1  PHEN -0.8084
   5 C5       2.0719     1.2215     0.0536 C.2      1  PHEN -0.1801
   6 H6       1.9068    -0.9112     0.1963 H        1  PHEN  0.2116
   7 C7       0.0115     2.4201    -0.0863 C.2      1  PHEN -0.1818
   8 H8      -1.7675     1.2188    -0.0527 H        1  PHEN  0.2074
   9 H9      -0.1809    -1.8722     0.2045 H        1  PHEN  0.5154
  10 C10      1.3993     2.4263    -0.0483 C.2      1  PHEN -0.2304
  11 H11      3.1474     1.2070     0.0844 H        1  PHEN  0.1956
  12 H12     -0.5268     3.3484    -0.1654 H        1  PHEN  0.1964
  13 H13      1.9424     3.3527    -0.0972 H        1  PHEN  0.1913
  14 O1       0.7903    -3.5586     0.3466 O.3      2  H2O -0.8814
  15 H2       0.6260    -4.0572     1.1364 H        2  H2O  0.4556
  16 H3       0.6688    -4.1596    -0.3769 H        2  H2O  0.4556
@BOND
   1    1    2 1 
   2    1    3 2 
   3    1    4 1 
   4    2    5 2 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    4    9 1 
   9    5   10 1 
  10    5   11 1 
  11    7   10 2 
  12    7   12 1 
  13   10   13 1 
  14   14   15 1 
  15   14   16 1 
@SUBSTRUCTURE
   1  PHEN    1
   2  H2O    2
@COMMENT
COMMENT C6H5OH...OH2 DIMER
@MOLECULE
HB04B
   16    15    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.1227    -0.0622    -0.2532 C.2      1  PHEN  0.4149
   2 C2       1.4790     0.0072     0.0126 C.2      1  PHEN -0.2859
   3 C3      -0.6462     1.0910    -0.3107 C.2      1  PHEN -0.2654
   4 O4      -0.5079    -1.2485    -0.4717 O.3      1  PHEN -0.7910
   5 C5       2.0714     1.2437     0.2233 C.2      1  PHEN -0.1828
   6 H6       2.0703    -0.8923     0.0549 H        1  PHEN  0.1936
   7 C7      -0.0410     2.3155    -0.0998 C.2      1  PHEN -0.1852
   8 H8      -1.6979     1.0109    -0.5131 H        1  PHEN  0.2453
   9 H9       0.0890    -1.9745    -0.3528 H        1  PHEN  0.4639
  10 C10      1.3187     2.4024     0.1680 C.2      1  PHEN -0.2217
  11 H11      3.1255     1.2934     0.4303 H        1  PHEN  0.2059
  12 H12     -0.6374     3.2093    -0.1428 H        1  PHEN  0.2093
  13 H13      1.7803     3.3589     0.3318 H        1  PHEN  0.2020
  14 O1      -3.4579    -0.9831    -1.1233 O.3      2  H2O -0.9079
  15 H2      -2.5991    -1.2481    -0.8151 H        2  H2O  0.4775
  16 H3      -3.3888    -0.9750    -2.0679 H        2  H2O  0.4276
@BOND
   1    1    2 1 
   2    1    3 2 
   3    1    4 1 
   4    2    5 2 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    4    9 1 
   9    5   10 1 
  10    5   11 1 
  11    7   10 2 
  12    7   12 1 
  13   10   13 1 
  14   14   15 1 
  15   14   16 1 
@SUBSTRUCTURE
   1  PHEN    1
   2  H2O    2
@COMMENT
COMMENT HOH...OHC6H5 DIMER
@MOLECULE
HB05A
   15    13    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0222     0.1876    -0.0136 C.3      1  TNMA -0.5845
   2 C2       0.0251     0.0584     1.4962 C.2      1  TNMA  0.7372
   3 O3       1.0543    -0.0329     2.1143 O.2      1  TNMA -0.6227
   4 N4      -1.1825     0.0524     2.0891 N.3      1  TNMA -0.8310
   5 C5      -1.3086    -0.0652     3.5231 C.3      1  TNMA -0.2659
   6 H6      -2.0076     0.1317     1.5376 H        1  TNMA  0.4576
   7 H7      -0.9720     0.2637    -0.4357 H        1  TNMA  0.1752
   8 H8       0.5963     1.0655    -0.2857 H        1  TNMA  0.1962
   9 H9       0.5260    -0.6746    -0.4344 H        1  TNMA  0.1962
  10 H10     -0.8137     0.7554     4.0286 H        1  TNMA  0.1806
  11 H11     -2.3605    -0.0515     3.7773 H        1  TNMA  0.1601
  12 H12     -0.8723    -0.9904     3.8798 H        1  TNMA  0.1810
  13 O1      -3.7984     0.2954     0.4135 O.3      2  H2O -0.8823
  14 H2      -4.2413     1.0946     0.1615 H        2  H2O  0.4510
  15 H3      -4.2966    -0.4145     0.0312 H        2  H2O  0.4510
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 2 
   6    2    4 am
   7    4    5 1 
   8    4    6 1 
   9    5   10 1 
  10    5   11 1 
  11    5   12 1 
  12   13   14 1 
  13   13   15 1 
@SUBSTRUCTURE
   1  TNMA    1
   2  H2O    2
@COMMENT
COMMENT T-NMA...OH2 DIMER
@MOLECULE
HB05B
   15    13    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0505    -0.0096    -0.0525 C.3      1  TNMA -0.5781
   2 C2      -0.0067    -0.0959     1.4572 C.2      1  TNMA  0.7589
   3 O3       1.0460    -0.2172     2.0361 O.2      1  TNMA -0.6435
   4 N4      -1.1877    -0.0336     2.0937 N.3      1  TNMA -0.7834
   5 C5      -1.3089    -0.1746     3.5326 C.3      1  TNMA -0.2936
   6 H6      -2.0184    -0.0015     1.5513 H        1  TNMA  0.3864
   7 H7      -1.0323     0.2263    -0.4447 H        1  TNMA  0.1673
   8 H8       0.6547     0.7455    -0.3751 H        1  TNMA  0.2113
   9 H9       0.2744    -0.9597    -0.4609 H        1  TNMA  0.2087
  10 H10     -0.5649     0.4262     4.0320 H        1  TNMA  0.2266
  11 H11     -2.2933     0.1623     3.8286 H        1  TNMA  0.1694
  12 H12     -1.1809    -1.2051     3.8444 H        1  TNMA  0.1854
  13 O1       1.9482     0.0010     4.8229 O.3      2  H2O -0.9308
  14 H2       1.7040    -0.1992     3.9236 H        2  H2O  0.4925
  15 H3       2.6590     0.6224     4.7504 H        2  H2O  0.4229
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 2 
   6    2    4 am
   7    4    5 1 
   8    4    6 1 
   9    5   10 1 
  10    5   11 1 
  11    5   12 1 
  12   13   14 1 
  13   13   15 1 
@SUBSTRUCTURE
   1  TNMA    1
   2  H2O    2
@COMMENT
COMMENT HOH...T-NMA DIMER
@MOLECULE
HB06A
   12    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0939     0.1157    -0.0738 H        1  FORM  0.1496
   2 C2      -0.0257    -0.0027     1.0027 C.2      1  FORM  0.5150
   3 O3       0.9256    -0.2258     1.7077 O.2      1  FORM -0.6097
   4 N4      -1.2859     0.1232     1.4174 N.3      1  FORM -0.9167
   5 H5      -2.0146     0.3078     0.7683 H        1  FORM  0.3846
   6 H6      -1.5135     0.0328     2.3924 H        1  FORM  0.4772
   7 H1      -0.8463    -0.5328     6.1529 H        1  FORM  0.1496
   8 C2      -0.7267    -0.4150     5.0764 C.2      1  FORM  0.5150
   9 O3      -1.6780    -0.1922     4.3713 O.2      1  FORM -0.6097
  10 N4       0.5335    -0.5412     4.6617 N.3      1  FORM -0.9167
  11 H5       1.2623    -0.7252     5.3110 H        1  FORM  0.3846
  12 H6       0.7612    -0.4511     3.6867 H        1  FORM  0.4772
@BOND
   1    1    2 1 
   2    2    3 2 
   3    2    4 am
   4    4    5 1 
   5    4    6 1 
   6    7    8 1 
   7    8    9 2 
   8    8   10 am
   9   10   11 1 
  10   10   12 1 
@SUBSTRUCTURE
   1  FORM    1
@COMMENT
COMMENT FORMAMIDE DIMER, CYCLIC
@MOLECULE
HB06B
   12    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1      -0.0237     0.0373     0.0134 H        1  FORM  0.1630
   2 C2      -0.0297     0.0327     1.1021 C.2      1  FORM  0.5171
   3 O3       0.9900     0.0424     1.7352 O.2      1  FORM -0.5885
   4 N4      -1.2632     0.0145     1.6269 N.3      1  FORM -0.8903
   5 H5      -2.0711     0.0166     1.0490 H        1  FORM  0.3954
   6 H6      -1.3799     0.0156     2.6177 H        1  FORM  0.4216
   7 H1       0.4426     2.1198     4.6472 H        1  FORM  0.1464
   8 C2       0.1878     1.2892     5.3065 C.2      1  FORM  0.4893
   9 O3      -0.1451     1.4566     6.4406 O.2      1  FORM -0.5557
  10 N4       0.2577     0.0895     4.6840 N.3      1  FORM -0.9291
  11 H5       0.7477     0.0089     3.8152 H        1  FORM  0.4461
  12 H6       0.2073    -0.7200     5.2645 H        1  FORM  0.3847
@BOND
   1    1    2 1 
   2    2    3 2 
   3    2    4 am
   4    4    5 1 
   5    4    6 1 
   6    7    8 1 
   7    8    9 2 
   8    8   10 am
   9   10   11 1 
  10   10   12 1 
@SUBSTRUCTURE
   1  FORM    1
@COMMENT
COMMENT FORMAMIDE DIMER, 1-HB
@MOLECULE
HB07A
    8     6    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.0675    -0.0558     1.0844 N.3      1  NH31 -1.0254
   2 H2      -0.5519     0.7484     1.4364 H        1  NH31  0.3309
   3 H3      -0.0197     0.0424     0.0877 H        1  NH31  0.3309
   4 H4       0.8717    -0.0179     1.4352 H        1  NH31  0.3636
   5 N1       1.9723    -1.9024     2.8540 N.3      2  NH32 -1.0253
   6 H2       1.9274    -2.0001     3.8510 H        2  NH32  0.3309
   7 H3       2.4582    -2.7055     2.5013 H        2  NH32  0.3309
   8 H4       1.0324    -1.9431     2.5056 H        2  NH32  0.3635
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    5    6 1 
   5    5    7 1 
   6    5    8 1 
@SUBSTRUCTURE
   1  NH31    1
   2  NH32    2
@COMMENT
COMMENT H2NH...HNH2, BIFURCATED DIMER
@MOLECULE
HB07B
    8     6    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0000     0.0000     1.0027 N.3      1  NH3 -1.0090
   2 H2       0.0000     0.0000     0.0000 H        1  NH3  0.3399
   3 H3       0.9579     0.0000     1.2995 H        1  NH3  0.3443
   4 H4      -0.4029     0.8686     1.3004 H        1  NH3  0.3399
   5 N1      -0.7899    -2.8819     2.6823 N.3      1  NH3 -1.0368
   6 H2      -0.5700    -2.0361     2.1857 H        1  NH3  0.3845
   7 H3      -1.1468    -3.5336     2.0084 H        1  NH3  0.3186
   8 H4      -1.5476    -2.6686     3.3041 H        1  NH3  0.3186
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    5    6 1 
   5    5    7 1 
   6    5    8 1 
@SUBSTRUCTURE
   1  NH3    1
@COMMENT
COMMENT H2NH...NH3 DIMER, NH...N = 179 deg
@MOLECULE
HB08A
    7     5    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0515    -0.0757     0.0320 N.3      1  NH3 -1.0289
   2 H2      -0.0054     0.0056     1.0300 H        1  NH3  0.3479
   3 H3       1.0238    -0.0634    -0.2137 H        1  NH3  0.3516
   4 H4      -0.3056    -0.9797    -0.2149 H        1  NH3  0.3517
   5 O1      -1.2826     1.8553    -1.8989 O.3      2  H2O -0.9336
   6 H2      -0.8784     1.2707    -1.2606 H        2  H2O  0.4951
   7 H3      -1.7297     2.5140    -1.3870 H        2  H2O  0.4162
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    5    6 1 
   5    5    7 1 
@SUBSTRUCTURE
   1  NH3    1
   2  H2O    2
@COMMENT
COMMENT HOH...NH3 DIMER
@MOLECULE
HB09A
   10     8    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0475    -0.0204     0.0654 C.3      1  METH -0.3018
   2 N2       0.0674     0.1375     1.5104 N.3      1  METH -0.8748
   3 H3       0.9072    -0.1292    -0.4467 H        1  METH  0.1462
   4 H4      -0.6525    -0.8923    -0.1486 H        1  METH  0.1857
   5 H5      -0.5575     0.8416    -0.3471 H        1  METH  0.1727
   6 H6       0.5401    -0.6489     1.9134 H        1  METH  0.3502
   7 H7       0.6112     0.9482     1.7365 H        1  METH  0.3458
   8 O1      -2.7822    -0.3095     2.3759 O.3      2  H2O -0.9348
   9 H2      -3.1758     0.5076     2.6470 H        2  H2O  0.4170
  10 H3      -1.8691    -0.1017     2.1848 H        2  H2O  0.4937
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 1 
   6    2    7 1 
   7    8    9 1 
   8    8   10 1 
@SUBSTRUCTURE
   1  METH    1
   2  H2O    2
@COMMENT
COMMENT HOH...NH2CH3 DIMER
@MOLECULE
HB10A
   16    14    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0177     0.0179     0.0033 C.3      1  ETHI -0.5707
   2 C2      -0.0677    -0.0953     1.4980 C.2      1  ETHI  0.7522
   3 O3       1.1055    -0.2107     2.0649 O.3      1  ETHI -0.7164
   4 O4      -1.1022    -0.0812     2.1074 O.2      1  ETHI -0.6254
   5 H5       0.6180     0.8812    -0.2594 H        1  ETHI  0.2069
   6 H6       0.5127    -0.8593    -0.3971 H        1  ETHI  0.2069
   7 H7      -0.9726     0.1109    -0.4159 H        1  ETHI  0.2089
   8 H8       1.0175    -0.2814     3.0241 H        1  ETHI  0.5376
   9 C1      -0.3978    -0.5049     6.9291 C.3      1  ETHI -0.5707
  10 C2      -0.3124    -0.3919     5.4344 C.2      1  ETHI  0.7522
  11 O3      -1.4856    -0.2765     4.8675 O.3      1  ETHI -0.7164
  12 O4       0.7220    -0.4062     4.8250 O.2      1  ETHI -0.6254
  13 H5      -0.8909     0.3733     7.3295 H        1  ETHI  0.2069
  14 H6      -0.9998    -1.3670     7.1920 H        1  ETHI  0.2069
  15 H7       0.5924    -0.5998     7.3481 H        1  ETHI  0.2089
  16 H8      -1.3976    -0.2060     3.9083 H        1  ETHI  0.5376
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    4 2 
   7    3    8 1 
   8    9   10 1 
   9    9   13 1 
  10    9   14 1 
  11    9   15 1 
  12   10   11 1 
  13   10   12 2 
  14   11   16 1 
@SUBSTRUCTURE
   1  ETHI    1
@COMMENT
COMMENT H3CCOOH...HOOCCH3 CYCLIC DIMER
@MOLECULE
HB11A
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.1413    -0.0068     0.0530 C.3      1  ETHI -0.5675
   2 C2      -0.0577    -0.0700     1.5517 C.2      1  ETHI  0.7400
   3 O3      -1.2463    -0.0751     2.1200 O.3      1  ETHI -0.7221
   4 O4       0.9662    -0.1113     2.1688 O.2      1  ETHI -0.6007
   5 H5      -0.6866    -0.8685    -0.3146 H        1  ETHI  0.2051
   6 H6      -0.6905     0.8793    -0.2438 H        1  ETHI  0.2028
   7 H7       0.8522     0.0115    -0.3690 H        1  ETHI  0.2070
   8 H8      -1.1493    -0.1253     3.0766 H        1  ETHI  0.5199
   9 O1      -0.2674    -0.2313     4.7523 O.3      2  H2O -0.9132
  10 H2      -0.1937     0.5271     5.3162 H        2  H2O  0.4460
  11 H3       0.5397    -0.2669     4.2452 H        2  H2O  0.4827
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    4 2 
   7    3    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  ETHI    1
   2  H2O    2
@COMMENT
COMMENT H2CCOOH...OHH DIMER
@MOLECULE
HB12A
   12    11    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0264    -0.1664     0.0604 N.3      1  IMIZ -0.7495
   2 C2       0.0498     0.0021     1.3956 C.2      1  IMIZ  0.2576
   3 N3       1.2456     0.1770     1.8522 N.2      1  IMIZ -0.5223
   4 C4       2.0589     0.1203     0.7508 C.2      1  IMIZ -0.0616
   5 C5       1.3255    -0.0910    -0.3652 C.2      1  IMIZ -0.0190
   6 H6      -0.7834    -0.3165    -0.5050 H        1  IMIZ  0.4748
   7 H7      -0.8435    -0.0126     1.9863 H        1  IMIZ  0.2004
   8 H8       3.1197     0.2354     0.8340 H        1  IMIZ  0.1897
   9 H9       1.5962    -0.1923    -1.3940 H        1  IMIZ  0.2089
  10 O1      -2.4718    -0.6163    -1.5919 O.3      2  H2O -0.8866
  11 H2      -3.0412     0.0521    -1.9490 H        2  H2O  0.4538
  12 H3      -2.8941    -1.4468    -1.7659 H        2  H2O  0.4538
@BOND
   1    1    2 am
   2    1    5 1 
   3    1    6 1 
   4    2    3 2 
   5    2    7 1 
   6    3    4 1 
   7    4    5 2 
   8    4    8 1 
   9    5    9 1 
  10   10   11 1 
  11   10   12 1 
@SUBSTRUCTURE
   1  IMIZ    1
   2  H2O    2
@COMMENT
COMMENT IMIDAZOLE...OH2 DIMER
@MOLECULE
HB12B
   12    11    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0593    -0.1169     0.0950 N.3      1  IMIZ -0.7121
   2 C2       0.3044     0.1328     1.3940 C.2      1  IMIZ  0.2862
   3 N3       1.5696     0.2344     1.6339 N.2      1  IMIZ -0.5841
   4 C4       2.1914     0.0426     0.4259 C.2      1  IMIZ -0.0298
   5 C5       1.2751    -0.1765    -0.5399 C.2      1  IMIZ -0.0200
   6 H6      -0.8349    -0.2294    -0.3231 H        1  IMIZ  0.4037
   7 H7      -0.4709     0.2344     2.1248 H        1  IMIZ  0.2405
   8 H8       3.2565     0.0757     0.3342 H        1  IMIZ  0.2058
   9 H9       1.3655    -0.3640    -1.5876 H        1  IMIZ  0.2253
  10 O1       1.0133     0.8049     4.4974 O.3      2  H2O -0.9253
  11 H2       1.4766     0.7654     3.6646 H        2  H2O  0.4871
  12 H3       1.2917     0.0319     4.9684 H        2  H2O  0.4228
@BOND
   1    1    2 am
   2    1    5 1 
   3    1    6 1 
   4    2    3 2 
   5    2    7 1 
   6    3    4 1 
   7    4    5 2 
   8    4    8 1 
   9    5    9 1 
  10   10   11 1 
  11   10   12 1 
@SUBSTRUCTURE
   1  IMIZ    1
   2  H2O    2
@COMMENT
COMMENT HOH...IMIDAZOLE DIMER
@MOLECULE
HB13A
   19    19    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0195    -0.0002    -0.0087 C.2      1  INDW  0.3149
   2 C2      -0.0041    -0.0002     1.3934 C.2      1  INDW -0.0344
   3 C3       1.3817    -0.0022     1.7868 C.2      1  INDW -0.2819
   4 C4       2.1056    -0.0033     0.6467 C.2      1  INDW  0.0672
   5 N5       1.2774    -0.0021    -0.4429 N.3      1  INDW -0.8625
   6 C6      -1.2193     0.0016     2.0870 C.2      1  INDW -0.2019
   7 C7      -2.3960     0.0034     1.3762 C.2      1  INDW -0.2246
   8 C8      -2.3892     0.0033    -0.0288 C.2      1  INDW -0.2121
   9 C9      -1.2104     0.0016    -0.7357 C.2      1  INDW -0.2200
  10 H10      1.7711    -0.0028     2.7845 H        1  INDW  0.1975
  11 H11      3.1684    -0.0049     0.5154 H        1  INDW  0.2096
  12 H12      1.5638    -0.0027    -1.3983 H        1  INDW  0.4646
  13 H13     -1.2323     0.0017     3.1631 H        1  INDW  0.1970
  14 H14     -3.3370     0.0048     1.8971 H        1  INDW  0.1866
  15 H15     -3.3254     0.0047    -0.5590 H        1  INDW  0.1873
  16 H16     -1.2018     0.0016    -1.8114 H        1  INDW  0.1910
  17 O1       1.7429    -0.0033    -3.4578 O.3      2  H2O -0.8823
  18 H2       1.5505     0.7550    -3.9930 H        2  H2O  0.4519
  19 H3       1.5484    -0.7613    -3.9925 H        2  H2O  0.4519
@BOND
   1    1    2 2 
   2    1    5 1 
   3    1    9 1 
   4    2    3 1 
   5    2    6 1 
   6    3    4 2 
   7    3   10 1 
   8    4    5 1 
   9    4   11 1 
  10    5   12 1 
  11    6    7 2 
  12    6   13 1 
  13    7    8 1 
  14    7   14 1 
  15    8    9 2 
  16    8   15 1 
  17    9   16 1 
  18   17   18 1 
  19   17   19 1 
@SUBSTRUCTURE
   1  INDW    1
   2  H2O    2
@COMMENT
COMMENT INDOLE...OH2 DIMER
@MOLECULE
HB14A
   13    12    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1      -0.8176     0.0458    -0.5932 H        1  PYRR  0.4643
   2 N2      -0.0133     0.0722    -0.0038 N.3      1  PYRR -0.7389
   3 C3       1.2775     0.0622    -0.4318 C.2      1  PYRR  0.0209
   4 C4       2.0918     0.1085     0.6564 C.2      1  PYRR -0.2698
   5 C5      -0.0347     0.1245     1.3550 C.2      1  PYRR  0.0206
   6 C6       1.2484     0.1485     1.8048 C.2      1  PYRR -0.2696
   7 H7       1.5113     0.0230    -1.4755 H        1  PYRR  0.1937
   8 H8       3.1632     0.1135     0.6434 H        1  PYRR  0.1835
   9 H9      -0.9609     0.1403     1.8910 H        1  PYRR  0.1929
  10 H10      1.5574     0.1897     2.8299 H        1  PYRR  0.1834
  11 O1      -2.4943    -0.0053    -1.8009 O.3      2  H2O -0.8833
  12 H2      -2.9806     0.7400    -2.1268 H        2  H2O  0.4512
  13 H3      -2.9714    -0.7759    -2.0780 H        2  H2O  0.4512
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    5 1 
   4    3    4 2 
   5    3    7 1 
   6    4    6 1 
   7    4    8 1 
   8    5    6 2 
   9    5    9 1 
  10    6   10 1 
  11   11   12 1 
  12   11   13 1 
@SUBSTRUCTURE
   1  PYRR    1
   2  H2O    2
@COMMENT
COMMENT PYRROLE...OH2 DIMER
@MOLECULE
HB15A
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0000     0.0108     0.0053 C.3      1  NC02 -0.3729
   2 N2      -0.0043     0.0083     1.5035 N.3      1  NC02 -0.8898
   3 H3       1.0250     0.0138    -0.3288 H        1  NC02  0.2573
   4 H4      -0.4999    -0.8819    -0.3346 H        1  NC02  0.2573
   5 H5      -0.5155     0.8908    -0.3445 H        1  NC02  0.2559
   6 H6       0.4549     0.8270     1.8755 H        1  NC02  0.4552
   7 H7      -0.9451     0.0048     1.8702 H        1  NC02  0.4551
   8 H8       0.4801    -0.8188     1.8704 H        1  NC02  0.5333
   9 O1       1.3560    -2.3133     2.3241 O.3      2  H2O -0.9190
  10 H2       0.9719    -3.1601     2.5224 H        2  H2O  0.4838
  11 H3       2.2817    -2.3912     2.5265 H        2  H2O  0.4838
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    2    6 1 
   6    2    7 1 
   7    2    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  NC02    1
   2  H2O    2
@COMMENT
COMMENT METHYL AMMONIUM... OH2 DIMER
@MOLECULE
HB16A
   10     8    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       1.0126     0.0631    -0.3788 H        1  AN02  0.1320
   2 C2       0.0004     0.0219     0.0084 C.3      1  AN02 -0.5485
   3 C3      -0.0228     0.0210     1.5509 C.2      1  AN02  0.7493
   4 O4       1.0740     0.0679     2.1194 O.2      1  AN02 -0.7573
   5 O5      -1.1521    -0.0269     2.0575 O.3      1  AN02 -0.7602
   6 H6      -0.4937    -0.8724    -0.3639 H        1  AN02  0.1301
   7 H7      -0.5644     0.8733    -0.3639 H        1  AN02  0.1301
   8 O1      -0.1233     0.0174     4.7510 O.3      2  H2O -0.9953
   9 H2      -0.8164    -0.0121     4.0933 H        2  H2O  0.4612
  10 H3       0.6172     0.0490     4.1481 H        2  H2O  0.4585
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    6 1 
   4    2    7 1 
   5    3    4 2 
   6    3    5 1 
   7    8    9 1 
   8    8   10 1 
@SUBSTRUCTURE
   1  AN02    1
   2  H2O    2
@COMMENT
COMMENT OHH...(-)O2CCH3 DIMER, BIDENTATE
@MOLECULE
HB17A
   14    13    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.8058     0.8768     0.0477 C.2      1  PYRI  0.0832
   2 C2      -0.5534     1.1358    -0.0011 C.2      1  PYRI -0.2609
   3 C3      -0.9036    -1.2208     0.0104 C.2      1  PYRI -0.2690
   4 C4       0.4715    -1.3669     0.0588 C.2      1  PYRI  0.0924
   5 N5       1.3104    -0.3454     0.0759 N.2      1  PYRI -0.5834
   6 C6      -1.4250     0.0615    -0.0203 C.2      1  PYRI -0.1357
   7 H7       1.5205     1.6797     0.0665 H        1  PYRI  0.2275
   8 H8      -0.9111     2.1482    -0.0219 H        1  PYRI  0.2174
   9 H9      -1.5408    -2.0853    -0.0018 H        1  PYRI  0.2158
  10 H10      0.9148    -2.3466     0.0851 H        1  PYRI  0.2080
  11 H11     -2.4880     0.2191    -0.0575 H        1  PYRI  0.2192
  12 O1       4.1633     0.6162     0.2019 O.3      2  H2O -0.9228
  13 H2       3.3789     0.0775     0.2577 H        2  H2O  0.4859
  14 H3       4.4946     0.4798    -0.6747 H        2  H2O  0.4223
@BOND
   1    1    2 2 
   2    1    5 1 
   3    1    7 1 
   4    2    6 1 
   5    2    8 1 
   6    3    4 1 
   7    3    6 2 
   8    3    9 1 
   9    4    5 2 
  10    4   10 1 
  11    6   11 1 
  12   12   13 1 
  13   12   14 1 
@SUBSTRUCTURE
   1  PYRI    1
   2  H2O    2
@COMMENT
COMMENT HOH...PYRIDINE DIMER
@MOLECULE
HB18A
   12    11    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -0.0097    -0.0033    -0.0105 O.3      1  FURA -0.5673
   2 C2      -0.0162    -0.0017     1.3385 C.2      1  FURA  0.0992
   3 C3       1.2344     0.0028     1.8133 C.2      1  FURA -0.2704
   4 C4       2.0952     0.0033     0.6565 C.2      1  FURA -0.2781
   5 C5       1.2795    -0.0013    -0.4036 C.2      1  FURA  0.1178
   6 H6      -0.9801    -0.0072     1.7975 H        1  FURA  0.2468
   7 H7       1.5266     0.0042     2.8427 H        1  FURA  0.2161
   8 H8       3.1653     0.0060     0.6393 H        1  FURA  0.2165
   9 H9       1.4508    -0.0038    -1.4577 H        1  FURA  0.2195
  10 O1      -3.0353     0.0530    -0.0491 O.3      2  H2O -0.8967
  11 H2      -3.2310     0.9563    -0.2567 H        2  H2O  0.4316
  12 H3      -2.1890    -0.1165    -0.4435 H        2  H2O  0.4649
@BOND
   1    1    2 1 
   2    1    5 1 
   3    2    3 2 
   4    2    6 1 
   5    3    4 1 
   6    3    7 1 
   7    4    5 2 
   8    4    8 1 
   9    5    9 1 
  10   10   11 1 
  11   10   12 1 
@SUBSTRUCTURE
   1  FURA    1
   2  H2O    2
@COMMENT
COMMENT HOH...FURAN DIMER
@MOLECULE
HB19A
   12    11    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.6837     1.4948     0.4369 S.3      1  THIO  0.2767
   2 C2       0.0345     0.4616     1.6578 C.2      1  THIO -0.4153
   3 C3       1.8935     0.3292     0.0386 C.2      1  THIO -0.4112
   4 C4       0.7137    -0.6981     1.7450 C.2      1  THIO -0.1911
   5 C5       1.7959    -0.7751     0.8007 C.2      1  THIO -0.1708
   6 H6      -0.8060     0.7748     2.2429 H        1  THIO  0.2429
   7 H7       2.6051     0.5301    -0.7360 H        1  THIO  0.2393
   8 H8       0.4761    -1.4756     2.4461 H        1  THIO  0.2190
   9 H9       2.4523    -1.6196     0.7129 H        1  THIO  0.2178
  10 O1      -1.5918    -1.2409    -1.1704 O.3      2  H2O -0.8918
  11 H2      -1.0703    -1.2171    -0.3789 H        2  H2O  0.4480
  12 H3      -1.3710    -0.4428    -1.6304 H        2  H2O  0.4364
@BOND
   1    1    2 1 
   2    1    3 1 
   3    2    4 2 
   4    2    6 1 
   5    3    5 2 
   6    3    7 1 
   7    4    5 1 
   8    4    8 1 
   9    5    9 1 
  10   10   11 1 
  11   10   12 1 
@SUBSTRUCTURE
   1  THIO    1
   2  H2O    2
@COMMENT
COMMENT HOH...THIOPHENE DIMER
@MOLECULE
HB20A
   15    14    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0064    -0.0130     0.0198 C.2      1  PYRI  0.0786
   2 C2       0.0056     0.0002     1.3979 C.2      1  PYRI -0.2686
   3 C3       2.3785     0.0068     1.3351 C.2      1  PYRI -0.2649
   4 C4       2.3104    -0.0079    -0.0390 C.2      1  PYRI  0.1014
   5 N5       1.1354    -0.0170    -0.6766 N.2      1  PYRI -0.0952
   6 C6       1.2099     0.0112     2.0772 C.2      1  PYRI -0.1484
   7 H7      -0.8961    -0.0283    -0.5756 H        1  PYRI  0.3049
   8 H8      -0.9321     0.0005     1.9202 H        1  PYRI  0.2390
   9 H9       3.3427     0.0139     1.8065 H        1  PYRI  0.2356
  10 H10      3.1612    -0.0129    -0.6874 H        1  PYRI  0.2620
  11 H11      1.2383     0.0214     3.1505 H        1  PYRI  0.2305
  12 O1       1.1201    -0.0261    -1.9678 O.3      1  PYRI -0.6579
  13 O1      -1.5656    -0.4280    -2.8637 O.3      2  H2O -0.9350
  14 H2      -1.7491     0.3079    -3.4310 H        2  H2O  0.4240
  15 H3      -0.6172    -0.4099    -2.7351 H        2  H2O  0.4942
@BOND
   1    1    2 2 
   2    1    5 1 
   3    1    7 1 
   4    2    6 1 
   5    2    8 1 
   6    3    4 1 
   7    3    6 2 
   8    3    9 1 
   9    4    5 2 
  10    4   10 1 
  11    5   12 1 
  12    6   11 1 
  13   13   14 1 
  14   13   15 1 
@SUBSTRUCTURE
   1  PYRI    1
   2  H2O    2
@COMMENT
COMMENT HOH...PYRIDINE N-OXIDE DIMER
@MOLECULE
HB21A
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0047    -0.0001    -0.0030 C.2      1  MEFR  0.5572
   2 O2       0.0167    -0.0082     1.3041 O.3      1  MEFR -0.5623
   3 C3       1.2845     0.0014     1.9570 C.3      1  MEFR -0.2116
   4 O4       0.9566     0.0149    -0.7149 O.2      1  MEFR -0.5541
   5 H5      -1.0140    -0.0088    -0.3726 H        1  MEFR  0.1872
   6 H6       1.8564    -0.8711     1.6808 H        1  MEFR  0.2030
   7 H7       1.8376     0.8893     1.6924 H        1  MEFR  0.2036
   8 H8       1.0651    -0.0081     3.0120 H        1  MEFR  0.1921
   9 O1       3.8864     0.0634    -0.0936 O.3      2  H2O -0.9260
  10 H2       4.4508     0.0983    -0.8530 H        2  H2O  0.4286
  11 H3       2.9981     0.0463    -0.4330 H        2  H2O  0.4824
@BOND
   1    1    2 1 
   2    1    4 2 
   3    1    5 1 
   4    2    3 1 
   5    3    6 1 
   6    3    7 1 
   7    3    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  MEFR    1
   2  H2O    2
@COMMENT
COMMENT HOH...METHYL FORMATE (=O) DIMER
@MOLECULE
HB21B
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0143    -0.0075    -0.0216 C.2      1  MEFR  0.5333
   2 O2       0.0017    -0.0091     1.3040 O.3      1  MEFR -0.6010
   3 C3       1.2644     0.0040     1.9550 C.3      1  MEFR -0.1905
   4 O4       0.9908     0.0145    -0.6881 O.2      1  MEFR -0.5216
   5 H5      -0.9988    -0.0286    -0.4020 H        1  MEFR  0.2144
   6 H6       1.8379    -0.8682     1.6784 H        1  MEFR  0.1916
   7 H7       1.8142     0.8948     1.6895 H        1  MEFR  0.1895
   8 H8       1.0530    -0.0058     3.0125 H        1  MEFR  0.1848
   9 O1      -3.0113    -0.1820     1.3027 O.3      2  H2O -0.8954
  10 H2      -3.4578     0.6000     1.5970 H        2  H2O  0.4337
  11 H3      -2.1821    -0.1945     1.7639 H        2  H2O  0.4613
@BOND
   1    1    2 1 
   2    1    4 2 
   3    1    5 1 
   4    2    3 1 
   5    3    6 1 
   6    3    7 1 
   7    3    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  MEFR    1
   2  H2O    2
@COMMENT
COMMENT HOH...METHYL FORMATE (-O-) DIMER
@MOLECULE
HB22A
    7     5    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0013    -0.0009    -0.0070 C.2      1  FORM  0.1314
   2 O2      -0.0040     0.0008     1.1819 O.2      1  FORM -0.4498
   3 H3       0.9279    -0.0104    -0.5766 H        1  FORM  0.1776
   4 H4      -0.9259     0.0068    -0.5802 H        1  FORM  0.1541
   5 O1       2.9493     0.0101     1.2591 O.3      2  H2O -0.9129
   6 H2       3.3426    -0.7160     1.7226 H        2  H2O  0.4299
   7 H3       2.0615     0.0749     1.5931 H        2  H2O  0.4697
@BOND
   1    1    2 2 
   2    1    3 1 
   3    1    4 1 
   4    5    6 1 
   5    5    7 1 
@SUBSTRUCTURE
   1  FORM    1
   2  H2O    2
@COMMENT
COMMENT HOH...FORMALDEHYDE DIMER
@MOLECULE
HB23A
   13    11    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0005     0.0130    -0.0006 C.3      1  ACET -0.5785
   2 C2       0.0053     0.0029     1.5109 C.2      1  ACET  0.5400
   3 C3       1.3546    -0.0053     2.1916 C.3      1  ACET -0.5991
   4 O4      -1.0182    -0.0006     2.1312 O.2      1  ACET -0.5473
   5 H5       0.5836    -0.8173    -0.3873 H        1  ACET  0.1875
   6 H6      -1.0146    -0.0512    -0.3663 H        1  ACET  0.2107
   7 H7       0.4603     0.9268    -0.3659 H        1  ACET  0.1891
   8 H8       1.9721     0.8054     1.8168 H        1  ACET  0.1821
   9 H9       1.2366     0.0847     3.2617 H        1  ACET  0.2400
  10 H10      1.8711    -0.9334     1.9627 H        1  ACET  0.1904
  11 O1      -0.6905    -0.0404     5.0919 O.3      2  H2O -0.9199
  12 H2      -1.1386     0.7230     5.4283 H        2  H2O  0.4256
  13 H3      -0.9632    -0.1115     4.1825 H        2  H2O  0.4792
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    4 2 
   7    3    8 1 
   8    3    9 1 
   9    3   10 1 
  10   11   12 1 
  11   11   13 1 
@SUBSTRUCTURE
   1  ACET    1
   2  H2O    2
@COMMENT
COMMENT HOH...ACETONE DIMER
@MOLECULE
HB24A
    8     6    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0106     0.0354    -0.0324 C.3      1  CH3F -0.0865
   2 F2       0.0279     0.0200     1.3440 F        1  CH3F -0.4091
   3 H3      -0.4855    -0.8594    -0.3795 H        1  CH3F  0.1648
   4 H4       1.0311     0.0589    -0.3869 H        1  CH3F  0.1628
   5 H5      -0.5247     0.9142    -0.3577 H        1  CH3F  0.1851
   6 O1      -1.7599     2.3123     1.7762 O.3      2  H2O -0.9057
   7 H2      -1.2494     1.5258     1.9218 H        2  H2O  0.4584
   8 H3      -1.3481     2.9827     2.3033 H        2  H2O  0.4302
@BOND
   1    1    2 1 
   2    1    3 1 
   3    1    4 1 
   4    1    5 1 
   5    6    7 1 
   6    6    8 1 
@SUBSTRUCTURE
   1  CH3F    1
   2  H2O    2
@COMMENT
COMMENT HOH...FCH3 DIMER
@MOLECULE
HB25A
   10     8    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.0019     0.0362     0.0021 N.3      1  IM01 -0.8915
   2 C2       0.0027     0.0112     1.3582 C.2      1  IM01  0.3484
   3 N3       1.0617    -0.0167     2.0451 N.2      1  IM01 -0.7589
   4 H4       0.8626    -0.0794     3.0241 H        1  IM01  0.3359
   5 H5       0.8708     0.2352    -0.4457 H        1  IM01  0.4304
   6 H6      -0.8200     0.3619    -0.4584 H        1  IM01  0.3732
   7 H7      -0.9891    -0.0165     1.7927 H        1  IM01  0.1698
   8 O1       3.0259     0.4737    -0.0762 O.3      2  H2O -0.9280
   9 H2       3.5288    -0.3164    -0.2189 H        2  H2O  0.4284
  10 H3       2.6464     0.3757     0.7977 H        2  H2O  0.4925
@BOND
   1    1    2 am
   2    1    5 1 
   3    1    6 1 
   4    2    3 2 
   5    2    7 1 
   6    3    4 1 
   7    8    9 1 
   8    8   10 1 
@SUBSTRUCTURE
   1  IM01    1
   2  H2O    2
@COMMENT
COMMENT FORMAMIDINE...WATER CYCLIC DIMER
@MOLECULE
HB26A
    8     6    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.0140     0.0224    -0.0079 N.2      1  IM03 -0.6188
   2 C2      -0.0104     0.0352     1.2439 C.2      1  IM03 -0.0841
   3 H3       0.9148     0.0175    -0.3929 H        1  IM03  0.3482
   4 H4       0.8866     0.0379     1.8504 H        1  IM03  0.1653
   5 H5      -0.9526     0.0454     1.7679 H        1  IM03  0.2037
   6 O1      -2.9990     0.1671    -0.2256 O.3      2  H2O -0.9231
   7 H2      -3.3009    -0.6695    -0.5505 H        2  H2O  0.4227
   8 H3      -2.0717     0.1999    -0.4440 H        2  H2O  0.4861
@BOND
   1    1    2 2 
   2    1    3 1 
   3    2    4 1 
   4    2    5 1 
   5    6    7 1 
   6    6    8 1 
@SUBSTRUCTURE
   1  IM03    1
   2  H2O    2
@COMMENT
COMMENT HOH...FORMALDEHYDEIMIME DIMER
@MOLECULE
HB27A
   12    10    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0038     0.0039    -0.0024 N.3      1  IM05 -0.9132
   2 C2       0.0034     0.0062     1.3772 C.2      1  IM05  0.6980
   3 N3       0.9921     0.0058     2.1576 N.2      1  IM05 -0.7373
   4 N4      -1.2907    -0.0020     1.9035 N.3      1  IM05 -0.9063
   5 H5       0.8920     0.1700    -0.4225 H        1  IM05  0.3653
   6 H6      -0.7319     0.5343    -0.4258 H        1  IM05  0.4178
   7 H7       1.8611     0.0991     1.6657 H        1  IM05  0.3105
   8 H8      -1.2610    -0.1651     2.8892 H        1  IM05  0.3881
   9 H9      -1.8893    -0.6618     1.4472 H        1  IM05  0.3763
  10 O1      -2.4327     1.9679    -0.0592 O.3      2  H2O -0.9125
  11 H2      -2.2815     1.6457     0.8248 H        2  H2O  0.4762
  12 H3      -2.3402     2.9098    -0.0160 H        2  H2O  0.4370
@BOND
   1    1    2 am
   2    1    5 1 
   3    1    6 1 
   4    2    3 2 
   5    2    4 am
   6    3    7 1 
   7    4    8 1 
   8    4    9 1 
   9   10   11 1 
  10   10   12 1 
@SUBSTRUCTURE
   1  IM05    1
   2  H2O    2
@COMMENT
COMMENT GUANIDINE...OHH DIMER
@MOLECULE
HB28A
   13    11    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0020     0.0013     0.0065 C.2      1  NC06  1.0059
   2 N2      -0.0015    -0.0006     1.3319 N.2      1  NC06 -0.9103
   3 N3       1.1429     0.0021    -0.6573 N.3      1  NC06 -0.9331
   4 N4      -1.1354     0.0024    -0.6632 N.3      1  NC06 -0.9331
   5 H5       0.8459    -0.0012     1.8549 H        1  NC06  0.4403
   6 H6      -0.8516    -0.0013     1.8505 H        1  NC06  0.4403
   7 H7       2.0199     0.0010    -0.1867 H        1  NC06  0.4336
   8 H8       1.1343     0.0037    -1.6589 H        1  NC06  0.4870
   9 H9      -2.0149     0.0016    -0.1973 H        1  NC06  0.4336
  10 H10     -1.1216     0.0037    -1.6648 H        1  NC06  0.4870
  11 O1       0.0116     0.0087    -3.4049 O.3      2  H2O -0.9107
  12 H2       0.0134     0.7693    -3.9759 H        2  H2O  0.4797
  13 H3       0.0131    -0.7477    -3.9814 H        2  H2O  0.4798
@BOND
   1    1    2 2 
   2    1    3 am
   3    1    4 am
   4    2    5 1 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    4    9 1 
   9    4   10 1 
  10   11   12 1 
  11   11   13 1 
@SUBSTRUCTURE
   1  NC06    1
   2  H2O    2
@COMMENT
COMMENT GUANIDINIUM CATION...OHH DIMER
@MOLECULE
HB29A
   17    16    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0212     0.0107    -0.0876 C.2      1  ANIL  0.3052
   2 C2      -0.0861     0.0241     1.3058 C.2      1  ANIL -0.2626
   3 C3       1.0712    -0.0025     2.0624 C.2      1  ANIL -0.1778
   4 C4       2.3178    -0.0448     1.4581 C.2      1  ANIL -0.2367
   5 C5       2.3843    -0.0582     0.0741 C.2      1  ANIL -0.1781
   6 C6       1.2339    -0.0307    -0.6935 C.2      1  ANIL -0.2589
   7 N7      -1.1818     0.0873    -0.8502 N.3      1  ANIL -0.9328
   8 H8      -1.0484     0.0583     1.7852 H        1  ANIL  0.1880
   9 H9       0.9962     0.0091     3.1361 H        1  ANIL  0.1903
  10 H10      3.2144    -0.0661     2.0506 H        1  ANIL  0.1889
  11 H11      3.3414    -0.0904    -0.4170 H        1  ANIL  0.1937
  12 H12      1.3036    -0.0346    -1.7680 H        1  ANIL  0.1875
  13 H13     -2.0070    -0.2451    -0.3949 H        1  ANIL  0.4206
  14 H14     -1.0963    -0.2853    -1.7708 H        1  ANIL  0.3523
  15 O1      -3.6885    -0.9692     0.8229 O.3      2  H2O -0.8743
  16 H2      -4.2737    -0.3401     1.2229 H        2  H2O  0.4473
  17 H3      -3.5825    -1.6675     1.4549 H        2  H2O  0.4472
@BOND
   1    1    2 1 
   2    1    6 2 
   3    1    7 1 
   4    2    3 2 
   5    2    8 1 
   6    3    4 1 
   7    3    9 1 
   8    4    5 2 
   9    4   10 1 
  10    5    6 1 
  11    5   11 1 
  12    6   12 1 
  13    7   13 1 
  14    7   14 1 
  15   15   16 1 
  16   15   17 1 
@SUBSTRUCTURE
   1  ANIL    1
   2  H2O    2
@COMMENT
COMMENT ANILINE...OHH DIMER
@MOLECULE
HB29B
   17    16    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0938     0.2785     0.0484 C.2      1  ANIL  0.2790
   2 C2       0.0710     0.1383     1.4317 C.2      1  ANIL -0.2495
   3 C3       1.2360    -0.1458     2.1226 C.2      1  ANIL -0.1823
   4 C4       2.4393    -0.2929     1.4519 C.2      1  ANIL -0.2261
   5 C5       2.4609    -0.1497     0.0741 C.2      1  ANIL -0.1822
   6 C6       1.3013     0.1343    -0.6261 C.2      1  ANIL -0.2496
   7 N7      -1.0782     0.6202    -0.6528 N.3      1  ANIL -0.9195
   8 H8      -0.8568     0.2565     1.9648 H        1  ANIL  0.2002
   9 H9       1.1998    -0.2528     3.1923 H        1  ANIL  0.2041
  10 H10      3.3416    -0.5144     1.9918 H        1  ANIL  0.2002
  11 H11      3.3858    -0.2598    -0.4638 H        1  ANIL  0.2041
  12 H12      1.3319     0.2491    -1.6960 H        1  ANIL  0.2000
  13 H13     -1.9128     0.3050    -0.2022 H        1  ANIL  0.3701
  14 H14     -1.0754     0.3061    -1.6016 H        1  ANIL  0.3700
  15 O1      -1.7108     3.6383    -1.0004 O.3      2  H2O -0.9260
  16 H2      -1.0140     4.1298    -0.5885 H        2  H2O  0.4227
  17 H3      -1.4792     2.7223    -0.8760 H        2  H2O  0.4848
@BOND
   1    1    2 1 
   2    1    6 2 
   3    1    7 1 
   4    2    3 2 
   5    2    8 1 
   6    3    4 1 
   7    3    9 1 
   8    4    5 2 
   9    4   10 1 
  10    5    6 1 
  11    5   11 1 
  12    6   12 1 
  13    7   13 1 
  14    7   14 1 
  15   15   16 1 
  16   15   17 1 
@SUBSTRUCTURE
   1  ANIL    1
   2  H2O    2
@COMMENT
COMMENT HOH...ANILINE DIMER
@MOLECULE
HB30A
   12    10    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0080     0.0152     0.0063 H        1  DIME  0.1515
   2 C2      -0.0080    -0.0098     1.0933 C.3      1  DIME -0.1639
   3 H3       1.0083    -0.0025     1.4613 H        1  DIME  0.1812
   4 H4      -0.4949    -0.9273     1.4148 H        1  DIME  0.1488
   5 O5      -0.6550     1.1114     1.6153 O.3      1  DIME -0.6205
   6 C6      -1.9897     1.2379     1.2197 C.3      1  DIME -0.1727
   7 H7      -2.0746     1.2960     0.1374 H        1  DIME  0.1514
   8 H8      -2.5825     0.3979     1.5737 H        1  DIME  0.1493
   9 H9      -2.3691     2.1522     1.6520 H        1  DIME  0.1927
  10 O1       0.0659     3.9170     2.1514 O.3      2  H2O -0.9219
  11 H2       0.1837     3.9456     3.0904 H        2  H2O  0.4235
  12 H3       0.0101     2.9922     1.9348 H        2  H2O  0.4805
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    2    5 1 
   5    5    6 1 
   6    6    7 1 
   7    6    8 1 
   8    6    9 1 
   9   10   11 1 
  10   10   12 1 
@SUBSTRUCTURE
   1  DIME    1
   2  H2O    2
@COMMENT
COMMENT HOH...O(CH3)2 DIMER
@MOLECULE
HB31A
    6     4    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -0.0208    -0.1591    -0.0053 S.3      1  RS01 -0.2805
   2 H2      -0.1477    -0.3600     1.2998 H        1  RS01  0.1051
   3 H3       1.3044    -0.0948     0.0196 H        1  RS01  0.1596
   4 O1       3.5904     0.0424    -0.1251 O.3      2  H2O -0.8715
   5 H2       3.9936     0.8640    -0.3715 H        2  H2O  0.4436
   6 H3       4.0686    -0.6303    -0.5910 H        2  H2O  0.4436
@BOND
   1    1    2 1 
   2    1    3 1 
   3    4    5 1 
   4    4    6 1 
@SUBSTRUCTURE
   1  RS01    1
   2  H2O    2
@COMMENT
COMMENT SHH...OHH DIMER
@MOLECULE
HB32A
   12    10    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0304    -0.0910     0.0196 S.3      1  SR03  0.0755
   2 C2       0.0288    -0.1633     1.8271 C.3      1  SR03 -0.6426
   3 C3       1.8069    -0.0470    -0.3126 C.3      1  SR03 -0.6336
   4 H4      -1.0061    -0.1931     2.1383 H        1  SR03  0.2303
   5 H5       0.5033     0.7132     2.2503 H        1  SR03  0.1868
   6 H6       0.5330    -1.0544     2.1796 H        1  SR03  0.1868
   7 H7       1.9376    -0.0020    -1.3859 H        1  SR03  0.1982
   8 H8       2.2949    -0.9386     0.0608 H        1  SR03  0.1903
   9 H9       2.2643     0.8284     0.1312 H        1  SR03  0.1903
  10 O1      -3.3076    -0.1645     0.6048 O.3      2  H2O -0.8760
  11 H2      -2.9966    -0.8914     0.0814 H        2  H2O  0.4470
  12 H3      -3.0150     0.6097     0.1422 H        2  H2O  0.4471
@BOND
   1    1    2 1 
   2    1    3 1 
   3    2    4 1 
   4    2    5 1 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    3    9 1 
   9   10   11 1 
  10   10   12 1 
@SUBSTRUCTURE
   1  SR03    1
   2  H2O    2
@COMMENT
COMMENT HOH...S(CH3)2 DIMER
@MOLECULE
HB33A
   13    11    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.0552    -0.1126     0.0734 S.3      1  MESS -0.0097
   2 S2       0.0695    -0.0556     2.1260 S.3      1  MESS  0.0343
   3 C3       1.8150    -0.1919    -0.3641 C.3      1  MESS -0.6337
   4 C4       0.3196     1.7052     2.5010 C.3      1  MESS -0.6571
   5 H5       0.2396     1.7950     3.5777 H        1  MESS  0.2025
   6 H6      -0.4401     2.3097     2.0288 H        1  MESS  0.2441
   7 H7       1.3033     2.0337     2.1951 H        1  MESS  0.1928
   8 H8       1.8599    -0.2837    -1.4425 H        1  MESS  0.2044
   9 H9       2.2772    -1.0569     0.0892 H        1  MESS  0.2138
  10 H10      2.3357     0.7065    -0.0642 H        1  MESS  0.2000
  11 O1      -1.9680     2.9510     0.0154 O.3      2  H2O -0.8875
  12 H2      -1.4135     2.2781    -0.3594 H        2  H2O  0.4606
  13 H3      -2.8177     2.5447     0.1202 H        2  H2O  0.4354
@BOND
   1    1    2 1 
   2    1    3 1 
   3    2    4 1 
   4    3    8 1 
   5    3    9 1 
   6    3   10 1 
   7    4    5 1 
   8    4    6 1 
   9    4    7 1 
  10   11   12 1 
  11   11   13 1 
@SUBSTRUCTURE
   1  MESS    1
   2  H2O    2
@COMMENT
COMMENT OHH...CH3SSCH3 CYCLIC DIMER
@MOLECULE
HB34A
   16    15    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0034    -0.0015    -0.0086 C.2      1  SR07 -0.2221
   2 C2       0.0005    -0.0120     1.3809 C.2      1  SR07 -0.1764
   3 C3       1.2122     0.0086    -0.6934 C.2      1  SR07 -0.1754
   4 S1      -1.5428    -0.0663    -0.9135 S.3      1  SR07 -0.0235
   5 C5       1.1976     0.0074     2.0794 C.2      1  SR07 -0.2009
   6 H6      -0.9335    -0.0359     1.9105 H        1  SR07  0.2290
   7 C7       2.4085     0.0274     0.0068 C.2      1  SR07 -0.2022
   8 H8       1.2150     0.0012    -1.7673 H        1  SR07  0.2295
   9 H9      -1.7617     1.2403    -1.0043 H        1  SR07  0.1123
  10 C10      2.4026     0.0299     1.3935 C.2      1  SR07 -0.2116
  11 H11      1.1880     0.0021     3.1543 H        1  SR07  0.2170
  12 H12      3.3402     0.0381    -0.5294 H        1  SR07  0.2170
  13 H13      3.3308     0.0455     1.9360 H        1  SR07  0.2172
  14 O1       1.4489    -3.6200     0.8168 O.3      2  H2O -0.8862
  15 H2       0.6113    -3.5150     0.3869 H        2  H2O  0.4327
  16 H3       1.7568    -2.7369     0.9713 H        2  H2O  0.4436
@BOND
   1    1    2 1 
   2    1    3 2 
   3    1    4 1 
   4    2    5 2 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    4    9 1 
   9    5   10 1 
  10    5   11 1 
  11    7   10 2 
  12    7   12 1 
  13   10   13 1 
  14   14   15 1 
  15   14   16 1 
@SUBSTRUCTURE
   1  SR07    1
   2  H2O    2
@COMMENT
COMMENT HOH...SHC6H5 DIMER
@MOLECULE
HB35A
   24    22    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0544    -0.0530     0.0445 C.3      1  TNMA -0.5871
   2 C2       0.0331    -0.0964     1.5589 C.2      1  TNMA  0.7349
   3 O3       1.0532    -0.1331     2.1988 O.2      1  TNMA -0.6260
   4 N4      -1.1847    -0.0952     2.1299 N.3      1  TNMA -0.8357
   5 C5      -1.3311    -0.0808     3.5664 C.3      1  TNMA -0.2653
   6 H6      -2.0011    -0.0246     1.5611 H        1  TNMA  0.4642
   7 H7      -0.9336    -0.0498    -0.3977 H        1  TNMA  0.1844
   8 H8       0.5879     0.8379    -0.2661 H        1  TNMA  0.1958
   9 H9       0.6120    -0.9089    -0.3178 H        1  TNMA  0.1908
  10 H10     -0.8982     0.8131     4.0007 H        1  TNMA  0.1781
  11 H11     -2.3867    -0.1092     3.8041 H        1  TNMA  0.1573
  12 H12     -0.8454    -0.9388     4.0145 H        1  TNMA  0.1797
  13 C11     -4.1429    -2.4722     0.8047 C.3      1  TNMA -0.5857
  14 C22     -4.3514    -1.1558     0.0904 C.2      1  TNMA  0.7556
  15 O33     -3.7022    -0.1750     0.3674 O.2      1  TNMA -0.6386
  16 N44     -5.3098    -1.1276    -0.8493 N.3      1  TNMA -0.7812
  17 C55     -5.6365     0.0871    -1.5684 C.3      1  TNMA -0.2720
  18 H66     -5.8346    -1.9501    -1.0319 H        1  TNMA  0.3905
  19 H77     -4.5811    -3.3149     0.2840 H        1  TNMA  0.1730
  20 H88     -3.0815    -2.6383     0.9305 H        1  TNMA  0.2187
  21 H99     -4.5876    -2.4042     1.7919 H        1  TNMA  0.2086
  22 H101    -4.7629     0.4773    -2.0729 H        1  TNMA  0.1970
  23 H111    -6.3956    -0.1423    -2.3036 H        1  TNMA  0.1715
  24 H121    -6.0128     0.8486    -0.8970 H        1  TNMA  0.1916
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 2 
   6    2    4 am
   7    4    5 1 
   8    4    6 1 
   9    5   10 1 
  10    5   11 1 
  11    5   12 1 
  12   13   14 1 
  13   13   19 1 
  14   13   20 1 
  15   13   21 1 
  16   14   15 2 
  17   14   16 am
  18   16   17 1 
  19   16   18 1 
  20   17   22 1 
  21   17   23 1 
  22   17   24 1 
@SUBSTRUCTURE
   1  TNMA    1
@COMMENT
COMMENT T-NMA dimer, parallel
@MOLECULE
HB35B
   24    22    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.2013    -2.0455    -1.3923 C.3      1  TNMA -0.6025
   2 C2      -0.3312    -1.9230     0.1094 C.2      1  TNMA  0.7635
   3 O3       0.6268    -1.7996     0.8278 O.2      1  TNMA -0.6330
   4 N4      -1.5996    -1.9740     0.5819 N.3      1  TNMA -0.7640
   5 C5      -1.8983    -1.6368     1.9562 C.3      1  TNMA -0.2835
   6 H6      -2.3287    -1.8374    -0.0809 H        1  TNMA  0.3803
   7 H7      -0.3799    -1.0704    -1.8320 H        1  TNMA  0.2220
   8 H8       0.8025    -2.3646    -1.6344 H        1  TNMA  0.2001
   9 H9      -0.9165    -2.7485    -1.8047 H        1  TNMA  0.1725
  10 H10     -1.8500    -0.5667     2.1301 H        1  TNMA  0.1773
  11 H11     -2.8938    -1.9886     2.1958 H        1  TNMA  0.1645
  12 H12     -1.1890    -2.1276     2.6050 H        1  TNMA  0.2016
  13 C1       0.7275     1.6027     1.5579 C.3      2  NMA2 -0.5995
  14 C2       0.4519     1.6428     0.0725 C.2      2  NMA2  0.7602
  15 O3      -0.5969     1.2694    -0.3906 O.2      2  NMA2 -0.6382
  16 N4       1.4525     2.1180    -0.7001 N.3      2  NMA2 -0.7810
  17 C5       1.3778     2.1038    -2.1436 C.3      2  NMA2 -0.2757
  18 H6       2.3352     2.2876    -0.2776 H        2  NMA2  0.3839
  19 H7       1.5639     2.2265     1.8512 H        2  NMA2  0.1605
  20 H8      -0.1611     1.9264     2.0839 H        2  NMA2  0.1973
  21 H9       0.9325     0.5750     1.8333 H        2  NMA2  0.2494
  22 H10      0.4007     2.4397    -2.4571 H        2  NMA2  0.2043
  23 H11      2.1256     2.7782    -2.5404 H        2  NMA2  0.1677
  24 H12      1.5491     1.1125    -2.5513 H        2  NMA2  0.1723
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 2 
   6    2    4 am
   7    4    5 1 
   8    4    6 1 
   9    5   10 1 
  10    5   11 1 
  11    5   12 1 
  12   13   14 1 
  13   13   19 1 
  14   13   20 1 
  15   13   21 1 
  16   14   15 2 
  17   14   16 am
  18   16   17 1 
  19   16   18 1 
  20   17   22 1 
  21   17   23 1 
  22   17   24 1 
@SUBSTRUCTURE
   1  TNMA    1
   2  NMA2    2
@COMMENT
COMMENT T-NMA ANTIPARALEL STACKED DIMER
@MOLECULE
HB36A
   12    10    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0075    -0.0621     0.0060 O.2      1  AM02 -0.5996
   2 C2       0.0069    -0.0127     1.2063 C.2      1  AM02  0.5199
   3 N3       1.0878     0.0750     1.9905 N.3      1  AM02 -0.7421
   4 C4       2.4502     0.0557     1.4900 C.3      1  AM02 -0.3036
   5 H5      -0.9252    -0.0262     1.7704 H        1  AM02  0.1552
   6 H6       0.9433     0.0399     2.9736 H        1  AM02  0.3864
   7 H7       2.8289    -0.9571     1.4073 H        1  AM02  0.1829
   8 H8       2.4876     0.5177     0.5167 H        1  AM02  0.2383
   9 H9       3.0818     0.6126     2.1696 H        1  AM02  0.1741
  10 O1       2.0793     0.3812    -2.0377 O.3      2  H2O -0.9249
  11 H2       1.3717     0.0971    -1.4667 H        2  H2O  0.4888
  12 H3       1.7217     1.1085    -2.5276 H        2  H2O  0.4247
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    5 1 
   4    3    4 1 
   5    3    6 1 
   6    4    7 1 
   7    4    8 1 
   8    4    9 1 
   9   10   11 1 
  10   10   12 1 
@SUBSTRUCTURE
   1  AM02    1
   2  H2O    2
@COMMENT
COMMENT HOH...N-MEFORMAMIDE DIMER
@MOLECULE
HB36B
   12    10    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0359    -0.3114     0.0348 O.2      1  AM02 -0.5817
   2 C2       0.0262    -0.2083     1.2292 C.2      1  AM02  0.4971
   3 N3       1.1087    -0.0429     2.0008 N.3      1  AM02 -0.7890
   4 C4       2.4359     0.0278     1.4332 C.3      1  AM02 -0.2700
   5 H5      -0.9007    -0.2421     1.8049 H        1  AM02  0.1374
   6 H6       0.9862     0.0315     2.9873 H        1  AM02  0.4575
   7 H7       2.6802    -0.8816     0.8975 H        1  AM02  0.1829
   8 H8       2.5214     0.8586     0.7433 H        1  AM02  0.1831
   9 H9       3.1481     0.1639     2.2362 H        1  AM02  0.1642
  10 O1       0.5043     0.1647     5.0205 O.3      2  H2O -0.8838
  11 H2       0.3576    -0.5605     5.6128 H        2  H2O  0.4511
  12 H3       0.2206     0.9430     5.4811 H        2  H2O  0.4511
@BOND
   1    1    2 2 
   2    2    3 am
   3    2    5 1 
   4    3    4 1 
   5    3    6 1 
   6    4    7 1 
   7    4    8 1 
   8    4    9 1 
   9   10   11 1 
  10   10   12 1 
@SUBSTRUCTURE
   1  AM02    1
   2  H2O    2
@COMMENT
COMMENT N-MEFORMAMIDE...OH2 DIMER
@MOLECULE
HB37A
    6     4    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1       0.3523    -0.1954     0.1658 S.3      1  RS01 -0.2320
   2 H2       0.0269     0.4384     1.2844 H        1  RS01  0.1180
   3 H3       1.1492     0.7697    -0.2729 H        1  RS01  0.1180
   4 S1      -3.3267     0.4822    -2.3516 S.3      1  RS01 -0.2438
   5 H2      -3.5029    -0.7711    -2.7487 H        1  RS01  0.1091
   6 H3      -2.2490     0.2123    -1.6272 H        1  RS01  0.1308
@BOND
   1    1    2 1 
   2    1    3 1 
   3    4    5 1 
   4    4    6 1 
@SUBSTRUCTURE
   1  RS01    1
@COMMENT
COMMENT HSH...SH2 DIMER
@MOLECULE
HB38A
    6     4    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 S1      -0.0434     0.0222     1.3504 S.3      1  RS01 -0.2509
   2 H2      -0.0622     0.0341     0.0244 H        1  RS01  0.1272
   3 H3       1.2794     0.0574     1.4378 H        1  RS01  0.1272
   4 O1      -0.3037    -3.7304     1.6598 O.3      2  H2O -0.8953
   5 H2      -0.2785    -2.7828     1.6198 H        2  H2O  0.4623
   6 H3      -0.9717    -3.9366     2.2988 H        2  H2O  0.4295
@BOND
   1    1    2 1 
   2    1    3 1 
   3    4    5 1 
   4    4    6 1 
@SUBSTRUCTURE
   1  RS01    1
   2  H2O    2
@COMMENT
COMMENT HOH...SH2 DIMER
@MOLECULE
HB39A
   12    10    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0045     0.0061    -0.0003 C.3      1  ETHI -0.5664
   2 C2      -0.0042    -0.0159     1.5042 C.2      1  ETHI  0.7277
   3 O3       1.2120     0.0003     2.0084 O.3      1  ETHI -0.7392
   4 O4      -0.9959    -0.0448     2.1692 O.2      1  ETHI -0.5901
   5 H5       0.5177     0.8954    -0.3482 H        1  ETHI  0.1972
   6 H6       0.5505    -0.8529    -0.3735 H        1  ETHI  0.1972
   7 H7      -1.0086    -0.0076    -0.3737 H        1  ETHI  0.2010
   8 H8       1.1684    -0.0148     2.9775 H        1  ETHI  0.5448
   9 N1       0.6998    -0.0513     4.8180 N.3      2  NH3 -1.0633
  10 H2       0.9042    -0.8665     5.3649 H        2  NH3  0.3530
  11 H3      -0.2801    -0.0640     4.5990 H        2  NH3  0.3851
  12 H4       0.8772     0.7514     5.3923 H        2  NH3  0.3530
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    4 2 
   7    3    8 1 
   8    9   10 1 
   9    9   11 1 
  10    9   12 1 
@SUBSTRUCTURE
   1  ETHI    1
   2  NH3    2
@COMMENT
COMMENT CH3COOH...NH3 DIMER, BIDENTATE
@MOLECULE
HB40A
   13    12    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0187    -0.0696    -0.0619 N.3      1  IMID -0.7261
   2 C2       0.0299    -0.1193     1.2461 C.2      1  IMID  0.3897
   3 N3       1.2828    -0.1391     1.6503 N.2      1  IMID -0.6876
   4 C4       2.1156    -0.1002     0.5502 C.2      1  IMID  0.0196
   5 C5       1.3167    -0.0565    -0.5260 C.2      1  IMID  0.0204
   6 H6      -0.8240    -0.0451    -0.6277 H        1  IMID  0.5498
   7 H7       1.5458    -0.0176    -1.5677 H        1  IMID  0.3021
   8 H8       3.1790    -0.1073     0.6411 H        1  IMID  0.3058
   9 H9       1.5752    -0.1763     2.6044 H        1  IMID  0.4629
  10 H10     -0.8318    -0.1403     1.8781 H        1  IMID  0.3208
  11 O1      -2.4136    -0.0061    -1.4847 O.3      2  H2O -0.9145
  12 H2      -2.8638     0.7683    -1.8012 H        2  H2O  0.4785
  13 H3      -2.8715    -0.7505    -1.8571 H        2  H2O  0.4786
@BOND
   1    1    2 am
   2    1    5 1 
   3    1    6 1 
   4    2    3 2 
   5    2   10 1 
   6    3    4 1 
   7    3    9 1 
   8    4    5 2 
   9    4    8 1 
  10    5    7 1 
  11   11   12 1 
  12   11   13 1 
@SUBSTRUCTURE
   1  IMID    1
   2  H2O    2
@COMMENT
COMMENT IMIDAZOLIUM...OH2 DIMER
@MOLECULE
HB41A
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0006     0.0045    -0.0116 N.2      1  NC08 -0.8308
   2 C2       0.0138    -0.0058     1.2925 C.2      1  NC08  0.4645
   3 N3       1.0713    -0.0095     2.0376 N.3      1  NC08 -0.8499
   4 H4      -0.8653     0.0068    -0.5071 H        1  NC08  0.4577
   5 H5       0.8352     0.0103    -0.5612 H        1  NC08  0.4474
   6 H6      -0.9315    -0.0116     1.8017 H        1  NC08  0.3149
   7 H7       1.9983    -0.0053     1.6645 H        1  NC08  0.4409
   8 H8       0.9423    -0.0180     3.0373 H        1  NC08  0.5142
   9 O1      -0.2482    -0.0314     4.5271 O.3      2  H2O -0.9126
  10 H2      -0.3933     0.7226     5.0874 H        2  H2O  0.4767
  11 H3      -0.3896    -0.7931     5.0778 H        2  H2O  0.4768
@BOND
   1    1    2 2 
   2    1    4 1 
   3    1    5 1 
   4    2    3 am
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  NC08    1
   2  H2O    2
@COMMENT
COMMENT FORMAMIDINIUM...OH2 DIMER
@MOLECULE
HB41B
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.0195    -0.0069    -0.0013 N.2      1  NC08 -0.8471
   2 C2      -0.0075     0.0015     1.2976 C.2      1  NC08  0.4598
   3 N3       1.0758     0.0035     2.0146 N.3      1  NC08 -0.8470
   4 H4      -0.8832    -0.0084    -0.4997 H        1  NC08  0.4519
   5 H5       0.8406    -0.0125    -0.5204 H        1  NC08  0.4885
   6 H6      -0.9512     0.0070     1.8104 H        1  NC08  0.3046
   7 H7       1.9794    -0.0013     1.5754 H        1  NC08  0.4885
   8 H8       1.0240     0.0103     3.0104 H        1  NC08  0.4519
   9 O1       2.9166    -0.0154    -0.2912 O.3      2  H2O -0.9147
  10 H2       3.4206    -0.7761    -0.5607 H        2  H2O  0.4818
  11 H3       3.4232     0.7398    -0.5712 H        2  H2O  0.4818
@BOND
   1    1    2 2 
   2    1    4 1 
   3    1    5 1 
   4    2    3 am
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  NC08    1
   2  H2O    2
@COMMENT
COMMENT FORMAMIDINIUM...OH2 DIMER, CENTRAL (2 HB)
@MOLECULE
HB42A
    9     7    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0018    -0.0341    -0.0043 N.2      1  NC13 -0.6983
   2 C2      -0.0034     0.0297     1.2545 C.2      1  NC13  0.0179
   3 H3       0.8855    -0.0328    -0.5183 H        1  NC13  0.5484
   4 H4       0.9331     0.0855     1.7780 H        1  NC13  0.3093
   5 H5      -0.9301     0.0285     1.7979 H        1  NC13  0.3049
   6 H6      -0.8533    -0.0873    -0.5275 H        1  NC13  0.4680
   7 O1       2.6102    -0.0017    -0.9362 O.3      2  H2O -0.9196
   8 H2       3.1262    -0.7601    -1.1869 H        2  H2O  0.4847
   9 H3       3.0811     0.7575    -1.2618 H        2  H2O  0.4847
@BOND
   1    1    2 2 
   2    1    3 1 
   3    1    6 1 
   4    2    4 1 
   5    2    5 1 
   6    7    8 1 
   7    7    9 1 
@SUBSTRUCTURE
   1  NC13    1
   2  H2O    2
@COMMENT
COMMENT FORMALDEHYDEIMINIUM...OH2 DIMER
@MOLECULE
HB43A
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1       0.0130     0.0029    -0.0093 N.3      1  VINL -0.8963
   2 C2       0.0050    -0.0010     1.3776 C.2      1  VINL  0.1100
   3 C3       1.0538    -0.0041     2.1853 C.2      1  VINL -0.4850
   4 H4      -0.7608    -0.4738    -0.4242 H        1  VINL  0.4130
   5 H5       0.8816    -0.2695    -0.4183 H        1  VINL  0.3508
   6 H6      -0.9878     0.0489     1.7924 H        1  VINL  0.1741
   7 H7       0.9244     0.0593     3.2491 H        1  VINL  0.1635
   8 H8       2.0633    -0.0480     1.8126 H        1  VINL  0.1532
   9 O1      -2.7526    -1.3056    -0.8353 O.3      2  H2O -0.8759
  10 H2      -3.2004    -2.0140    -0.3929 H        2  H2O  0.4460
  11 H3      -3.4187    -0.6642    -1.0431 H        2  H2O  0.4466
@BOND
   1    1    2 1 
   2    1    4 1 
   3    1    5 1 
   4    2    3 2 
   5    2    6 1 
   6    3    7 1 
   7    3    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  VINL    1
   2  H2O    2
@COMMENT
COMMENT VINYLAMINE...OH2 DIMER
@MOLECULE
HB44A
   10     8    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0142     0.0069    -0.0036 C.2      1  VINL -0.4802
   2 C2      -0.0070     0.0030     1.3137 C.2      1  VINL  0.1830
   3 O3       1.1035    -0.0190     2.0726 O.3      1  VINL -0.7536
   4 H4      -0.9049     0.0248    -0.5574 H        1  VINL  0.1658
   5 H5       0.9399    -0.0075    -0.5491 H        1  VINL  0.1770
   6 H6      -0.9365     0.0174     1.8589 H        1  VINL  0.1703
   7 H7       0.8702    -0.0179     2.9946 H        1  VINL  0.5101
   8 O1       0.2338    -0.0118     4.8217 O.3      2  H2O -0.8836
   9 H2       0.4523     0.7416     5.3545 H        2  H2O  0.4556
  10 H3       0.4245    -0.7754     5.3507 H        2  H2O  0.4556
@BOND
   1    1    2 2 
   2    1    4 1 
   3    1    5 1 
   4    2    3 1 
   5    2    6 1 
   6    3    7 1 
   7    8    9 1 
   8    8   10 1 
@SUBSTRUCTURE
   1  VINL    1
   2  H2O    2
@COMMENT
COMMENT T-VINYL ALCOHOL...OH2 DIMER
@MOLECULE
HB44B
   10     8    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0009    -0.0145    -0.0025 C.2      1  VINL -0.4717
   2 C2      -0.0047     0.0300     1.3101 C.2      1  VINL  0.1703
   3 O3       1.1441     0.0546     2.0427 O.3      1  VINL -0.7342
   4 H4      -0.9271    -0.0016    -0.5410 H        1  VINL  0.1833
   5 H5       0.9188    -0.0621    -0.5583 H        1  VINL  0.2154
   6 H6      -0.9134     0.0724     1.8848 H        1  VINL  0.1823
   7 H7       0.9698    -0.1369     2.9523 H        1  VINL  0.4627
   8 O1       3.5980    -0.0026     0.2644 O.3      2  H2O -0.9110
   9 H2       2.9310    -0.1026     0.9338 H        2  H2O  0.4765
  10 H3       3.7474     0.9307     0.2044 H        2  H2O  0.4264
@BOND
   1    1    2 2 
   2    1    4 1 
   3    1    5 1 
   4    2    3 1 
   5    2    6 1 
   6    3    7 1 
   7    8    9 1 
   8    8   10 1 
@SUBSTRUCTURE
   1  VINL    1
   2  H2O    2
@COMMENT
COMMENT HOH...T-VINYL ALCOHOL DIMER
@MOLECULE
HB45A
   17    15    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0039     0.0040    -0.0083 C.3      1  NH20 -0.2930
   2 N1      -0.0016    -0.0029     1.4609 N.3      1  NH20 -0.2895
   3 C3       1.3634     0.0010     2.0324 C.3      1  NH20 -0.1337
   4 C4       1.3209    -0.0760     3.5484 C.3      1  NH20 -0.5027
   5 O1      -0.7235     1.0641     1.9182 O.3      1  NH20 -0.6785
   6 H2      -0.4653    -0.8484     1.7658 H        1  NH20  0.4141
   7 H1       0.5433    -0.8514    -0.3981 H        1  NH20  0.1648
   8 H3      -1.0243    -0.0152    -0.3331 H        1  NH20  0.2114
   9 H4       0.4638     0.9255    -0.3298 H        1  NH20  0.2057
  10 H5       1.9116    -0.8359     1.6106 H        1  NH20  0.1642
  11 H6       1.8187     0.9235     1.7011 H        1  NH20  0.1994
  12 H7       2.3334    -0.0874     3.9381 H        1  NH20  0.1656
  13 H8       0.7946     0.7773     3.9487 H        1  NH20  0.2228
  14 H9       0.8199    -0.9786     3.8832 H        1  NH20  0.1802
  15 O1      -2.2197    -0.8846     3.0507 O.3      2  H2O -0.9519
  16 H2      -3.1414    -0.8917     2.8347 H        2  H2O  0.4274
  17 H3      -1.9031     0.0003     2.8321 H        2  H2O  0.4937
@BOND
   1    1    2 1 
   2    1    7 1 
   3    1    8 1 
   4    1    9 1 
   5    2    3 1 
   6    2    5 1 
   7    2    6 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
  11    4   12 1 
  12    4   13 1 
  13    4   14 1 
  14   15   16 1 
  15   15   17 1 
@SUBSTRUCTURE
   1  NH20    1
   2  H2O    2
@COMMENT
COMMENT METHYLETHYLAMINE OXIDE...OHH CYCLIC DIMER
@MOLECULE
HB46A
   17    15    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0367    -0.0189    -0.0340 C.3      1  NH21 -0.2689
   2 N1      -0.0136     0.0217     1.4151 N.3      1  NH21 -0.3163
   3 C3       1.3130     0.0072     2.0129 C.3      1  NH21 -0.0966
   4 C4       1.2603     0.1783     3.5234 C.3      1  NH21 -0.4893
   5 O1      -0.6608    -1.1536     1.8263 O.3      1  NH21 -0.6340
   6 H1       0.5692    -0.8955    -0.3973 H        1  NH21  0.1576
   7 H2      -0.9735    -0.0405    -0.4194 H        1  NH21  0.1831
   8 H3       0.5295     0.8757    -0.3964 H        1  NH21  0.1602
   9 H4       1.8269    -0.9183     1.7565 H        1  NH21  0.1593
  10 H5       1.8681     0.8273     1.5696 H        1  NH21  0.1606
  11 H6       2.2640     0.1848     3.9364 H        1  NH21  0.1635
  12 H7       0.7825     1.1170     3.7882 H        1  NH21  0.1483
  13 H8       0.7106    -0.6321     3.9849 H        1  NH21  0.1859
  14 H9      -1.4733    -0.8519     2.2206 H        1  NH21  0.4841
  15 O1      -2.4792     0.9218     2.7015 O.3      2  H2O -0.9100
  16 H2      -1.6648     1.1717     2.2723 H        2  H2O  0.4747
  17 H3      -2.4173     1.2461     3.5897 H        2  H2O  0.4377
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    5 1 
   7    3    4 1 
   8    3    9 1 
   9    3   10 1 
  10    4   11 1 
  11    4   12 1 
  12    4   13 1 
  13    5   14 1 
  14   15   16 1 
  15   15   17 1 
@SUBSTRUCTURE
   1  NH21    1
   2  H2O    2
@COMMENT
COMMENT METHYLETHYLHYDROXYLAMINE...OH2 CYCLIC
@MOLECULE
HB47A
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0147    -0.0094    -0.0229 O.3      1  CA08 -0.6814
   2 C2      -0.0116     0.0017     1.2818 C.2      1  CA08  0.7032
   3 C3       1.3983     0.0047     1.9081 C.2      1  CA08  0.7056
   4 O4       1.4698     0.0312     3.1989 O.3      1  CA08 -0.7184
   5 O5       2.3339    -0.0251     1.1764 O.2      1  CA08 -0.5542
   6 O6      -1.0038     0.0029     1.9289 O.2      1  CA08 -0.5593
   7 H7       0.9225    -0.0153    -0.3228 H        1  CA08  0.5088
   8 H8       0.6235     0.0760     3.6658 H        1  CA08  0.5620
   9 O1      -0.8053     0.1701     4.7564 O.3      2  H2O -0.9053
  10 H2      -1.4806     0.1217     4.0893 H        2  H2O  0.4838
  11 H3      -0.9941    -0.5075     5.3919 H        2  H2O  0.4552
@BOND
   1    1    2 1 
   2    1    7 1 
   3    2    3 1 
   4    2    6 2 
   5    3    4 1 
   6    3    5 2 
   7    4    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  CA08    1
   2  H2O    2
@COMMENT
COMMENT T,T-OXALIC ACID...OHH CYCLIC DIMER
@MOLECULE
HB47B
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1      -0.0073     0.0406    -0.0010 O.3      1  CA08 -0.6580
   2 C2       0.0012     0.0151     1.3089 C.2      1  CA08  0.7052
   3 C3       1.4299    -0.0410     1.8625 C.2      1  CA08  0.6983
   4 O4       1.4086    -0.0650     3.1767 O.3      1  CA08 -0.6745
   5 O5       2.3944    -0.0591     1.1854 O.2      1  CA08 -0.4965
   6 O6      -0.9587     0.0325     2.0009 O.2      1  CA08 -0.5296
   7 H7      -0.9104     0.0752    -0.3038 H        1  CA08  0.4815
   8 H8       2.3006    -0.0997     3.5109 H        1  CA08  0.4868
   9 O1      -1.1001    -0.0177     5.2107 O.3      2  H2O -0.9132
  10 H2      -2.0379     0.0098     5.0826 H        2  H2O  0.4267
  11 H3      -0.7349    -0.0148     4.3349 H        2  H2O  0.4732
@BOND
   1    1    2 1 
   2    1    7 1 
   3    2    3 1 
   4    2    6 2 
   5    3    4 1 
   6    3    5 2 
   7    4    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  CA08    1
   2  H2O    2
@COMMENT
COMMENT CIS,CIS-OXALIC ACID...OHH CYCLIC DIMER
@MOLECULE
HB47C
   11     9    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 O1       0.0015    -0.0017    -0.0007 O.3      1  CA08 -0.6741
   2 C2       0.0011    -0.0006     1.3025 C.2      1  CA08  0.7179
   3 C3       1.4006     0.0003     1.9338 C.2      1  CA08  0.7154
   4 O4       1.3986     0.0014     3.2372 O.3      1  CA08 -0.6838
   5 O5       2.3729    -0.0001     1.2556 O.2      1  CA08 -0.5537
   6 O6      -0.9595    -0.0003     1.9922 O.2      1  CA08 -0.5287
   7 H7       0.8958    -0.0018    -0.3356 H        1  CA08  0.5084
   8 H8       0.5008     0.0015     3.5663 H        1  CA08  0.5125
   9 O1       4.8896     0.0042     3.1566 O.3      2  H2O -0.9035
  10 H2       4.2796     0.0043     3.8812 H        2  H2O  0.4298
  11 H3       4.3419     0.0025     2.3820 H        2  H2O  0.4599
@BOND
   1    1    2 1 
   2    1    7 1 
   3    2    3 1 
   4    2    6 2 
   5    3    4 1 
   6    3    5 2 
   7    4    8 1 
   8    9   10 1 
   9    9   11 1 
@SUBSTRUCTURE
   1  CA08    1
   2  H2O    2
@COMMENT
COMMENT OHH...T,T-OXALOC ACID CYCLIC DIMER
@MOLECULE
HB48A
   13    11    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0017     0.0110     0.0018 C.2      1  MEOX -0.4690
   2 C2      -0.0055    -0.0300     1.3158 C.2      1  MEOX  0.2114
   3 O3       1.1274    -0.0422     2.0547 O.3      1  MEOX -0.6247
   4 C4       1.0207     0.4501     3.3679 C.3      1  MEOX -0.1920
   5 H5      -0.9222    -0.0279    -0.5424 H        1  MEOX  0.1838
   6 H6       0.9188     0.0727    -0.5545 H        1  MEOX  0.1915
   7 H7      -0.9186    -0.0865     1.8852 H        1  MEOX  0.1779
   8 H8       0.7412     1.4980     3.3676 H        1  MEOX  0.1666
   9 H9       0.2886    -0.1177     3.9339 H        1  MEOX  0.1572
  10 H10      1.9934     0.3369     3.8201 H        1  MEOX  0.2088
  11 O1       4.0672    -0.4507     1.9925 O.3      2  H2O -0.9140
  12 H2       4.1849    -1.3896     1.9577 H        2  H2O  0.4265
  13 H3       3.1635    -0.3024     1.7382 H        2  H2O  0.4759
@BOND
   1    1    2 2 
   2    1    5 1 
   3    1    6 1 
   4    2    3 1 
   5    2    7 1 
   6    3    4 1 
   7    4    8 1 
   8    4    9 1 
   9    4   10 1 
  10   11   12 1 
  11   11   13 1 
@SUBSTRUCTURE
   1  MEOX    1
   2  H2O    2
@COMMENT
COMMENT HOH...SKEW-METHYL VINYL ETHER DIMER
@MOLECULE
HB49A
   14    12    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0008    -0.0036    -0.0015 C.3      1  HL10 -0.4930
   2 C2      -0.0024    -0.0012     1.5284 C.3      1  HL10 -0.3313
   3 C3       1.4174    -0.0007     2.0719 C.3      1  HL10 -0.3742
   4 CL1      1.4455    -0.0090     3.8779 CL       1  HL10 -0.1389
   5 H1       0.5005     0.8753    -0.3979 H        1  HL10  0.1643
   6 H2       0.5031    -0.8813    -0.3977 H        1  HL10  0.1618
   7 H3      -1.0147    -0.0039    -0.3819 H        1  HL10  0.1813
   8 H4      -0.5283     0.8702     1.8995 H        1  HL10  0.2149
   9 H5      -0.5251    -0.8765     1.8996 H        1  HL10  0.1817
  10 H6       1.9683    -0.8771     1.7667 H        1  HL10  0.2151
  11 H7       1.9624     0.8808     1.7703 H        1  HL10  0.2134
  12 O1      -0.9967     2.6702     3.9055 O.3      2  H2O -0.8839
  13 H2      -0.5861     1.9020     4.2808 H        2  H2O  0.4554
  14 H3      -0.3778     3.3742     4.0433 H        2  H2O  0.4334
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    8 1 
   7    2    9 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
  11   12   13 1 
  12   12   14 1 
@SUBSTRUCTURE
   1  HL10    1
   2  H2O    2
@COMMENT
COMMENT HOH...CHLOROETHANE DIMER
@MOLECULE
HB50A
   13    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0000     0.0000     0.0000 H        1  DIME  0.1429
   2 C2       0.0000     0.0000     1.0884 C.3      1  DIME -0.1583
   3 H3       1.0232     0.0000     1.4386 H        1  DIME  0.1744
   4 H4      -0.4907    -0.9080     1.4336 H        1  DIME  0.1429
   5 O5      -0.6220     1.1375     1.5959 O.3      1  DIME -0.6052
   6 C6      -1.9606     1.2686     1.2205 C.3      1  DIME -0.1773
   7 H7      -2.0605     1.3332     0.1388 H        1  DIME  0.1405
   8 H8      -2.5515     0.4252     1.5728 H        1  DIME  0.1405
   9 H9      -2.3341     2.1774     1.6681 H        1  DIME  0.2069
  10 N10     -0.6611     3.9003     3.3292 N.3      1  DIME -1.0327
  11 H11     -0.3704     3.0457     2.8911 H        1  DIME  0.3750
  12 H12     -0.0518     4.6266     3.0027 H        1  DIME  0.3252
  13 H13     -0.4995     3.8023     4.3140 H        1  DIME  0.3252
@BOND
   1    1    2 1 
   2    2    5 1 
   3    2    4 1 
   4    2    3 1 
   5    5    6 1 
   6    6    9 1 
   7    6    8 1 
   8    6    7 1 
   9   10   11 1 
  10   10   13 1 
  11   10   12 1 
@SUBSTRUCTURE
   1  DIME    1
@COMMENT
COMMENT H2NH...O(CH3)2 DIMER
@MOLECULE
HB51A
   16    14    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0078     0.0068     0.0090 C.3      1  AM13 -0.2788
   2 N1      -0.0008     0.0013     1.4561 N.3      1  AM13 -0.3462
   3 C3       1.2012     0.0030     2.1294 C.2      1  AM13  0.7258
   4 C4       1.1670    -0.4760     3.5605 C.3      1  AM13 -0.5623
   5 O1      -0.9483    -0.8626     1.9683 O.3      1  AM13 -0.6282
   6 H1       0.2074    -0.9797    -0.3896 H        1  AM13  0.1739
   7 H2      -0.9879     0.3161    -0.3292 H        1  AM13  0.1647
   8 H3       0.7346     0.7060    -0.3391 H        1  AM13  0.2097
   9 O2       2.1970     0.4144     1.6067 O.2      1  AM13 -0.5923
  10 H6       2.1210    -0.2461     4.0121 H        1  AM13  0.2003
  11 H7       0.3668    -0.0030     4.1161 H        1  AM13  0.1874
  12 H8       0.9946    -1.5450     3.5905 H        1  AM13  0.2059
  13 H9      -1.6324    -0.2965     2.3190 H        1  AM13  0.5150
  14 O1      -2.5306     1.3260     2.8866 O.3      2  H2O -0.8869
  15 H2      -3.4304     1.5803     2.7308 H        2  H2O  0.4538
  16 H3      -1.9913     2.0379     2.5668 H        2  H2O  0.4581
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 am
   6    2    5 1 
   7    3    4 1 
   8    3    9 2 
   9    4   10 1 
  10    4   11 1 
  11    4   12 1 
  12    5   13 1 
  13   14   15 1 
  14   14   16 1 
@SUBSTRUCTURE
   1  AM13    1
   2  H2O    2
@COMMENT
COMMENT T-N-OH,N-Meacetamide...OH2 dimer
@MOLECULE
HB51B
   16    14    2     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0093    -0.0059    -0.0016 C.3      1  AM13 -0.2969
   2 N1       0.0034    -0.0055     1.4495 N.3      1  AM13 -0.3348
   3 C3       1.2052    -0.0037     2.1327 C.2      1  AM13  0.7278
   4 C4       1.1660    -0.4595     3.5713 C.3      1  AM13 -0.5611
   5 O1      -0.9438    -0.8686     1.9751 O.3      1  AM13 -0.6086
   6 H1       0.1717    -0.9982    -0.3981 H        1  AM13  0.1947
   7 H2      -0.9780     0.3378    -0.3389 H        1  AM13  0.1776
   8 H3       0.7538     0.6726    -0.3439 H        1  AM13  0.2204
   9 O2       2.2007     0.3920     1.6045 O.2      1  AM13 -0.5751
  10 H6       2.1228    -0.2306     4.0165 H        1  AM13  0.2114
  11 H7       0.3747     0.0352     4.1211 H        1  AM13  0.1836
  12 H8       0.9852    -1.5264     3.6247 H        1  AM13  0.2014
  13 H9      -1.6715    -0.3240     2.2488 H        1  AM13  0.4719
  14 O1      -1.5939    -3.2525     0.1692 O.3      2  H2O -0.9105
  15 H2      -1.1415    -4.0285     0.4691 H        2  H2O  0.4284
  16 H3      -1.4328    -2.5893     0.8294 H        2  H2O  0.4699
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 am
   6    2    5 1 
   7    3    4 1 
   8    3    9 2 
   9    4   10 1 
  10    4   11 1 
  11    4   12 1 
  12    5   13 1 
  13   14   15 1 
  14   14   16 1 
@SUBSTRUCTURE
   1  AM13    1
   2  H2O    2
@COMMENT
COMMENT HOH...T-N-OH,N-Meacetamide dimer
Modified: Wed Nov 25 01:10:00 1998 GMT
Page accessed 14377 times since Sat Apr 17 21:16:56 1999 GMT