Conformational energies used in paramterizing the core MMFF94 force field -------------------------------------------------------------------------- The "MP4SDQ/TZP" total energies, in kcal/mol, are the sum of the MP2/TZP energy (computed at the MP2(FULL)/6-31G* geometry) and the 6-31G# small-basis-set estimate of the MP3 and MP4SDQ contributions. The 6-31G# basis set differs from standard 6-31G* in that it uses polarization exponents of 0.80 for H, 0.60, 0.85, 1.20, and 1.65 for C, N, O, and F, and 0.50, 0.65, and 0.80 for P, S, and Cl. Delta MP3+ Conf. MP2/TZP MP4SDQ Index energy (kc) /6-31G# Title -------------------------------------------------------------------------- AM02A -130956.9346 -18.3724 N-METHYL FORMAMIDE, CIS AM02B -130958.0448 -18.3018 N-METHYL FORMAMIDE, TRANS AM02J -130958.2185 -18.2998 N-METHYL ACETAMIDE H8-C4-N3-C2 = 60 AM02K -130958.1466 -18.3098 N-METHYLAMIDE H8-C4-N3-C2 = 30 DEG AM02L -130958.0429 -18.3002 N-METHYLACETAMIDE H8-C4-N3-C2 0 DEG AM02S -130938.8356 -19.6596 N-METHYL FORMAMIDE, ~ANTI TS HNCO = 115 AM02T -130938.5992 -19.6731 N-METHYL FORMAMIDE, ~ANTI TS HNCO = 120 AM02U -130938.5376 -19.6753 N-METHYL FORMAMIDE, ~ANTI TS HNCO = 125 AM02V -130938.6842 -19.6602 N-METHYL FORMAMIDE, ~ANTI TS HNCO = 130 AM02W -130939.8538 -19.6700 N-METHYL FORMAMIDE, ~SYN TS HNCO = 55 AM02X -130939.6150 -19.6944 N-METHYL FORMAMIDE, ~SYN TS HNCO = 60 AM02Y -130939.7003 -19.6863 N-METHYL FORMAMIDE, ~SYN TS HNCO = 65 AM02Z -130940.0918 -19.6580 N-METHYL FORMAMIDE, ~SYN TS HNCO = 70 AM04A -155558.4919 -25.7395 TRANS-N-METHYL ACETAMIDE AM04B -155556.4951 -25.8388 CIS-N-METHYL ACETAMIDE AM04J -155558.1098 -25.7810 T-NMA H8-C1-C2=O3 = 0 DEG AM04K -155558.4208 -25.7510 T-NMA H8-C1-C2=O3 = 30 DEG AM04L -155558.5692 -25.7287 T-NMA H8-C1-C2=O3 = 60 DEG AM04M -155556.4903 -25.8385 CIS-NMA H8-C1-C2=O3 = 0 DEG AM06A -141038.2536 -14.5139 UREA, PUCKERED AM06T -141035.7168 -14.3440 UREA, PLANAR AM07A -177332.1037 -12.9776 N-FORMYL FORMAMIDE (CIS,CIS) AM07B -177331.3989 -13.2679 N-FORMYL FORMAMIDE (CIS, TRANS) AM09A -236593.3884 -23.3479 GLYCINE DIPEPTIDE ANALOG, C7 AM09B -236592.1663 -23.6571 GLYCINE DIPEPTIDE ANALOG, C5 AM10A -261192.5513 -30.1347 ALANINE DIPEPTIDE ANALOG, C7EQ AM10B -261191.3664 -30.2346 ALANINE DIPEPTIDE ANALOG, C5 AM10C -261190.3846 -30.0934 ALANINE DIPEPTIDE ANALOG, C7AX AM10D -261187.4114 -30.3963 ALANINE DIPEPTIDE ANALOG, ALPHA' AM10E -261189.5901 -30.3345 ALANINE DIPEPTIDE ANALOG, BETA-2 AM10F -261188.3021 -30.2867 ALANINE DIPEPTIDE ANALOG, ALPHA-L AM12A -155555.6560 -25.4828 N-ETHYLFORMAMIDE, C-C-N-C GAUCHE AM12J -155554.9427 -25.6024 N-ETHYLFORMAMIDE, CCNC = 180 AM13A -202635.0911 -27.1400 N-OH,N-methylacetamide, ONC=O TRANS AM13B -202636.0783 -26.1171 N-OH,N-methylacetamide, ONC=O cis AM14A -227232.2873 -34.3231 N-OH,N-Etacetamide, ONC=O t, CCNO g AM14B -227231.0851 -34.2679 N-OH,N-Etacetamide, ONC=O t, CCNO t AM14C -227233.5452 -33.2217 N-OH,N-Etacetamide, ONC=O c, CCNO g AM14D -227233.6981 -33.1538 N-OH,N-Etacetamide, ONC=O c, CCNO g AM15A -227230.5786 -34.3815 N-OH,N-Mepropionamide, ONC=O t CCC=O c AM15B -227229.8157 -34.2257 N-OH,N-Mepropionamide, ONC=O t CCC=O sk AM15C -227231.6513 -33.3488 N-OH,N-Mepropionamide, ONC=O c CCC=O c AM15D -227231.1219 -33.1558 N-OH,N-Mepropionamide, ONC=O c CCC=O sk AM16A -285785.1151 -37.8763 GLYCINE DIPEPTIDE ANALOG, C7 AM16B -285782.9785 -38.3516 GLYCINE DIPEPTIDE, C5 AM17A -310384.3031 -44.6287 ALANINE DIPEPTIDE, C7EQ AM17B -310382.4465 -44.8457 ALANINE DIPEPTIDE, C5 AM17C -310382.1692 -44.5643 ALANINE DIPEPTIDE, C7AX AM17D -310378.6348 -44.9490 ALANINE DIPEPTIDE, ALPHA' AM17E -310380.8839 -44.8519 ALANINE DIPEPTIDE, BETA-2 AM17F -310379.8999 -44.7797 ALANINE DIPEPTIDE, ALPHA-L AR23A -194517.0392 -35.0242 ETHYLBENZENE, C-C-C-C SKEW AR23T -194515.6175 -35.3483 ETHYLBENZENE, C-C-C-C =0 DEG CA01A -118830.1488 -7.5935 CIS-METHANOIC ACID CA01B -118825.2116 -7.7376 TRANS-METHANOIC ACID CA02A -143431.9978 -15.1863 CIS-ETHANOIC ACID CA02B -143425.9489 -15.3809 TRANS-ETHANOIC ACID CA03A -168027.6522 -22.4862 PROPANOIC ACID, C-C-C=O CIS CA03B -168026.8861 -22.3976 PROPANOIC ACID, C-C-C=O SKEW CA04A -189783.0144 -10.4644 GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H CIS CA04B -189783.5576 -10.2696 GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H TRANS CA05A -190541.0902 -15.9324 GLYCOLIC ACID, O=C-C-O CIS CA05B -190539.3961 -15.9921 GLYCOLIC ACID, O=C-C-O SKEW CA07A -167261.2764 -18.2095 PROPENOIC ACID, C=C-C=O TRANS CA07B -167261.5595 -18.1399 PROPENOIC ACID, C=C-C=O CIS CA08A -236920.6514 -8.6976 OXALIC ACID, HOC=O TRANS, TRANS CA08B -236918.1388 -8.9918 OXALIC ACID, HOC=O CIS, CIS CA08C -236918.7457 -8.9502 OXALIC ACID, HOC=O CIS, TRANS CA09A -214388.0063 -17.3164 PYRUVIC ACID, H-O-C=0 TRANS CA09B -214386.0964 -17.5582 PYRUVIC ACID, H-O-C=O CIS CE01A -143415.2384 -15.2774 CIS-METHYL FORMATE CE01B -143409.4974 -15.3694 TRANS-METHYL FORMATE CE01J -143409.6239 -15.4728 TRANS-METHYL FORMATE, H8-C3-O2-C1 = 180 CE01K -143409.5526 -15.4183 TRANS-METHYL FORMATE H8-C3-O2-C1 = 150 CE01L -143409.4974 -15.3693 TRANS-METHYL FORMATE H8-C3-O2-C1 = 120 CE02A -168008.4705 -22.9551 TRANS-METHYL ACETATE CE02B -168016.8102 -22.8295 CIS-METHYL ACETATE CE05A -167245.9562 -18.6065 VINYL FORMATE, C=C-O-C TRANS CE05B -167243.2800 -18.4918 VINYL FORMATE, C=C-O-C CIS CE06A -168013.3587 -22.6713 CIS-ETHYL FORMATE, C-O-C-C ANTI CE06B -168013.1352 -22.5574 CIS-ETHYL FORMATE, C-O-C-C GAUCHE CE07A -192612.5471 -29.5732 ISOPROPYL FORMATE, C-C-O-C = G, A CE07B -192610.0960 -29.5986 ISOPROPYL FORMATE, C-C-O-C = G, G CE08A -288005.0516 -30.7260 PHENYL ACETATE, O=C-O-C CIS CE08B -288001.0713 -30.4042 PHENYL ACETATE, O=C-O-C TRANS CE10A -215126.4040 -23.5908 METHYL GLYCOLATE, O=C-C-O CIS CE10B -215124.8942 -23.6174 METHYL GLYCOLATE, O=C-C-O SKEW CJ01A -97593.2163 -26.4848 GAUCHE-1,3-BUTADIENE CJ01B -97595.6895 -26.4005 ANTI-1,3-BUTADIENE CJ01T -97591.9963 -26.6013 CIS-1,3-BUTADIENE, T-STATE CJ02A -122191.9912 -32.9905 2-METHYL-1,3-BUTADIENE, C=C-C=C GAUCHE CJ02B -122194.3230 -32.8599 2-METHYL-1,3-BUTADIENE, C=C-C=C TRANS CJ03A -169322.3623 -32.6593 2-METHYL-BUT-1-ENE-3-ONE, C=C-C=O CIS CJ03B -169324.5188 -32.5739 2-METHYL-BUT-1-ENE-3-ONE, C=CC=O TRANS CJ04A -179396.4149 -28.0851 2-METHYLPROPENAMIDE, C=C-C=O CIS CJ04B -179397.4958 -28.0572 2-METHYLPROPENAMIDE, C=C-C-O SKEW CJ05A -154798.6357 -21.5546 PROPENAMIDE, C=C-C=O CIS CJ05B -154798.0040 -21.5826 PROPENAMIDE, C=C-C=O SKEW CJ06A -144724.9295 -26.1359 BUT-1-ENE-3-ONE, C=C-C=O CIS CJ06B -144725.3746 -26.1202 BUT-1-ENE-3-ONE, C=C-C=O TRANS CJ07A -120122.7731 -18.9471 CIS-ACROLEIN CJ07B -120124.8914 -18.8559 TRANS-ACROLEIN CJ08A -144721.3562 -25.6190 2-METHYL-PROPENAL, C=C-C=O CIS CJ08B -144724.7618 -25.3580 2-METHYL-PROPENAL, C=C-C=O TRANS CJ09A -191860.3513 -24.7509 2-METHYLPROPENOIC ACID, C=C-C=O TRANS CJ09B -191859.8206 -24.6832 2-METHYLPROPENOIC ACID, C=C-C=O CIS CJ12A -218351.7596 -36.9580 2-PHENYLPROPENE, C=C-C-C NONPLANAR CJ12J -218350.2820 -37.0909 2-PHENYLPROPENE, PLANAR CJ13A -122194.0381 -33.1114 1,3-PENTADIENE, C=C-C=C S-TRANS CJ13B -122191.4916 -33.2249 1,3-PENTADIENE, C=C-C=C GAUCHE CJ13C -122192.7557 -33.1234 1,3-PENTADIENE, C-C=C-C CIS CO03A -120888.8909 -23.3983 CIS-PROPIONALDEHYDE CO03B -120888.0480 -23.4033 SKEW-PROPIONALDEHYDE CO05A -145490.6073 -30.5923 N-BUTANONE C-C-C=O CIS CO05B -145489.7554 -30.4565 N-BUTANONE C-C-C=O SKEW CO05J -145490.6079 -30.5916 N-BUTANONE, C-C-C=O = 0 DEG CO05K -145490.1709 -30.5742 N-BUTANONE, C-C-C=O = 30 DEG CO05L -145489.5998 -30.4989 N-BUTANONE, C-C-C=O = 60 DEG CO05M -145489.7523 -30.4621 N-BUTANONE, C-C-C=O = 90 DEG CO05N -145489.6073 -30.5122 N-BUTANONE, C-C-C=O = 120 DEG CO05O -145489.1238 -30.5934 N-BUTANONE, C-C-C=O = 150 DEG CO05P -145488.1535 -30.6778 N-BUTANONE, C-C-C=O = 180 DEG CO06A -170087.4265 -37.1903 METHYL ISOPROPYL KETONE, O=C-C(CH3)2-H TRANS CO06B -170086.7039 -37.2202 METHYL ISPROPYL KETONE, O=C-C(CH3)2-H CIS CO07A -145484.1358 -30.6647 BUTYRALDEHYDE, C-C-C-C ANTI CO07B -145484.1154 -30.5519 BUTYRALDEHYDE, C-C-C-C GAUCHE CO08A -144717.5223 -26.7246 BUT-3-ENEAL C=C-C-C SK, C-C-C=O CIS CO08B -144717.5168 -26.6429 BUT-3-ENEAL C=C-C-C SK-, C-C-C=O SK+ CO08C -144717.9505 -26.4982 BUT-3-ENEAL C=C-C-C SK+, C-C-C=O SK+ CO09A -169316.6492 -33.1260 3-METHYL-BUT-3-ENAL, C=C-C-C SK, CCC=O CIS CO09B -169317.4325 -32.7702 3-METHYL-BUT-3-ENEAL C=CCC SK, CCC=O SK CO10A -145485.7876 -30.1983 ISOBUTYRALDEHYDE, H-C2-C4-H GAUCHE CO10B -145485.4625 -30.1551 ISOBUTYRALDEHYDE, H-C2-C4-H ANTI CO10J -145484.3390 -30.1143 ISOBUTYRALDEHYDE, H-C2-C4-H = 0 DEG CO10K -145485.1634 -30.1132 ISOBUTYRALDEHYDE, H-C2-C4-H = 30 DEG CO10L -145485.7873 -30.1982 ISOBUTYRALDEHYDE, H-C2-C4-H = 60 DEG CO10M -145484.9193 -30.3191 ISOBUTYRALDEHYDE, H-C2-C4-H = 90 DEG CO10N -145484.2636 -30.3344 ISOBUTYRALDEHYDE, H-C2-C4-H = 120 DEG CO10O -145484.9138 -30.2236 ISOBUTYRALDEHYDE, H-C2-C4-H = 150 DEG CO10P -145485.4625 -30.1551 ISOBUTYRALDEHYDE, H-C2-C4-H = 180 DEG CO11A -144722.3159 -25.1336 CYCLOBUTANONE, PUCKERED CO11T -144721.8693 -25.3319 CYCLOBUTANONE, PLANAR CO12A -238968.2008 -25.8064 2-FORMYL PROPANAL, O-C-C-C(=O) ANTI CO12B -238968.4756 -25.7110 2-FORMYL PROPANAL, O-C-C-C(=O) GAUCHE CO13A -191845.3435 -26.4213 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC S-TRANS CO13B -191846.2807 -26.1890 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC GAUCHE CO14A -191853.5239 -25.8723 DIMETHYLGLYOXAL, S-TRANS CO14B -191848.0213 -25.9696 DIMETHYLGLYOXAL, CISOID CO14T -191847.4879 -25.9411 DIMETHYLGLYOXAL, CIS, TSTATE HL04A -174279.8702 -19.0098 1,2-DIFLUOROETHANE, ANTI HL04B -174280.5535 -18.9095 1,2-DIFLUOROETHANE, GAUCHE HL05A -626054.7549 -29.4833 1,2-DICHLOROETHANE, ANTI HL05B -626053.4684 -29.4828 1,2-DICHLOROETHANE, GAUCHE HL08A -386420.7148 -33.2700 CHLOROCYCLOBUTANE HL08J -386416.4511 -34.0074 CHLOROCYCLOBUTANE, PLANAR HL09A -136703.1117 -26.9221 1-FLUOROPROPANE, ANTI HL09B -136703.1657 -26.8989 1-FLUOROPROPANE, GAUCHE HL10A -362589.9507 -32.1603 1-CHLOROPROPANE, ANTI HL10B -362589.9579 -32.1235 1-CHLOROPROPANE, GAUCHE IM01A -93892.8711 -15.4040 FORMAMIDINE, H-N=C-N CIS, N PUCKERED IM01B -93895.0477 -15.2538 FORMAMIDINE, H-N=C-N ANTI, N-PUCKERED IM01T -93892.1914 -15.2038 FORMAMIDINE, H-N=C-N CIS, N PLANAR IM02A -83817.9819 -19.8405 N-METHYLFORMALDEHYDEIMINE, H-C-N=C CIS IM02T -83815.8189 -19.9392 N-METHYLFORMALDEHYDEIMINE, H-C-N=C = 180 IM04A -118483.3826 -21.9562 N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PUCKERED IM04B -118485.2704 -22.0642 N-METHYLFORMAMIDINE, N-C=N-C TRANS, N-PUCKERED IM04T -118482.6767 -21.7658 N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PLANAR IM05A -128559.7633 -18.4464 GUANIDINE, N-PUCKERED IM05T -128554.6739 -18.1462 GUANIDINE, PLANAR IM06A -153149.1462 -25.0303 N2-METHYLGUANIDINE, N-PUCKERED IM06T -153143.8557 -24.7302 N2-METHYLGUANADINE, PLANAR IM07A -107658.4075 -22.7781 BUTADIENE SCHIFF BASE, S-TRANS, HNCC C IM07B -107656.6874 -22.7611 BUTADIENE SCHIFF BASE, S-CIS, HNCC T KT02A -241784.6089 -45.2037 EQ 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI KT02B -241786.0974 -45.0167 AX 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI KT03A -168735.4118 -29.2176 2,4-DIOXAPENTANE GAUCHE+,GAUCHE+ KT03B -168732.8143 -29.3833 2,4 DIOXAPENTANE ANTI,GAUCHE KT04A -241790.0647 -44.9964 2,5-DIMETHYL-1,3-DIOXANE (5-EQ) KT04B -241789.5918 -44.8359 2,5-DIMETHYL-1,3-DIOXANE (5-AXIAL) KT05A -144150.3717 -21.6634 METHOXYMETHANOL, COCO G+, HOCO G+ KT05B -144148.0880 -21.6886 METHOXYMETHANOL, COCO G+, HOCO G- NC03A -84810.5644 -25.7768 N-ETHYLAMINE CATION NC03T -84807.8964 -25.8763 N-ETHYLAMINE CATION, H11-N3-C2-C1=0 NC05A -109407.0349 -33.0091 N-PROPLYAMINE CATION, GAUCHE NC05B -109407.0732 -33.0420 N-PROPYLAMINE CATION, ANTI NC07A -177992.6457 -34.8291 ETHYLGUANIDINE CATION, C-C-N=C ANTI NC07B -177992.2562 -34.6013 ETHYLGUANIDINE CATION, C-C-N=C GAUCHE NC11A -118724.5193 -24.4099 N-METHYLFORMAMIDINE CATION, C-N-C=N CIS NC11B -118723.1322 -24.5327 N-METHYLFORMAMIDINE CATION, C-N-C=N TRANS NH02A -109178.6039 -31.6006 ANTI-PROPYLAMINE NH02B -109178.3237 -31.5484 GAUCHE-PROPYLAMINE NH03A -109181.6428 -31.2712 ISOPROPYLAMINE - C1 (H-C-N-LP GAUCHE) NH03B -109182.1782 -31.2393 ISOPROPYLAMINE - CS (H-C-N-LP ANTI) NH03J -109179.3661 -31.3092 ISOPROPYLAMINE, H-C-N-H12 = 120 DEG NH03K -109180.7257 -31.2611 ISOPROPYLAMINE, H-C-N-H12 = 150 DEG NH03L -109181.6521 -31.2710 ISOPROPYLAMINE, H-C-N-H12 = 180 DEG NH03M -109180.4514 -31.3298 ISOPROPYLAMINE, H-C-N-H12 = 210 DEG NH03N -109179.3373 -31.3494 ISOPROPYLAMINE, H-C-N-H12 = 240 DEG NH03O -109180.8530 -31.2655 ISOPROPYLAMINE, H-C-N-H12 = 270 DEG NH03P -109182.1755 -31.2384 ISOPROPYLAMINE, H-C-N-H12 = 300 DEG NH04A -182226.1268 -46.8110 EQUATORIAL-CYCLOHEXYLAMINE NH04B -182225.5704 -46.6790 AXIAL-CYCLOHEXYLAMINE NH06A -108405.1067 -26.1327 EQUATORIAL AZETIDINE NH06J -108402.2250 -26.6916 AZETIDINE, RING PLANAR NH07A -157622.0947 -40.0115 EQUATORIAL-PIPERIDINE NH07B -157621.2207 -40.0957 AXIAL-PIPERIDINE NH09A -182215.4212 -46.4787 EQUATORIAL-N-METHYL PIPERIDINE NH09B -182211.7690 -46.5482 AXIAL-N-METHYL PIPERIDINE NH10A -35400.8855 -9.2278 AMMONIA NH10T -35395.8316 -8.7708 AMMONIA, PLANAR NH11A -84583.1674 -24.3436 ETHYLAMINE NH11B -84583.0841 -24.3461 ETHYLAMINE, C-C-N-LP ANTI NH14A -179980.4906 -24.8859 ANILINE, N PUCKERED NH14T -179978.3445 -24.8120 ANILINE, PLANAR NH15A -133020.8103 -32.8860 PYRROLIDINE, N-H EQ NH15J -133014.9963 -33.4684 PYRROLIDINE -- RING PLANAR NH16A -108412.9530 -27.6292 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP GAUCHE NH16B -108412.3823 -27.6997 3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE NH16C -108412.8367 -27.5970 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP ANTI NH17A -133012.1209 -34.1151 2-ME,3-AMINOPROPENE, C=C-C-N SK, C-C-N-LP GAUCHE NH17B -133011.3100 -34.2620 2-ME,3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE NH18A -119233.6845 -28.4224 ETHYLENEDIAMINE, N-C-C-N ANTI NH18B -119235.2803 -28.2150 ETHYLENEDIAMINE, N-C-C-N GAUCHE NH19A -204569.3274 -31.7564 N-METHYLANILINE, N-PUCKERED NH19T -204567.8008 -31.7890 N-METHYLANILINE, N PLANAR NH20A -156238.6333 -32.3532 METHYLETHYLAMINE OXIDE, CNCC ANTI NH20B -156237.1712 -32.4367 METHYLETHYLAMINE OXIDE, CNCC GAUCHE NH21A -156257.5472 -32.6676 METHYLETHYLHYDROXYLAMINE, CNCC ANTI NH21B -156255.8386 -32.6849 METHYLETHYLHYDROXYLAMINE, CNCC GAUCHE NH22A -131641.3735 -25.5235 ETHYLAMINE N-OXIDE ONCC GAUCHE NH22B -131640.5659 -25.6473 ETHYLAMINE N-OXIDE, ONCC ANTI NH23A -131663.8906 -25.8589 ETHYLHYDROXYLAMINE, ONCC GAUCHE NH23B -131663.6859 -25.8651 ETHYLHYDROXYLAMINE, ONCC ANTI OH02A -97042.6626 -21.1690 GAUCHE-ETHANOL OH02B -97042.6414 -21.1366 TRANS-ETHANOL OH02J -97041.1661 -21.2086 ETHANOL, C-C-O-H = 0 DEG OH02K -97042.0240 -21.1816 ETHANOL, C-C-O-H = 30 DEG OH02L -97042.6826 -21.1678 ETHANOL, C-C-O-H = 60 DEG OH02M -97041.9201 -21.1960 ETHANOL, C-C-O-H = 90 DEG OH02N -97041.4325 -21.2000 ETHANOL, C-C-O-H = 120 DEG OH02O -97042.1391 -21.1603 ETHANOL, C-C-O-H = 150 DEG OH02P -97042.6420 -21.1363 ETHANOL, C-C-O-H = 180 DEG OH03A -121638.1111 -28.4599 N-PROPANOL (C-C-O-H G; C-C-C-O A) OH03B -121637.9260 -28.4226 N-PROPANOL (C-C-O-H G+; C-C-C-O G-) OH03C -121638.1158 -28.4101 N-PROPANOL (C-C-O-H G+, C-C-C-O G+) OH03D -121637.9178 -28.4591 N-PROPANOL (C-C-O-H A; C-C-C-O A) OH03E -121638.0968 -28.3781 N-PROPANOL (C-C-O-H A; C-C-C-O G) OH04A -121642.1330 -28.2186 ANTI-GAUCHE ISOPROPANOL OH04B -121641.9006 -28.2589 GAUCHE-GAUCHE ISOPROPANOL OH04J -121640.6648 -28.2899 ISOPROPANOL, HCOH = 0 DEG OH04K -121641.2703 -28.2604 ISOPROPANOL, HCOH = 30 DEG OH04L -121642.1062 -28.2193 ISOPROPANOL, HCOH = 60 DEG OH04M -121641.6889 -28.2242 ISOPROPANOL, HCOH = 90 DEG OH04N -121640.7170 -28.2766 ISOPROPANOL, HCOH = 120 DEG OH04O -121641.2733 -28.2735 ISOPROPANOL, HCOH = 150 DEG OH04P -121641.8986 -28.2577 ISOPROPANOL, HCOH = 180 DEG OH06A -170083.0794 -36.9024 EQ CYCLOPENTANOL, CS OH06B -170083.3133 -36.7312 AX CYCLOPENTANOL, CS OH06C -170083.0880 -36.8700 EQ CYCLOPENTANOL, C1 OH06D -170084.4248 -36.6685 AX CYCLOPENTANOL, C1 OH06J -170076.9619 -37.4400 CYCLOPENTANOL, RING PLANAR, CS OH07A -194685.9117 -43.8801 EQ CYCLOHEXANOL, CS OH07B -194684.9817 -43.8459 AX CYCLOHEXANOL, CS OH07C -194686.1253 -43.8432 EQ CYCLOHEXANOL, C1 OH07D -194685.8656 -43.7750 AX CYCLOHEXANOL, C1 OH10A -96279.5388 -16.9314 trans-VINYL ALCOHOL OH10B -96281.1807 -16.7229 cis-VINYL ALCOHOL OH11A -217030.8927 -29.0069 BENZYL ALCOHOL, H-O-C-C GAUCHE OH11B -217029.7488 -29.0211 BENZYL ALCOHOL, H-O-C-C ANTI OH12A -120870.8294 -24.5649 PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H A OH12B -120870.8700 -24.6480 PROPEN-3-OL, C=C-C-O CIS, C-C-O-H A OH12C -120872.1678 -24.4650 PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H G OH13A -145470.2558 -31.0885 2-ME-PROPEN-3-OL, C=CCO SKEW, CCOH A OH13B -145469.7302 -31.2354 2-ME-PROPEN-3-OL, C=C-C-O C, CCOH A OH14A -146237.6038 -35.4172 SEC-BUTANOL, GA/AG OH14B -146237.4883 -35.4328 SEC-BUTANOL, GA/GA OH14C -146237.3897 -35.4589 SEC-BUTANOL, GA/GG OH14D -146237.1172 -35.4294 SEC-BUTANOL, AG/AG OH14E -146237.3282 -35.4034 SEC-BUTANOL, AG/GA OH14F -146237.0146 -35.4476 SEC-BUTANOL, AG/GG OH14G -146236.8926 -35.3856 SEC-BUTANOL, GG/AG OH14H -146237.0666 -35.3829 SEC-BUTANOL, GG/GA OH14I -146236.4397 -35.4515 SEC-BUTANOL, GG/GG OH14R -146232.0470 -35.5777 SEC-BUTANOL, CM/AG, APPROX TS OH14S -146231.2845 -35.6585 SEC-BUTANOL, CM/GG, APPROX TS OH14T -146235.8387 -35.4903 SEC-BUTANOL, GA/CM, APPROX TS OH14U -146236.3551 -35.4785 SEC-BUTANOL, GA/MP, APPROX TS OH14V -146236.3319 -35.4643 SEC-BUTANOL, GA/PC, APPROX TS OH14W -146234.2855 -35.5552 SEC-BUTANOL, MP/AG, APPROX TS OH14X -146233.6838 -35.5964 SEC-BUTANOL, MP/GG, APPROX TS OH14Y -146232.3793 -35.5627 SEC-BUTANOL, PC/AG, APPROX TS OH14Z -146232.3676 -35.5940 SEC-BUTANOL, PC/GG, APPROX TS OH15A -144151.7817 -22.1152 1,2-ETHANDIOL (O-C, C-C, C-O all anti) OH15B -144154.7476 -21.8506 1,2-ETHANEDIOL (O-C g-, C-C g, C-O a) OH15C -144154.2723 -21.8362 1,2-ETHANDIOL (O-C G-, C-C G, C-O G) OH15D -144153.1994 -21.9984 1,2-ETHANEDIOL (O-C g, C-C g-, C-O g) OR01A -121628.8533 -28.6555 ANTI-METHYL-ETHYL-ETHER OR01B -121627.4049 -28.6945 GAUCHE-METHYL-ETHYL-ETHER OR02A -120867.1175 -24.0571 CIS-METHYL VINYL ETHER OR02B -120864.4401 -24.4632 SKEW-METHYL VINYL ETHER OR03A -146227.3754 -35.9938 DIETHYL ETHER, ANTI, ANTI OR03B -146225.8816 -36.0172 DIETHYL ETHER, ANTI, GAUCHE OR04A -219268.8725 -51.2640 EQUATORIAL-METHOXYCYCLOHEXANE, CS OR04B -219271.1663 -51.0689 AXIAL-METHOXYCYCLOHEXANE, C1 OR04C -219270.9543 -51.2750 EQUATORIAL-METHOXYCYCLOHEXANE, C1 OR05A -120862.3440 -23.5964 OXETANE, C2 OR05T -120862.2833 -23.7400 OXETANE, PLANAR OR07A -145478.2693 -30.2110 TETRAHYDROFURAN, C2 OR07T -145473.5641 -30.7178 TETRAHYDROFURAN, RING PLANAR OR11A -167989.0305 -23.9878 DIOXOLANE, C2 OR11T -167984.9966 -24.4094 DIOXOLANE, RING PLANAR OR13A -146226.9794 -35.6697 METHYL ISOPROPYL ETHER, H-C-O-CH3 GAUCHE OR13B -146225.0257 -35.7193 METHYL ISOPROPYL ETHER, H-C-O-CH3 ANTI OR14A -217023.3030 -29.2902 METHYL PHENYL ETHER OR14J -217021.3464 -29.3398 METHYL PHENYL ETHER, C-O-C-C = 90 RA02A -49932.0822 -20.3186 ETHANE RA02T -49929.0522 -20.4370 ETHANE, ECLIPSED RA04A -99123.0838 -34.8692 ANTI-BUTANE RA04B -99122.4745 -34.8252 GAUCHE-BUTANE RA04T -99117.1425 -35.0221 CIS-BUTANE, C-C-C-C = 0 DEG RA06A -98353.7605 -29.2795 CYCLOBUTANE RA06T -98350.7622 -29.8632 CYCLOBUTANE, RING PLANAR RA07A -122969.4553 -36.1233 CYCLOPENTANE, HALF-CHAIR (C2) RA07T -122963.6832 -36.7269 CYCLOPENTANE, RING PLANAR RA08A -147571.1482 -43.2516 CYCLOHEXANE -- CHAIR RA08B -147564.9323 -43.3310 CYCLOHEXANE -- TWIST-BOAT (C2) RA10A -172169.2454 -49.9851 EQUATORIAL-METHYLCYCLOHEXANE RA10B -172167.6070 -49.9372 AXIAL-METHYLCYCLOHEXANE RA12A -148316.2912 -48.3058 2,3-DIMETHYLBUTANE RA12B -148316.3740 -48.2659 2,3-DIMETHYLBUTANE, H-C2-C3-H ANTI RA14A -196750.1140 -58.3269 Cyclooctane, "crown" conformation (D4d) RA14B -196752.6549 -57.7833 Cyclooctane, "Boat-chair" (Cs) RA14C -196750.9099 -57.8192 Cyclooctane, "Twist-boat-chair" (C2) RA14D -196749.7452 -57.7239 Cyclooctane (S4) RA15A -122952.0826 -36.1430 METHYLCYCLOBUTANE - EQUATORIAL RA15B -122951.2669 -36.1829 METHYLCYCLOBUTANE - AXIAL RA15J -122949.0904 -36.6657 METHYLCYCLOBUTANE - RING PLANAR RA16A -221343.8384 -65.1236 Cyclononane, [144] (C2) RA16B -221346.2231 -64.7041 Cyclononane, [333] (D3) RA16C -221344.9080 -65.0339 Cyclononane, [225] (C2) RA16D -221342.3782 -64.9036 Cyclononane, [234] (C1) RA16E -221342.5148 -65.0394 Cyclononane, (C1) (A) RE03A -98357.2587 -30.9463 CIS-1-BUTENE RE03B -98357.6276 -30.8373 SKEW-1-BUTENE RE04A -122953.2655 -38.0399 1-PENTENE, C-C-C-C ANTI RE04B -122952.7551 -37.9329 1-PENTENE, C-C-C-C GAUCHE RE05A -122956.2596 -37.3516 2-METHYL-1-BUTENE, C=C-C-C SKEW RE05B -122956.1449 -37.4889 2-METHYL-1-BUTENE, C=C-C-C CIS RE07A -122187.3331 -34.0269 1,4-PENTADIENE, C=C-C-C SK+,SK- RE07B -122187.7367 -33.9577 1,4-PENTADIENE, C=C-C-C SK-,SK- RE08A -98359.9258 -30.6831 TRANS-2-BUTENE RE08B -98358.6132 -30.7230 CIS-2-BUTENE RE10A -122955.4975 -37.6898 TRANS-2-PENTENE RE10B -122954.1769 -37.7011 CIS-2-PENTENE SR02A -299470.3357 -27.5918 ETHANETHIOL,C-C-S-H GAUCHE SR02B -299469.6048 -27.5809 ETHANETHIOL, C-C-S-H ANTI SR04A -573603.7950 -40.8783 ETHYLMETHYLDISULFIDE, C-C-S-S-GAUCHE SR04B -573602.9863 -40.9312 ETHYLMETHYLDISULFIDE, C-C-S-S ANTI SR07A -394863.2334 -27.7986 THIOPHENOL, NONPLANAR SR07T -394863.0478 -27.8095 THIOPHENOL, PLANAR SR08A -419458.7099 -33.9050 METHYL PHENYL SULFIDE, C-C-S-C CA 90 SR08T -419458.4612 -33.9606 METHYL PHENYL SULFIDE, C-C-S-C CIS SR09A -324066.4563 -34.7617 1-PROPYLTHIOL, S-C-C-C A, H-S-C-C G SR09B -324066.1860 -34.7319 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C G SR09C -324065.2895 -34.7022 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C A SR11A -549006.6480 -34.7080 1,2-ETHANEDITHIOL, ALL TRANS SR11B -549005.8009 -34.6451 1,2-ETHANEDITHIOL, HSCC A,A SCCS G SR11C -549007.6611 -34.5602 1,2-ETHANEDITHIOL, HSCC A,G; SCCS G SR12A -348660.9163 -41.2298 METHYL PROPYL SULFIDE, CSCC G, SCCC A SR12B -348660.9239 -41.1358 METHYL PROPYL SULFIDE, CSCC G-, SCCC G- SR12C -348660.3047 -41.1834 METHYL PROPYL SULFIDE, CSCC A, SCCC G SR12D -348660.6266 -41.2667 METHYL PROPYL SULFIDE, CSCC A, SCCC A