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Showing structure for CHEM027780: Cabbage identification factor 1
100978913 -OEChem-03252300533D 28 31 0 1 0 0 0 0 0999 V2000 -3.4976 -1.6972 0.1800 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 2.4592 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 1.4573 -1.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.2501 0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 1.1545 0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 -2.5330 -0.3279 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 0.7113 0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0074 0.0555 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 -0.0865 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -1.5336 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -1.0629 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -0.5092 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 0.8275 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 1.5576 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.2497 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -1.0184 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 1.6853 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 -0.1529 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 1.1854 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 1.3703 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -0.2915 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 0.3999 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -3.0853 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -2.0492 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 2.7183 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -0.5158 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 1.8388 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 3.0240 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 100978913 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.37 10 0.64 11 -0.01 12 0.03 13 0.18 14 0.66 15 0.02 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.57 4 -0.47 5 -0.63 6 -0.62 7 0.43 8 0.49 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 3 2 3 14 anion 3 4 5 8 cation 3 4 6 10 cation 5 1 4 7 9 10 rings 5 5 8 11 12 13 rings 6 12 13 16 17 18 19 rings 6 4 6 8 10 11 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0604D0E100000001 > <PUBCHEM_MMFF94_ENERGY> 59.4744 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.105 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18341048609721954464 10646746 165 18408885131412983884 10922523 26 18410578409395079518 10967382 1 18342181042337325330 11132069 177 18339081591714314323 11543360 7 14620502454907820776 12173636 292 18411979165486246493 12403259 226 18341327902528237705 12403259 415 18343302591410915144 12403814 3 18335424616404289243 12670546 56 17749097894693523794 12730499 353 18192714441328523053 13140716 1 18339074887444549194 13464514 151 17980199677906333757 13583140 156 17313372431464008672 14251751 93 18408317787407526938 14289901 80 17168153338129853514 14614273 12 18409166619369704367 15196674 1 18342744043550896306 15219456 202 18410858724313869248 15309172 13 18341341032422564275 16945 1 18198345043988543986 17357779 13 18193256702244839743 17802600 8 18340484568535551594 18186145 218 18201445761610875224 18219364 16 18340496577337951561 19591789 44 18412267237585945186 200 152 17775279491565566471 20510252 161 18343586278036872299 20645477 56 18341331210059283056 20645477 70 17489320667993300310 21267235 1 18270131226622677674 21524375 3 18341335569013589154 2334 1 18341611568143906594 23402539 116 18269269243866408775 23419403 2 16467500282015666650 23493267 7 18114463370609113960 23557571 272 18408895035217412397 23559900 14 18130791132205829414 238 59 17324044102613758533 25 1 18268424629387496789 2748010 2 18341898497686969510 335352 9 18268432317906555494 350125 39 18340211894020767985 4214541 1 18411703196863226976 5104073 3 18341897415566370890 559249 180 18335977576696790482 633830 44 17632028446208562028 69090 78 18271526493492172714 81228 2 17836631299238869675 9709674 26 18271816773542483806 > <PUBCHEM_SHAPE_MULTIPOLES> 368.18 7.91 2.43 0.87 4.11 0.19 0.12 -1.95 -0.35 -1.51 0.43 -0.48 -0.24 0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 819.385 > <PUBCHEM_SHAPE_VOLUME> 198.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027780: Cabbage identification factor 1
