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Showing structure for CDB000432 (Cannabiorcol)
59444404 -OEChem-12282223293D 37 39 0 0 0 0 0 0 0999 V2000 0.7739 -1.9749 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 2.8069 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -2.1371 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -0.8847 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 0.3764 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 0.4202 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -0.7687 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -3.3102 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -2.5721 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 -0.9583 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 1.5264 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.5961 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 1.4358 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 -0.7828 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 0.1942 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 0.3953 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 1.5838 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 2.6718 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 0.3820 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -4.1547 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 -3.0191 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -3.6780 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -3.4467 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -2.8198 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -1.7824 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 -1.9144 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 2.5206 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -1.7197 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 0.1056 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 2.5006 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 3.4772 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 3.0039 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8433 2.5026 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 -0.5991 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 1.1104 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 0.6233 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 3.4799 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 14 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 15 2 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 59444404 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 -0.14 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.14 19 0.14 2 -0.53 26 0.15 27 0.15 28 0.15 29 0.15 3 0.42 30 0.15 37 0.45 4 -0.14 7 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 3 3 8 9 hydrophobe 6 1 3 4 5 6 7 rings 6 4 5 10 11 13 15 rings 6 6 7 12 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 9 > <PUBCHEM_CONFORMER_ID> 038B0CB400000001 > <PUBCHEM_MMFF94_ENERGY> 71.2989 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.495 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18126543817645904072 10382601 240 17899424082052233321 10411042 1 17690561205496417782 10608611 8 18268991054180671432 10693767 8 17699557053194476207 10948715 1 18408323254826911611 10967382 1 18411700954505157021 12011746 2 18409728482200378564 12035759 4 18126536056123106695 12403259 226 18126000700906897345 12403260 363 18338788013609447205 12403814 3 17530679918346901228 12500047 106 18411978074733429500 12553582 1 17112418268926281634 12592029 89 18261676965488405867 12730499 353 18190458247942798253 13140716 1 18049729821097740971 13380535 76 18411419514004450198 13464514 151 18194685856649120045 13583140 156 17022895770336781433 138480 1 17474670546846191095 14790565 3 18267595619349074616 15042514 8 18192999442188735603 15196674 1 18410856512516546644 15309172 13 18411145710029188921 16945 1 18340761658334984679 17804303 29 18339084911987836548 18186145 218 18201167554666524341 18219364 16 18338529542746898393 19591789 44 18410857629181949143 20510252 161 18342460386931259585 20645477 70 18050280372076606229 21267235 1 18411709806480278870 21279426 13 18196376923055225206 21421861 104 17539976069847558953 21501502 16 18122626329875714108 21524375 3 18335137583587046495 22182313 1 18269578085820705238 2334 1 18410857624828628245 23402539 116 18271516533837339052 23419403 2 16197886145235046779 23558518 356 18118679061414737528 23559900 14 18343866611560006324 238 59 17467591977144340013 25 1 18338515231546336429 2748010 2 18339372854942675951 298252 57 18410011009497084059 3084891 72 18341611447958863688 3091708 16 9196064008096525387 335352 9 18411982476800393860 34934 24 18198053686561325021 350125 39 18410299150695775265 394222 165 18043811974591385482 5104073 3 18410012091791686048 54173680 148 18121500416810000690 559249 180 18335416834419622314 59755656 215 18410856551720034791 6138700 20 18122065291531613750 69090 78 18342455988768742623 7364860 26 17979353058437707159 81228 2 17902501924451886137 8809292 202 18264210377723003474 9709674 26 18270123529903899646 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 6.57 3.36 0.8 3.41 1.1 -0.17 -3.77 0.56 -1.93 -0.16 -0.06 0.42 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 835.655 > <PUBCHEM_SHAPE_VOLUME> 206.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000432 (Cannabiorcol)
