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Showing structure for CDB000233 (cannabisativine)
442846 -OEChem-12282219443D 66 67 0 1 0 0 0 0 0999 V2000 2.1346 0.0718 1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 0.2463 -1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 2.6508 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 0.2803 0.6953 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.5310 -2.7432 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 0.4717 -1.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 0.7696 0.0042 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5562 1.2808 0.6991 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9859 -0.0547 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0754 2.5179 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -1.0404 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 0.3716 -0.2953 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0766 2.2213 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 1.6977 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 3.0104 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -1.8054 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 -0.4900 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -3.0418 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -0.0972 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 1.6830 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -0.9404 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6132 -2.0704 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 0.2153 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9042 -2.0112 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8297 -1.2752 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -0.5304 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -1.3883 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 0.6869 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 0.8776 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -1.1162 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 3.3240 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 2.2756 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -1.6705 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -0.9529 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 1.4024 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 2.6819 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 1.0396 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 2.7056 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 4.0410 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -2.1330 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -1.1635 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2535 -1.5446 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 -0.4021 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -3.6413 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 -3.6728 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.9642 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -0.2271 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -0.2414 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 -2.0006 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 -0.8265 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 0.9909 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 -3.6202 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 -0.2420 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 -2.6154 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -1.0559 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8258 0.7220 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0457 0.6844 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2482 -3.0362 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6828 -1.5419 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 -1.7755 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8166 -1.3711 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0987 -0.6251 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4508 0.5221 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2260 -2.4441 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 -1.2934 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3146 -1.0774 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 48 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 52 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 6 53 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 442846 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 49 61 14 48 65 6 35 3 52 38 64 36 11 58 39 13 57 51 27 63 50 62 34 20 19 44 59 9 29 22 54 17 21 41 2 37 31 47 23 45 12 26 18 8 56 32 40 4 30 16 10 7 25 15 5 43 55 60 33 53 24 42 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 0.14 11 0.27 12 0.28 13 -0.29 14 0.06 15 -0.29 18 0.27 2 -0.68 20 0.57 22 0.27 23 0.3 3 -0.57 36 0.15 39 0.15 4 -0.81 48 0.4 5 -0.9 51 0.4 52 0.36 53 0.37 6 -0.73 7 0.41 8 0.27 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 4 17 19 21 26 hydrophobe 6 4 7 8 10 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006C1DE00000001 > <PUBCHEM_MMFF94_ENERGY> 36.8387 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.896 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 10663825174285850174 10076449 9 18341899618594371090 10165383 225 18187643536877876845 10577160 183 17385994032665977482 10670039 82 18186796981131990015 10674148 151 18201718436595365409 11315181 36 18409456860949770056 12104220 1 18059866021595166449 12166972 35 18260832618153119316 12645989 146 18197776803200611879 12760667 363 18342742943933909835 12788726 201 18334852814386465667 12954195 1 18409165507067964361 13782708 43 17489591122104976086 14251740 79 18334295388103644075 14251752 14 17967245420986742674 14251757 5 18188209917982685835 14674994 50 16558454405095698286 14931854 50 18262501642591713199 15082195 135 17606128518252183364 15183329 4 17530960285507035014 15461852 350 18410018711465040422 16752209 62 18261105301157305539 18603816 31 16917062300080592015 19377110 9 13542466432643244582 19958102 18 18114177501955309958 23559900 14 18265327489873992633 2838139 119 16226052162968370132 3004659 81 18114178674950431690 335352 9 18409160001363067789 437815 12 18273216429931423563 445580 160 18413108377029489942 484989 97 18187650275132697515 5085150 59 18410002226986004058 56616090 284 18343018882760871537 58902169 19 17458350736847982486 5969126 39 18131353003399708040 59755656 215 18410573977226992942 9862886 166 18408323297982378006 999808 66 17489587848891289628 > <PUBCHEM_SHAPE_MULTIPOLES> 523.1 19.06 3.21 1.37 43.1 0.42 0.04 -13.07 -8.57 -4.5 1.04 -0.78 0.11 1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1026.808 > <PUBCHEM_SHAPE_VOLUME> 309.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000233 (cannabisativine)
