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Showing structure for CHEM018670: Artenimol
179336 -OEChem-10091913353D 44 47 0 1 0 0 0 0 0999 V2000 -0.6267 0.5254 1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 0.9252 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 1.9447 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 1.6091 1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 1.3185 -1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -0.1499 0.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7346 -1.5371 0.3620 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4858 -0.3014 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0279 -2.5795 -0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1676 0.6833 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1955 -1.3534 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 1.0904 0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2192 -1.4573 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -2.6964 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 1.1025 0.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9894 -0.2207 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 1.8625 -0.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6183 -3.9697 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 1.0267 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 2.1772 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -1.9150 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -0.6577 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.2472 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 0.1404 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -1.5046 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -1.0594 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 1.6695 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -2.3436 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -1.5077 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -3.4087 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -3.0943 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 -0.2792 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -0.2671 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 2.8910 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -4.3280 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -3.9657 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -4.6969 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.5427 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 2.0366 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 0.4785 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 3.1240 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 1.9006 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 2.3674 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 0.6084 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 179336 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.28 10 0.56 15 0.56 17 0.56 2 -0.56 3 -0.56 4 -0.28 44 0.4 5 -0.68 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 6 3 6 8 10 12 17 rings 6 6 7 8 9 11 14 rings 9 1 2 4 6 7 10 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 0002BC8800000001 > <PUBCHEM_MMFF94_ENERGY> 76.1494 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.689 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17762063533102908286 10863032 1 18341888554710955361 10948715 1 18341884186703017008 10967382 1 17906733596619886843 11370993 70 18341035363684182545 11578080 2 12561642621897608205 11680986 33 18338235955630025475 12423570 1 8246818777259522658 12524768 44 18047184146826263155 12553582 1 17185879935155393610 13027679 85 17476361595645048118 13132413 78 17120580506327231465 13140716 1 18337950065432157523 13172582 1 18188201005576815088 144361 1 18041296429542076772 14787075 74 17630029693104485201 14817 1 11045591785742366622 15309172 13 18410300232621098857 16752209 62 18265897041138965215 16945 1 18194402414345077847 19591789 44 18410577258397234766 19868273 325 17402337460536113070 20510252 161 18127413568800733200 20588541 1 17833551197754730651 20905425 154 18198911498751888854 22112679 90 17689715685143390362 22149856 69 18340217285523939225 22802520 49 16896227319058280606 2334 1 18410012139094523075 23419403 2 16255829999927799034 23557571 272 17479745261513162560 238 59 17324884138044810597 2748010 2 18337112271868213687 350125 39 18411429392434564235 6992083 37 18116132528429486032 7364860 26 18197775492649120841 81228 2 17620483840283723322 84936 182 17987222335929876384 90525 40 18262801894553245484 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 4.42 3.54 1.15 0.1 3.43 0.05 -2.64 -0.46 -0.35 0.72 0.37 -0.46 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 817.83 > <PUBCHEM_SHAPE_VOLUME> 202.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018670: Artenimol
