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Showing structure for T3D3713: Scirpene
14083644 -OEChem-10171914133D 39 42 0 1 0 0 0 0 0999 V2000 1.5147 -0.0326 -2.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 1.7347 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 -0.7590 0.3851 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7623 0.2189 -0.6761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2739 -0.6814 0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4506 1.5611 -0.1264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0129 -0.0624 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 0.0100 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 1.4550 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 0.8160 0.6843 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8567 -2.1803 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 -1.2595 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -1.5007 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 1.0789 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -1.1297 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 0.2107 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 0.5204 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 2.3884 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -0.3938 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.2713 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 0.8690 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 -0.9233 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 2.0293 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 1.8140 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 1.1107 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -2.6311 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -2.1945 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -2.8312 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -2.3167 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -0.7390 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -2.5721 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -1.1975 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -1.3779 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 2.0427 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 -1.9150 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -1.3070 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 0.5161 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 1.5021 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 -0.2291 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 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 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14083644 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 7 2 8 6 10 9 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.3 10 0.42 14 -0.29 15 0.14 16 -0.28 17 0.14 2 -0.56 21 0.1 22 0.1 3 0.09 34 0.15 4 -0.04 6 0.38 8 -0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 6 5 10 12 14 15 16 rings 8 2 3 4 5 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 00D6E63C00000001 > <PUBCHEM_MMFF94_ENERGY> 65.4273 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.305 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17632288046837595892 10948715 1 17842822589285579912 11031198 65 18113910359331340847 12423570 1 13970361139072252880 12808571 1 16805331032139934319 13538477 17 17676773170595327683 13571099 52 18127961121385984488 14115302 16 17967256390338186130 14142880 1 14288174167437631173 14181834 199 17676477342122893066 144361 1 17987812902553963726 14761567 1 18191048788021895154 14817 1 13178833575971962034 15775835 57 18260265256993451965 16945 1 18412824681411801025 1813 80 17315907772677246522 18186145 218 18130788937023834465 19786989 88 16370444479434703079 20559304 39 18338510842242779651 20645476 183 17603875545558354243 22802520 49 18269296658199066566 23419403 2 17612270149606973634 23557571 272 17702370944073409563 23559900 14 18264791964415229060 25 1 18114188531430598261 2748010 2 18048612700109248008 296302 2 17631721789759454401 430814 3 16444206368108969004 5084963 1 18115588115227678283 528886 8 17749967625497110606 549884 4 18409173207511926397 63268167 104 18335422322712411489 7364860 26 18201710735123021578 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 4.89 1.81 1.57 4.72 0.23 -0.1 -0.65 -1.25 -0.43 0.33 -1.04 0.19 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 731.538 > <PUBCHEM_SHAPE_VOLUME> 184.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3713: Scirpene
