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Showing structure for CHEM042921: carmantadine
37906 -OEChem-10101914493D 38 41 0 1 0 0 0 0 0999 V2000 2.9457 1.9509 0.7426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 0.7513 -1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 -0.7788 -0.5711 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2293 -0.3295 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 0.1567 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 1.5557 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 -0.8379 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 -0.3055 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 1.0895 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -1.2978 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 1.5675 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 -0.8133 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 0.5783 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 -0.2886 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2907 -2.1429 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -1.7092 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 0.8537 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.1741 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 2.5624 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -1.5276 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 0.4643 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -1.2496 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 1.1011 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 1.8056 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -2.3271 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 -1.3345 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 1.9151 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 2.2763 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 -1.8210 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 -0.5060 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 0.9102 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 0.5718 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -0.0612 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 -2.9235 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -2.5343 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -2.0788 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -1.9074 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.6702 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 38 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 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 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 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 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37906 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.65 14 0.26 15 0.21 17 0.67 2 -0.57 3 -0.69 38 0.5 4 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 cation 3 1 2 17 anion 4 3 14 15 16 rings 6 4 5 6 8 9 11 rings 6 4 5 7 8 10 12 rings 6 4 6 7 9 10 13 rings 6 5 6 7 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000941200000001 > <PUBCHEM_MMFF94_ENERGY> 58.001 > <PUBCHEM_FEATURE_SELFOVERLAP> 58.246 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18410004425749737583 10948715 1 18044650898296424461 12173636 292 17561370577691079049 12423570 1 11714268381310751301 12491281 212 18339927013145625441 12808571 1 17060072465958204626 12932764 1 18413674608137016742 13024252 1 15792305778330412543 13294875 104 15945093750358473364 13296908 3 17749111062688927563 13571099 52 16154255127511145271 13693222 15 17967256407349126938 13693222 7 18272647909611147640 14223421 5 18335426780698801114 14289901 80 17458067087931978042 14787075 74 17409356716971534111 15219456 202 18186522072653580194 15309172 13 18336550507578759246 15375462 6 18335420153490319311 15775835 57 18341900683830552452 15852999 172 16009016289848872963 16945 1 18060128856181417067 18186145 218 18059860605767628992 18981168 100 17988626498325156360 19868273 293 16127812946494199641 19868273 325 15697991942568176643 200 152 18271512139800926055 20525323 117 18335139795436954267 20653085 51 18119523246137774893 21501502 16 18337389335892126530 21524375 3 18339924939272345018 22854114 111 18411979174308146560 23236772 104 18201159948537971027 23388829 49 18265617765475653965 23557571 272 17676498279983050819 23559900 14 17458620078151820882 2748010 2 18186804638589050471 296302 2 16153426185679483620 369184 2 17968377849343699227 7364860 26 18341045203997751950 74978 22 18198904716897892150 8030462 33 17418085477759911082 81228 2 17474109177820672890 > <PUBCHEM_SHAPE_MULTIPOLES> 333.13 5.32 1.93 1.31 2.8 0 -0.16 -0.97 0.2 0.75 -0.02 -0.65 -0.11 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 728.072 > <PUBCHEM_SHAPE_VOLUME> 175.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042921: carmantadine
