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Showing structure for CHEM018171: Linopirdine
3932 -OEChem-10131909063D 51 55 0 0 0 0 0 0 0999 V2000 -0.1077 -0.5283 2.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -0.7110 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 -0.1495 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 0.2820 0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 1.4670 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.5109 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 2.0607 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 2.1329 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -0.0484 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 0.2139 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 2.6239 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 1.2859 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 1.4843 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 0.0125 -2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -2.1183 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 2.4255 -2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 1.1284 -3.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 1.6421 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 0.4214 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 0.2222 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 1.9546 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -2.6584 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -2.9774 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 0.8962 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 -0.1425 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 -0.4600 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 1.3222 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -4.0409 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -4.3600 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 -4.8919 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 3.1154 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 2.0598 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 2.0787 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 3.2051 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 3.6279 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.9633 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 3.2798 -3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 0.9876 -4.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 2.4826 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 0.0425 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 -0.0679 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 2.7995 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -2.0482 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -2.6051 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 1.1317 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5423 -0.9750 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -1.2987 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 1.6506 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 -4.4556 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -5.0230 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -5.9683 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 24 2 0 0 0 0 3 26 1 0 0 0 0 4 25 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 27 2 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 43 1 0 0 0 0 23 29 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3932 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 -0.57 10 0.12 11 -0.15 12 -0.14 13 -0.14 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.16 26 0.16 27 0.16 28 -0.15 29 -0.15 3 -0.62 30 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.2 50 0.15 51 0.15 6 -0.14 7 0.14 8 0.14 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 5 2 5 6 9 10 rings 6 15 22 23 28 29 30 rings 6 3 12 18 20 24 26 rings 6 4 13 19 21 25 27 rings 6 6 10 11 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00000F5C00000001 > <PUBCHEM_MMFF94_ENERGY> 119.3026 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.682 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17758686541983653404 12156800 1 17905355122829796982 12293681 25 17198866082169871191 133893 2 17479703071743062710 14863182 85 18339093661089452123 15840311 113 13984945070051374693 16945 1 17346597482348537185 17818456 19 17762618790870551735 19930381 70 17980770337816791818 20028762 73 17916862568734968591 20905425 154 17343517608798293504 21330990 113 18336263449023244692 22121540 332 13986314095109145327 22956985 138 18049434847029016738 23419403 2 17687738337929041245 23559900 14 18051126991054388603 3383291 50 18201439117835532338 35225 105 18057607774787175206 404807 78 17684330188088728727 5080951 261 17903598047946383456 5845 1 15471923302301397186 > <PUBCHEM_SHAPE_MULTIPOLES> 596.57 6.16 4.78 2.56 1.11 8.44 -1.71 -3 2.58 -1.09 -1.36 -0.11 -1.17 0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1342.588 > <PUBCHEM_SHAPE_VOLUME> 309.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018171: Linopirdine
