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Showing structure for CHEM018127: Procodazole
65708 -OEChem-10191920523D 24 25 0 0 0 0 0 0 0999 V2000 4.8455 0.0302 -1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -0.0673 0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -1.0749 0.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 1.1477 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 0.0053 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 0.0641 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.7015 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 0.6902 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -0.0170 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -1.4391 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 1.4050 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 -0.7115 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 0.6853 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -0.0166 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -0.8756 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0387 0.8760 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -2.0244 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -0.9135 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 0.8671 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 -2.5231 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 2.4903 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 -1.2441 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 1.2230 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 0.0228 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65708 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 6 4 8 7 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.66 17 0.27 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.5 3 0.03 4 -0.57 5 0.18 6 0.01 7 -0.15 8 0.23 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 donor 3 1 2 14 anion 3 3 4 6 cation 5 3 4 6 7 8 rings 6 7 8 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000100AC00000001 > <PUBCHEM_MMFF94_ENERGY> 17.6053 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.685 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 18411989069627966459 11401426 45 18411130346625066448 12032990 46 18130506422248092571 12186901 62 18411981338950590789 12236239 1 17676203563326539832 14911166 2 18411972564622594309 14993402 34 17967529090775663501 16945 1 18337939152610964817 17870717 6 18201170883355876118 18186145 218 18335131016297337681 1986462 14 18341895186071862589 200 152 15913326883678256027 20279233 1 17775286062680925966 20300324 65 18410011057031588485 20325693 3 18410580578348256887 204376 136 15213024859989572672 20645476 183 17894629283763746963 20645477 56 18339364067882933673 20645477 70 16630530592531898446 20871999 31 18408599262811395109 21119208 17 18187085057182965868 22485316 2 17632855330518663494 23175994 123 16988564619328983409 23402539 116 18409721855329669204 23557571 272 18129955493787274892 23559900 14 18272650130731627850 2748010 2 18049708918166806555 293599 30 18269839714560694945 4175511 318 18335695023134175389 449060 50 13623533450153686496 474 4 16878796057439745036 573450 72 18261098648078689242 > <PUBCHEM_SHAPE_MULTIPOLES> 266.41 9.36 1.2 0.86 8.51 0 0.08 0.15 2.07 -1.34 0 0.76 0 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 572.219 > <PUBCHEM_SHAPE_VOLUME> 148.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018127: Procodazole
