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Showing structure for CHEM029771: Enokipodin A
21578749 -OEChem-03252300233D 38 40 0 1 0 0 0 0 0999 V2000 0.5968 1.6915 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 1.9712 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9364 -1.4470 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 -0.2605 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -1.1408 0.2053 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8743 1.0496 0.1985 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4729 -0.8668 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 0.5839 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -0.5369 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 -0.7877 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -0.0959 -2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -2.6368 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 0.8642 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -1.2973 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 1.4855 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -0.6756 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 0.7126 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 1.3868 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -1.5402 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.0013 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 1.2093 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 0.6138 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.0711 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 -0.9733 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 -1.7244 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 0.5941 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -1.0567 -2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 0.2966 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -3.0286 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -3.2281 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -2.8406 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 2.5197 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 -2.3809 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 2.5699 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 1.0635 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8420 1.1483 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 2.4769 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 -2.3839 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 32 1 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 7 8 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 13 2 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 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 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 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 M END > <PUBCHEM_COMPOUND_CID> 21578749 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.36 13 0.08 14 -0.15 15 -0.15 16 0.08 17 -0.14 18 0.14 2 -0.68 3 -0.53 32 0.4 33 0.15 34 0.15 38 0.45 5 0.14 6 0.56 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 3 4 10 11 hydrophobe 6 9 13 14 15 16 17 rings 8 1 4 5 6 7 8 9 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 014943FD00000001 > <PUBCHEM_MMFF94_ENERGY> 77.4382 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.571 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18408885144345806949 10608611 8 18411134745062285897 10863032 1 18342179994301917132 10948715 1 18265614467115077548 10967382 1 18411139095510365108 12326174 3 16844716548180722794 12423570 1 13647745336506345298 12654215 9 18412257303120419469 12932764 1 17749103357881530429 13134695 92 17202755995764150856 13140716 1 18410567388124006417 13221675 6 18336550421616044875 13296908 3 18343865532863637159 13538477 17 18187079521112585059 14115302 16 18261970534781798446 14178342 30 18338503180305830611 15219456 202 18202562899446953808 15536298 74 18342457057999165505 15775835 57 18187087221820271573 16945 1 18265607693529444304 1813 80 13901643891925777052 18186145 218 18200591381179042941 20233049 118 18261112907259549812 20510252 161 18271247222371619081 20559304 39 18263359183776720019 20645477 70 18060417989327267325 21501502 16 18408878534374852795 2334 1 18339077219427089849 23402539 116 18413384341678678174 23419403 2 17266346130608274442 23493267 7 17676220069023229595 23557571 272 17845919827910678299 23559900 14 18342183233424858726 2748010 2 18339081604541102753 2871803 45 18337667624636535183 474 4 16878800446463766012 495365 180 17345451727229423537 5104073 3 18410575097917337841 528886 8 18410577253917105426 53812653 166 18342454798846244506 7364860 26 18340202973463436322 74978 22 18340487764365766145 77492 1 17603302639675412643 7832392 63 18340205194230631609 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.76 2.06 1.24 5.09 0.36 -0.05 -0.61 -0.58 -0.12 0.04 -1.11 0.02 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 775.126 > <PUBCHEM_SHAPE_VOLUME> 193.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029771: Enokipodin A
