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Showing structure for CHEM025928: ent-Kauran-16-beta-ol
21593607 -OEChem-03242320003D 55 58 0 1 0 0 0 0 0999 V2000 4.4232 -1.3836 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 -0.7125 0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4142 0.6352 0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0658 0.7341 -0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8451 -0.5685 0.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7883 -0.7569 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 0.2473 -1.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4521 -0.7660 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 -1.9209 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -0.2539 0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3109 1.8607 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 -1.8403 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 -0.5776 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 1.6588 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 1.9648 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 0.9743 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 0.8521 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 1.7544 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 0.7376 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 -1.1934 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 -1.4457 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 0.6691 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 -0.5856 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -0.4929 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -1.7571 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 0.1754 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -0.1595 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -1.7936 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 -2.0096 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -2.8479 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 2.1090 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 2.7571 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 -1.8878 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 -2.7325 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 1.8790 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 2.4014 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 2.8371 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 2.2641 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 0.0819 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 1.3009 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 1.7697 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.8124 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 1.3190 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.3265 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 2.7288 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 1.0714 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 1.6185 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 0.2638 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 -2.2539 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 -1.1289 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 -0.6830 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -2.4781 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 -1.0451 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 -1.4824 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -1.7572 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 55 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21593607 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 10 0.28 55 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 3 13 20 21 hydrophobe 6 2 3 4 5 9 12 rings 6 4 5 13 15 17 18 rings 8 2 3 6 7 8 10 11 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 01497E0700000001 > <PUBCHEM_MMFF94_ENERGY> 102.1164 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.478 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411416189937113947 10646746 165 18272933786939951256 10863032 1 17774445962355482798 10948715 1 17845653642558436380 11132069 177 18408887304423907449 11578080 2 18043786823321929061 12173636 292 18270962332621692141 12236239 1 18187646885970574817 12403814 3 17748827384742231789 12507557 5 17967810582753044485 12553582 1 18200883997020987501 128620 24 18412263960324795153 13140716 1 18122344846035204315 13221675 6 18409450284384071083 13224815 77 18040437715313773209 13581323 91 18408040719288619462 13583140 156 16371009671171188057 13675066 3 18343303664867597034 14115302 16 18040720306945272022 14178342 30 18267020557412987168 14289901 80 17846495928510452459 14787075 74 18059003020773015368 15196674 1 18410294713508826680 15209289 33 18408889520468854706 15309172 13 18336551525470184371 15536298 74 18413390942938053208 15775835 57 18113904835818723388 15788980 27 18131350795617758310 16752209 62 18341885286689203463 16945 1 18341904033736309767 17349148 13 18408037420548267778 17980427 23 18340483456577378852 18186145 218 17749107798555909111 192875 21 18410005567720694340 19422 9 18334022700118187841 19862831 5 18260541238712168255 200 152 18341883113435706527 20028762 73 18127414664667175431 20510252 161 18201722842424748361 21267235 1 18336838549349774363 21501502 16 18410863191090764012 22854114 111 17894633681720112972 2334 1 17833831946987450379 23402539 116 18343012290138955710 23419403 2 16106908219424791846 23557571 272 17704353281511645211 23559900 14 18130794404596128950 2748010 2 17183346119167034741 296302 2 17132113576091011634 312423 11 18262533570729569317 3286 77 18412259570958136404 335352 9 18337392613068244231 34934 24 18341326674689901825 350125 39 18335706069516240817 474 4 17387421353203911396 5104073 3 18411700971785338384 90525 40 18272653424523307151 9709674 26 18343871025842414014 9981440 41 17469887048796191096 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 7.97 2.09 1.25 0.95 0.21 -0.29 -0.77 0.86 -0.7 0.19 -0.11 0.04 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 906.166 > <PUBCHEM_SHAPE_VOLUME> 238.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025928: ent-Kauran-16-beta-ol
