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Showing structure for CHEM025927: ent-16b-Kauran-16,19-diol
52916190 -OEChem-03242320173D 56 59 0 1 0 0 0 0 0999 V2000 -4.6054 1.4860 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 0.7772 -1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 0.6916 0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6879 -0.6939 0.4820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8166 -0.7950 -0.0235 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6090 0.4498 0.5081 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9366 0.8606 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -0.1158 -1.1187 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7182 0.7163 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 1.8464 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 0.3076 0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5999 -1.8639 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 1.7732 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 0.4397 0.2141 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5607 -1.5467 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -2.0937 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 -0.9206 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -1.0074 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -1.9576 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -0.7050 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 1.1478 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 1.2034 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -0.8145 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 0.3850 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 0.6383 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 1.8868 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 0.0414 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 1.7216 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 0.0399 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 2.8093 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 1.8492 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -2.7598 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 -2.1635 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 2.6226 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 1.9059 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 -2.2703 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -1.7079 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 -2.4450 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -2.9111 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -1.2313 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -1.6823 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 0.0149 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -1.0282 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -1.4096 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -2.9483 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -1.6084 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 -1.6273 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 -0.2814 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5918 -0.9624 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 0.8436 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 2.2381 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 0.7345 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 1.2190 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 2.2443 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0171 1.8088 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 1.2288 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 55 1 0 0 0 0 2 21 1 0 0 0 0 2 56 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 52916190 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 11 0.28 2 -0.68 21 0.28 55 0.4 56 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 6 3 4 5 6 10 13 rings 6 5 6 14 16 18 19 rings 8 3 4 7 8 9 11 12 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 03276FDE00000001 > <PUBCHEM_MMFF94_ENERGY> 106.986 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.553 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18201427095556614335 10498660 4 18341894129921676256 10759866 29 18333736797304547246 10863032 1 18341043090356734531 10967382 1 18411414003619366858 10980938 120 18335695031782365730 11132069 177 18271799146563651568 11578080 2 17678732337239403036 12236239 1 18410575072274081686 12403814 3 17894343389397161485 12553582 1 18272085002433540257 12788726 201 17988089885058823481 128620 24 18410854382101920016 13140716 1 18123464140224271553 13221675 6 18343864407265765929 13224815 77 17917705829269403522 13581323 91 17748825228478517515 13760787 19 18409167722664622599 14289901 80 17967531255133264513 14787075 74 18113904909170998843 14790565 3 18199190581843317721 15196674 1 18411696578165688547 15309172 13 18202562865330035887 15375462 189 18411132541606692355 15536298 74 18273489074771780898 15775835 57 18408323289213043335 16752209 62 17916301641394366169 16945 1 18335972155572077072 17349148 13 17917989473431406503 18186145 218 18131347535785079344 19862831 5 18202569492416834572 200 152 18411412886859200627 20691752 17 18191005975592683824 20715895 44 17831006937023911661 21267235 1 18412269402091044562 22854114 111 18261108547925682042 2334 1 17907855459115105064 23402539 116 18201707423550132119 23557571 272 18199200652940058270 23559900 14 18188766137679980922 2748010 2 17979347891275441673 296302 2 17240204339229581453 312423 11 18267594511336306322 34934 24 18343292686904853696 350125 39 18264205821079232960 4340502 62 17385732374589106635 4409770 3 16168894846063392166 474 4 18041283244219285868 5104073 3 18410008806500459315 537710 114 18411700980317399280 6034566 193 16592554775126817212 633830 44 18341612680719953492 7097593 13 17906445533184781386 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 8.53 2.06 1.32 0.76 0.38 -0.27 -1.22 -0.08 -0.5 0.27 -0.42 -0.01 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 938.13 > <PUBCHEM_SHAPE_VOLUME> 246 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025927: ent-16b-Kauran-16,19-diol
