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Showing structure for CHEM026456: cis-Selinen-4-ol
15560330 -OEChem-10012103003D 42 43 0 1 0 0 0 0 0999 V2000 -1.4780 -2.4884 -0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 1.1991 0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5783 -0.2941 -0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7417 -1.2699 -0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8105 -0.7883 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 2.0382 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 1.6558 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 0.0806 -0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0692 -0.7111 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 1.5732 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 0.7350 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 1.4882 1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 -1.6791 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -0.3625 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 -0.8651 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 -0.3117 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 -0.3132 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -1.8253 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -0.8064 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 3.0999 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 1.9766 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 1.6888 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 2.6790 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -0.0523 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 -1.3455 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -0.7781 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 2.1637 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 1.8115 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 0.7967 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2509 1.0806 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 1.0472 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 2.5692 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 1.1355 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 -2.1171 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -0.8613 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -2.4642 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 -3.0848 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -1.7330 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -0.0831 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -1.1700 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -0.6360 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 0.0506 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 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 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15560330 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 14 -0.28 15 0.14 16 -0.3 37 0.4 4 0.28 41 0.15 42 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 6 2 3 4 7 9 11 rings 6 2 3 5 6 8 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 00ED6E8A00000001 > <PUBCHEM_MMFF94_ENERGY> 49.0542 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.312 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18334855043173473425 11132069 177 18340760464518543208 11315181 36 18201440230236375370 12592029 89 17969223322435840385 12715332 25 18272087223580362039 13024252 1 15357707370343191817 13083527 12 17050732299290332582 13140716 1 18336265742377733217 13296908 3 18336267946022860434 14115302 16 18409733966905549765 14144814 61 18261390022991920538 14713566 1 18341327812449871601 14817 1 16667175076948937865 14993402 34 18334575694226861877 15536298 74 18341331192979828844 15669948 3 18334573538496118510 15775835 57 18042407941181974668 16752209 62 18409443657191524151 16945 1 18409442570765225853 17804303 29 18413109454860260308 18981168 100 11815356878640779576 200 152 17561076982174078468 20510252 161 18130221562663456400 20645476 183 17458357320199461502 21296965 67 18265899236057345779 21501502 16 18265613367323894589 22802520 49 18117560841194146393 232386 152 18408045125919823260 2334 1 18191870243356229692 23402539 116 18200300040013269557 23419403 2 17259843927631262188 23463225 33 18334010575567975140 23557571 272 18130217272439364578 23559900 14 18272084960348575806 2748010 2 18265049317700518508 559249 180 17972594386711905562 69090 78 18342166761497057295 7364860 26 18197498639485131668 74978 22 18040719207433462252 75552 356 18412825776438511892 81228 2 18338242544310350032 8809292 202 18261116291609259427 9709674 26 18339921614535063398 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 5.96 2.18 1.19 4.69 0.04 -0.45 1.44 0.56 -1.17 0.07 0.19 0.11 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 657.876 > <PUBCHEM_SHAPE_VOLUME> 187.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026456: cis-Selinen-4-ol
