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Showing structure for BMDB0005821 (Beta-Cortol)
246164 -OEChem-09032121083D 62 65 0 1 0 0 0 0 0999 V2000 2.7625 0.1352 1.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -1.9184 -1.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0879 -1.7867 0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8112 -0.3160 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6187 -0.6251 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -0.0782 -0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7906 1.0942 -0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5760 1.0265 -0.7045 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2878 -0.3023 -0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7523 -0.4025 -0.8727 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9946 0.3429 0.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3809 -1.5555 -0.4875 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0414 -1.3808 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 0.8713 -0.4552 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6662 2.3285 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 2.2580 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 1.8715 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 2.1678 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 -1.6587 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -0.1495 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 0.8962 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 -0.5019 -2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -0.3905 0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 -1.6200 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -0.3746 1.4976 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4390 0.0685 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 1.0519 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 1.0393 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 -0.2337 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -2.4072 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -1.3962 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 -2.2460 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 0.8546 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 3.1703 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 2.6588 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 3.1606 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 2.3971 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 2.1157 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 2.4188 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 3.0362 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 2.2471 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.5745 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 -1.7514 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 -1.0668 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -0.1438 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 0.6910 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 1.0494 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 1.7591 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -1.4908 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 -0.3505 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 0.2400 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 -0.2597 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -2.5126 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 -1.6694 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 -0.4255 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 0.7104 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 -2.7323 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 1.1415 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -0.1816 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -1.9193 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 -0.2881 3.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8063 -0.3850 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 56 1 0 0 0 0 2 12 1 0 0 0 0 2 57 1 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 4 25 1 0 0 0 0 4 61 1 0 0 0 0 5 26 1 0 0 0 0 5 62 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 246164 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 11 0.28 12 0.28 2 -0.68 23 0.28 25 0.28 26 0.28 3 -0.68 4 -0.68 5 -0.68 56 0.4 57 0.4 60 0.4 61 0.4 62 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 6 7 11 15 17 rings 6 10 14 19 21 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 0003C19400000001 > <PUBCHEM_MMFF94_ENERGY> 103.8469 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.19 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 16823602372774192788 11132069 177 18272094902828704957 11370993 144 17274830120661832519 11552529 35 17059196215352500111 12403814 3 18342738537919566533 12422481 6 18271534082646351530 12596602 18 17312823779899853256 12633257 1 17847062207121829945 12714826 92 16950277429990403893 13140716 1 18267867361686214563 13224815 77 18334858354883526133 13544653 18 17531813579560015819 13583140 156 17531793714856295493 13675066 3 18412258428702343012 13782708 43 14996550765167824904 14068700 675 16270213068783221013 14223421 5 18335706001249983661 14341114 176 18408890611575047360 14739800 52 16771253976067648472 14790565 3 17542516379905856724 14955137 171 18335988588808223396 15196674 1 18410284848248873484 15209289 33 18114181938566297194 15209294 21 17346600772414220483 15788980 27 18259980474654474948 16945 1 18408599262600327197 17349148 13 17988066898314188190 17980427 23 17203041980351605488 1813 80 17385722449077973494 18186145 218 17846504724613979012 18769570 83 14908184114311362466 18927931 339 18334294253620302679 20261772 1 18341897415386716521 20739085 24 18336559316261817077 20775438 99 12906376089500646353 20775530 9 15287347568609160481 21033648 29 17916845959821771456 21267235 1 18409727387147456022 22182313 1 18199755734702732524 22393880 68 10087630473156434345 23402539 116 18130492085847861812 23557571 272 17023173912640196221 23559900 14 18187353350699797468 2748010 2 18198339554935898733 2838139 119 13901905596677323594 296302 2 12751243605302377381 335352 9 18410566262879764645 350125 39 18409730685935832692 392239 28 18260557752914474731 5104073 3 18271804691630123448 7226269 152 16845575314132984514 7495541 125 17604155908296816812 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 10.65 2.16 1.79 8.28 0.69 0.13 -2.45 5.44 -0.51 -0.26 -1.94 -0.48 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1070.89 > <PUBCHEM_SHAPE_VOLUME> 280.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0005821 (Beta-Cortol)
