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Showing structure for FDB023110 (Cortolone)
160499 -OEChem-03232314193D 60 63 0 1 0 0 0 0 0999 V2000 -2.8289 -0.3142 1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 2.4141 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4067 -0.4646 0.8852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 0.4412 2.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5806 2.1834 0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 -1.2221 0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7893 -0.0919 -0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5494 -1.1168 -0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2137 0.2475 -0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6332 0.4165 -0.9235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0428 -0.5513 0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5247 -0.8188 -0.5443 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6289 -2.4945 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 -2.2994 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 1.2404 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -2.0831 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -2.1565 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 1.3931 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 1.7051 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -0.0313 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -0.8150 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 0.5076 -2.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 0.1233 0.1182 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7664 1.6882 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 0.4840 1.3399 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3201 1.6147 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -1.1468 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -1.1603 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 0.2583 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 -0.7649 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 -3.3022 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -2.8590 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -3.2338 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 -2.4021 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 1.3126 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 2.1143 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 -2.3628 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 -2.6165 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -2.9905 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 -2.2609 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 2.6024 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 1.8336 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 0.7898 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 0.1479 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 -0.9531 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 -0.9901 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -1.6518 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 1.4200 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.5274 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.3368 -2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 -0.0439 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 2.6087 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 1.6960 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 0.5692 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 0.6313 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 1.8547 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 2.1490 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -0.3399 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 1.2750 2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2571 1.7299 0.6109 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 18 2 0 0 0 0 3 23 1 0 0 0 0 3 58 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160499 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 11 0.28 15 0.06 18 0.45 2 -0.57 23 0.28 25 0.28 26 0.28 3 -0.68 4 -0.68 5 -0.68 55 0.4 58 0.4 59 0.4 60 0.4 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 6 7 11 13 16 rings 6 10 12 19 21 24 25 rings 6 6 7 8 9 15 18 rings 6 8 9 10 12 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000272F300000001 > <PUBCHEM_MMFF94_ENERGY> 99.7776 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.12 > <PUBCHEM_SHAPE_FINGERPRINT> 11089746 13 17561081367404324172 11112241 14 17273674628451491745 11132069 177 18410013255733363494 11370993 70 18343864415776845755 11961588 58 12966831482212304682 12236239 1 17749395884109670372 12403814 3 17603584158002781831 12422481 6 18261665970087375464 12553582 1 18335711579900746574 12633257 1 17676205788114551890 12788726 201 17822301132535090396 13140716 1 18193838364822065024 13224815 77 18272934963782115318 13533116 47 17917159299092460599 13583140 156 17632010961449460739 13675066 3 18410862053245898023 13692114 37 17465643604017817941 14081887 123 18272931643645697600 14178342 30 18339922748216973630 14223421 5 18341048532612918806 14341114 328 18041272262214685754 14790565 3 17903930190342042108 15142383 8 15864059932322386045 15196674 1 18409457964196949151 15238133 3 18041005003179155253 15375358 24 18342739624066205615 15788980 27 17095232644480479615 1601671 61 18335152989481880396 16945 1 18337684112366813463 17349148 13 18335978752741934287 1813 80 16950285100411708772 19078846 21 18114466750890871788 193927 3 13045937980386182840 20511986 3 17988061332458552503 20715895 44 18265612087803656273 20775530 9 15576933410648632458 21033648 29 18343865502714756433 21421861 104 17822567214659573098 21452121 103 18271522014046836002 21475661 188 17202750631308099824 21756936 100 17556284401001814432 21859007 373 17533763928399317021 22149856 69 18198646422914830547 22182313 1 18190454961342699173 23503953 91 18334856125568522480 23557571 272 17701831100901707294 23559900 14 18272100361658382958 2748010 2 18263649454698831622 2838139 119 15841833356496360824 296302 2 17132112454977946869 3004659 81 17894641339472741756 335352 9 18337398123385003039 34797466 226 16558751200679402701 34934 24 18412263930413167471 350125 39 18339085883009005364 3680242 22 18115026299003367706 394222 165 17316499580547396268 4072396 5 18334571347825225763 4340502 62 18343587343600523363 474 4 17774718770573545544 495365 180 17703791392647384638 5104073 3 18261120677166605625 58807428 26 18335127701047095114 59755656 215 18271811173221088878 653340 110 18122341277033938729 6786 2 12870236464987099886 7064713 232 18341323479065207858 8509985 295 17967254212747510629 9777508 108 17832705664808075557 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 10.17 2.44 1.66 4.71 0.39 0.09 -3.12 4.51 0.42 -0.22 -1.77 -0.33 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1076.743 > <PUBCHEM_SHAPE_VOLUME> 279.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023110 (Cortolone)
