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Showing structure for CHEM020850: Dehydropregnenolone acetate
92855 -OEChem-10091915083D 58 61 0 1 0 0 0 0 0999 V2000 -5.5033 -0.7072 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 -1.5384 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0795 1.3827 1.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -0.4715 0.2294 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8652 0.8071 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3010 0.9639 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1946 -0.2418 -0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2253 -0.7204 -0.2897 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1766 -1.7168 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -1.4412 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 2.0369 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0281 0.5889 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 2.1953 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 -1.7388 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 0.3511 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 1.7992 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -0.5617 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -1.2874 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 0.4768 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 1.6924 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -1.8752 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -0.5225 0.5584 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7130 -0.4074 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 0.2176 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2776 0.4163 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4310 0.3019 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -0.2528 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 0.7095 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 1.0036 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -2.1451 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -2.4991 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -1.2595 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -2.3406 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 2.8656 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 2.3677 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 3.0629 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 2.4530 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7451 -1.4366 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -2.7316 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 2.6905 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 -1.4039 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -0.8345 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.2859 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -0.6542 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -2.2949 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 -1.3706 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 1.4618 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 0.1752 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 2.3512 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 -2.3424 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -2.5583 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 -0.1489 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 0.7909 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4075 0.8592 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 -0.5765 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0469 -0.5604 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 0.2081 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0463 1.2037 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 23 2 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 21 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 40 1 0 0 0 0 17 41 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 18 46 1 0 0 0 0 19 22 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 21 22 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 23 24 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92855 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 5 6 4 2 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 11 0.14 12 -0.28 13 0.14 15 -0.12 16 -0.29 19 0.14 2 -0.57 20 -0.29 22 0.28 23 0.49 24 0.06 25 0.66 26 0.06 3 -0.57 40 0.15 49 0.15 7 0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 5 6 7 13 15 20 rings 6 4 5 6 7 9 10 rings 6 4 5 8 11 12 16 rings 6 8 12 14 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00016AB700000001 > <PUBCHEM_MMFF94_ENERGY> 76.8563 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.55 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18259979401582915016 10366900 7 12757146875074586564 10906281 52 18337974336661319631 11089746 13 17846494859512066753 11578080 2 17129845360622327345 12011746 2 18409168805697760767 12166972 35 17167865270673970356 12236239 1 18131069350716244703 12403259 415 17821718455917665324 12516196 113 17775003492424407465 12616971 3 18340764931131459796 12788726 201 17988378017113692472 12838862 33 18336808853966793881 13140716 1 18265897032622967992 13533116 47 14907913630287564806 13668630 136 13190340149639642192 14251764 18 18413671331556952857 14341114 176 18334858316613643240 14790565 3 18411144653699621765 14856354 85 13623535654410861025 15131766 46 15624505074310502832 15142383 8 17312814957704380269 15183329 4 18410578375125096425 15196674 1 18336266859053158786 15238133 3 18259994781116652661 17349148 13 17458344143930640554 19141452 34 18201999966652484959 21130935 74 18343301470256055090 21150785 3 14692567736947634529 21267235 1 18408889503953441734 21279426 13 18264770952928892469 21421861 104 17968367962239541154 21781051 124 17750256792444439258 21792934 111 18411127031053414593 22224240 67 17418086633411984646 23402539 116 18341607157054413607 23559900 14 18334573589861685280 2838139 119 18343017792609525977 3004659 81 18040155119535325004 335352 9 18408323302045145950 34934 24 18411136978376513207 350125 39 18408323302578304820 3545911 37 18260829289025482486 3633792 109 16845021104395993831 3680242 22 18333452023581853192 4073 2 17895761827932093602 4093350 32 17346325843221130055 4258327 124 13254218575689541760 4340502 62 17095525093367728771 5104073 3 18262801898827244392 59755656 215 18187646864480323222 59755656 520 16515400789869602763 > <PUBCHEM_SHAPE_MULTIPOLES> 517.46 15.93 2.03 1.07 9.18 0.26 0.29 1.16 -3.59 -0.42 -0.07 -0.32 -0.21 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1105.515 > <PUBCHEM_SHAPE_VOLUME> 285.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020850: Dehydropregnenolone acetate
