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Showing structure for CHEM041106: 7-Dehydropregnenolone
53481610 -OEChem-03232317523D 53 56 0 1 0 0 0 0 0999 V2000 6.2842 -0.3559 -0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 -1.3433 -1.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 0.0880 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5247 1.2793 0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5398 -0.3043 -0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7713 0.4896 -0.1154 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0561 -0.5190 0.2890 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8501 -1.2326 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 1.0620 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -1.4555 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 1.5597 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 1.1619 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -0.0019 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 0.8009 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -1.5112 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 2.0935 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -1.1024 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -0.6555 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 0.7346 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 -1.6116 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 1.9840 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 -0.2378 -0.7576 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6696 -0.9225 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 2.1537 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -0.3221 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 1.2500 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 -1.2469 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -2.0858 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -2.3966 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 -1.5967 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 0.9722 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 2.6146 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 2.0501 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 0.5259 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 -0.8993 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 0.8671 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -0.0334 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -1.2007 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 -2.5132 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 3.0808 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -1.1320 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -0.5044 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -2.1337 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 1.7244 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 0.4371 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -2.2843 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 -2.0680 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 2.9132 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 0.1501 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 -1.5725 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1469 -1.4210 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1155 0.0125 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 0.5295 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 53 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 16 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 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 23 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481610 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 18 16 13 25 9 21 15 19 5 22 20 3 24 17 14 4 10 8 6 2 12 7 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 14 -0.28 16 -0.15 18 0.45 19 0.14 2 -0.57 21 -0.15 22 0.28 23 0.06 4 0.14 40 0.15 48 0.15 5 0.14 53 0.4 6 0.06 7 0.14 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 6 11 12 rings 6 3 4 5 8 9 10 rings 6 5 7 9 14 16 21 rings 6 7 14 15 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0330108A00000001 > <PUBCHEM_MMFF94_ENERGY> 69.6485 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.711 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17749390377344522505 10498660 4 17604420808530704069 11089746 13 12901546862126047326 11370993 70 16225767393493078978 12011746 2 18259701207454419831 12236239 1 17131836486334101465 12403259 415 18335695053236337021 12596602 18 16486972937775546130 12788726 201 18194678164162960913 13224815 77 18187082827915636577 13288520 33 18202567267407555981 13533116 47 17846499287227853145 13583140 156 12252195069160218093 13862211 1 18413107235011014682 14350574 20 18411984671555029541 14790565 3 17332532267544923865 15142383 8 16271934765862215825 15163728 17 15359359859427105511 15196674 1 18412262805010429424 15635459 17 18410575076426650242 15848702 151 17917438587745837647 16945 1 18339916005001819776 17349148 13 17917710205751524175 17357779 13 18260540143606407749 1813 80 17489322858089328996 18186145 218 18337100186146740813 19489759 90 17095523980591299558 19862831 5 18261956254458579052 200 152 17918273151446810537 20028762 73 17774716567129573799 20645477 70 18411133667041344848 20871999 31 17676486120872769397 21033648 29 18335127700698876697 21033650 10 17097506297420057180 21267235 1 18341903999413429638 221357 26 18411133628154387933 22182313 1 18263341698896864341 22393880 68 18261945254614876013 23402539 116 17917994944971997128 23522609 53 18125192460903135313 23557571 272 17967533458436040181 23559900 14 18200867469623037081 2871803 45 18259699012499356184 296302 2 15140681375595631088 34797466 226 16588321491691997214 350125 39 18409170995946913541 46194498 28 18187087295067084772 474 4 7925907071629595206 5104073 3 18341046315882293592 59755656 215 18260543412292907927 9709674 26 18337106873299797627 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 11.18 1.91 1.32 1.52 0.39 0.23 -3.33 -2.15 0.28 -0.11 -0.71 -0.07 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 990.561 > <PUBCHEM_SHAPE_VOLUME> 253.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041106: 7-Dehydropregnenolone
