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Showing structure for CHEM044340: 17ß-hydroxy-1a-methyl-5-aandrostan-3-one acetate
107497 -OEChem-10101915423D 59 62 0 1 0 0 0 0 0999 V2000 -4.5202 0.7350 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 0.1002 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9999 -0.2678 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 0.3191 0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1292 -0.9948 -0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2959 -0.9113 0.2752 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3945 0.3066 -0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0867 0.2856 -0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0657 -0.9883 0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0970 1.5842 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 1.5740 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -2.2319 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 0.0408 0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2454 -2.0898 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 1.5614 0.1385 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3223 -2.2701 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 -1.4838 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 0.3177 -1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 -1.1056 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 0.2763 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 1.4664 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 0.1505 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 1.8463 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7587 0.4896 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8000 1.2896 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 0.3343 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 -1.0898 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -0.7813 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -0.9325 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 1.6971 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 2.4833 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 1.6722 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 2.4543 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -3.1442 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 -2.2485 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 0.3330 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -2.9023 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 -2.5024 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 2.4533 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 -3.1386 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 -2.4283 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 -1.7690 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -1.8806 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 0.1827 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 -0.4722 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 1.2711 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -1.2936 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 -1.9454 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 0.2862 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8187 -0.6003 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 1.1606 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 2.2821 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 1.5638 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 2.7269 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 2.0691 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.0134 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8168 1.0069 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5891 2.3562 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7826 1.0814 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 22 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 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 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 107497 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 13 0.28 19 0.06 2 -0.57 21 0.06 22 0.45 24 0.66 25 0.06 3 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 5 6 8 13 14 17 rings 6 4 5 6 8 10 11 rings 6 4 5 7 9 12 16 rings 6 7 9 15 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 0001A3E900000001 > <PUBCHEM_MMFF94_ENERGY> 84.6518 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.538 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113899381616608440 10366900 7 12895355499175409759 10411042 1 17762902061449865382 11045977 3 18342176699745431626 11089746 13 17703787033324150905 11595378 159 16370993075428086333 12236239 1 17632857503930312271 12403259 415 18333722529460464180 12403814 3 17530962506031098511 12616971 3 16950566626938758159 12633257 1 16805605909946748859 12788726 201 17489314027520251761 12838862 33 18338498790448593368 13140716 1 18265898140634820608 13224815 77 18334571373679614070 13402501 40 18408605859522530466 13533116 47 18200875076084023051 14341114 176 18410014312785740330 14790565 3 17831590034246957796 15142383 8 16877936114539266061 15196674 1 18410013281466217963 15788980 27 17458061585957565525 17349148 13 17967810578811414222 1813 80 16660368077670561231 19141452 34 18408604794629201391 21033648 29 18189315957665339380 21150785 3 16845285052091152629 21236236 1 18340204198220504543 21267235 1 18337398149887925270 21279426 13 18195246615900195429 21421861 104 17968366850027725226 21859007 373 17532922814899006629 221357 26 18201725003389273348 22182313 1 17895748483621406455 23402539 116 18271801362961851390 23557571 272 17386002832468541109 23559900 14 18411418444947990012 335352 9 18411138030923082438 34934 24 18411698794543113887 350125 39 18408886235314745308 3545911 37 18408887330030070502 3633792 109 18270116795859383361 3680242 22 18335138640254555458 4073 2 17968383449664893474 4093350 32 17346322548896986878 42630746 31 18413109433501507462 4340502 62 18408609153857476383 465052 167 16950569895408694800 495365 180 17917982897541161874 5104073 3 18336827597135632578 59755656 215 18336268951045441790 633830 44 18059003020836383484 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 13.47 2.12 1.13 9.48 0.62 -0.28 -3.62 2.34 -0.64 0.24 -0.14 -0.28 0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1050.86 > <PUBCHEM_SHAPE_VOLUME> 275.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044340: 17ß-hydroxy-1a-methyl-5-aandrostan-3-one acetate
