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Showing structure for CHEM020159: 3beta-Acetoxy-5-pregnene-20-one
2723722 -OEChem-10111922003D 60 63 0 1 0 0 0 0 0999 V2000 -5.5293 0.3497 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 -0.4666 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2509 -1.0465 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -0.3193 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4135 0.9138 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0127 1.0446 -0.1388 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1887 -0.2383 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2554 -0.1686 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4032 -1.5655 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5227 -0.1027 0.7015 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9644 -1.5449 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 2.0574 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 1.4190 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 2.2830 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 1.2115 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -0.3352 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.2548 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 2.2808 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -0.4252 -1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 1.3384 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -1.1367 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 -0.8960 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 0.2516 0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9173 -2.2432 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 -0.5506 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5107 -0.8556 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 0.8055 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 1.1699 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -0.2469 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -1.6273 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -2.4783 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -0.3567 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -1.7109 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -2.4048 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 2.9028 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 2.4313 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 1.7125 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 1.7899 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 3.1820 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 2.3699 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 -1.2592 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.2856 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 0.5014 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -1.1982 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 -2.2571 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 3.2279 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -1.4529 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -0.2818 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 0.2495 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 2.3189 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 1.2930 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -1.3597 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 -1.9175 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 0.4246 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 -2.1359 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -2.9204 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 -2.6684 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1232 -1.2932 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0721 0.0577 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1837 -1.5773 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 22 2 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 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 7 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2723722 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 5 6 8 1 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.43 10 0.06 14 0.14 15 -0.28 18 -0.29 2 -0.57 20 0.14 22 0.45 23 0.28 24 0.06 25 0.66 26 0.06 3 -0.57 46 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 5 4 5 10 12 13 rings 6 4 5 6 7 9 11 rings 6 6 7 8 14 15 18 rings 6 8 15 17 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 00298F8A00000002 > <PUBCHEM_MMFF94_ENERGY> 77.9409 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.544 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18262229028011383824 11045977 3 18260550069291640051 11578080 2 13769079180093299100 11646440 116 17917991668170316256 11963148 33 18334571365111883131 12011746 2 18335417976616841071 12166972 35 17894634742798893540 12236239 1 17822294544028189220 12403259 415 18187916284011329084 12516196 113 18272368694082692281 12596602 18 17489593381136331483 12616971 3 17989198265651153469 13140716 1 18270676609584384259 13402501 40 18409167727297226083 13533116 47 18040991800592372522 13685833 64 18411420609104910250 13782708 43 17894345557986744539 13862211 1 18412261749049685967 14251764 18 18060420248401040609 14341114 176 18408604781432998104 14955137 171 18340207487579819369 15196674 1 18411978074812622240 17492 89 18122058698493096354 1813 80 17167861976233568181 19141452 34 17632573889769822831 20028762 73 18201998832686634614 21130935 74 18272650177444064099 21150785 3 16805328799337189166 21267235 1 18411704274525426288 21682296 61 18339366262294697923 21781051 124 18115890605406307874 21792934 111 18341601599804771081 23522609 53 18193870130432854557 23559900 14 18261670466960527217 3004659 81 18113053839657414744 3009799 131 12684811113095198895 335352 9 18411699910833496135 350125 39 18410011005423714436 3545911 37 18409729556031996358 4073 2 18042406996511002002 4093350 32 16630248095722827176 4340502 62 17676483969072899403 46194498 28 17095242536365052534 465052 167 18410578396098727414 5104073 3 18271800186542044824 59755656 215 18335140864879218322 > <PUBCHEM_SHAPE_MULTIPOLES> 517.46 16.02 2.12 1.08 12.33 0.64 0.32 -6.73 -2.38 -1.37 -0.36 0.07 -0.22 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1097.596 > <PUBCHEM_SHAPE_VOLUME> 287.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020159: 3beta-Acetoxy-5-pregnene-20-one
