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Showing structure for CHEM043947: Metenolone acetate
252372 -OEChem-10101915243D 57 60 0 1 0 0 0 0 0999 V2000 4.5449 -0.6874 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5497 0.1620 0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 0.3324 1.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 0.9498 -0.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2898 0.8981 0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1052 -0.2765 -0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9049 -0.3630 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4445 -0.3462 -0.2918 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4027 -1.5712 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.5901 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 1.0367 0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4493 -0.0145 0.4139 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8497 2.2193 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 2.0946 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 2.2577 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 1.5134 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -0.2561 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 -1.4307 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -0.5362 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 1.1992 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 -1.2167 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 0.0622 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -2.8098 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -0.4241 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -1.2028 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 0.9930 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 0.7640 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -0.3969 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -1.6845 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -2.4420 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -1.6553 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -2.5284 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 1.0590 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -0.3135 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 3.1073 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 2.2789 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 2.9016 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 2.5079 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 3.1766 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 2.3139 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 1.8146 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 1.9132 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 0.6311 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -1.1291 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -0.2793 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 0.2099 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -1.5244 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -0.4688 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 1.2563 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 2.1247 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 -1.9936 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 -3.2709 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -3.4853 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -2.7759 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 -0.9143 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6410 -2.2733 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8114 -0.9807 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 13 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 20 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 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 252372 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.43 12 0.28 18 -0.28 2 -0.57 20 0.06 21 -0.14 22 0.49 23 0.14 24 0.66 25 0.06 3 -0.57 51 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 5 5 6 12 14 16 rings 6 4 5 6 7 9 10 rings 6 4 7 8 11 13 15 rings 6 8 11 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0003D9D400000001 > <PUBCHEM_MMFF94_ENERGY> 86.0805 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.537 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18343009022486540992 10319926 262 18410565215144796522 10675989 125 16896506599307956924 11045977 3 18411980290614612712 11089746 13 17060334137136223289 11524674 6 17561362881015168455 11578080 2 13756978913417728697 11646440 116 18060143136731477120 12011746 2 18408881837679431141 12166972 35 17458349658299728348 12236239 1 17530686494026038588 12403259 415 18114452427159349420 12788726 201 18129940049264175025 12838862 33 18336529552945135489 13140716 1 18267021833028621939 13224815 77 18410580612476146445 13288520 33 18409168796464416748 13402501 40 18413670210106323553 13862211 1 18411136965739466239 14341114 176 18408887356169353808 15042514 8 18337673134863408379 15196674 1 18338799025784352745 15238133 3 18335995185397890509 15788980 27 18060699507216772686 17349148 13 17530966886660369712 17492 89 17974856378145406867 1813 80 17095520720827407260 18927931 339 18411140242272265519 19141452 34 17775282789736472847 200 152 17703784816846673913 20028762 73 18201716305627689334 21033648 29 17774141497125888002 21150785 3 16515693247520417006 21267235 1 18409736148711778776 21279426 13 18194966236076776798 21682296 61 17845383150399041358 21792934 111 18410293619284307153 22122407 14 16056607594374667467 22182313 1 17988370247907458212 23402539 116 18272081721136405702 23522609 53 18119280357169312084 23557571 272 18271530801518489412 23559900 14 18410007784193117312 26918003 58 18412262852312942729 3004659 81 18187087261129092036 335352 9 18409449189599856101 350125 39 18410294731148092884 3545911 37 18408886213507489003 3633792 109 15338568111530440789 4073 2 18042126612935772626 4214541 1 18408885131175853857 5104073 3 18339924934275895008 59755656 215 18336830801513868822 59755656 520 17967530181824626403 9709674 26 18341618100868415199 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 13.57 2.27 1.04 9.18 0.09 -0.41 -2.67 2.68 -1.07 0.24 0.16 -0.15 0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1056.799 > <PUBCHEM_SHAPE_VOLUME> 275.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043947: Metenolone acetate
