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Showing structure for CHEM020833: Dienestrol diacetate
5805243 -OEChem-10111921593D 48 49 0 0 0 0 0 0 0999 V2000 -3.9597 -1.8985 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -1.8985 0.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -2.9741 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -2.9741 -1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 2.6131 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 2.6131 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 1.4200 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 1.4200 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 3.6704 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 3.6707 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 0.4483 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.4483 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 1.3138 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 1.3138 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -0.6743 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -0.6743 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 0.1911 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 0.1912 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -0.8030 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 -0.8029 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 3.7811 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 3.7816 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -2.9673 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -2.9673 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -4.1212 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 -4.1211 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 4.5656 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 4.5658 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 0.5374 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 0.5375 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 2.0814 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 2.0813 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -1.4447 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 -1.4445 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 0.0975 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.0975 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 3.9857 -2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 2.8945 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 4.6216 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 4.6221 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 3.9865 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 2.8950 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 -3.8170 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 -4.9442 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -4.4653 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 -3.8170 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 -4.9444 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 -4.4650 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 21 1 0 0 0 0 9 27 1 0 0 0 0 10 22 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5805243 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 14 16 17 25 19 36 4 3 27 35 11 23 2 40 32 34 12 38 21 13 28 15 39 30 33 29 6 31 22 8 5 37 24 20 7 10 18 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.23 10 -0.29 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.23 20 0.08 21 0.14 22 0.14 23 0.66 24 0.66 25 0.06 26 0.06 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.03 6 -0.03 7 0.03 8 0.03 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 6 7 11 13 15 17 19 rings 6 8 12 14 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005894BB00000001 > <PUBCHEM_MMFF94_ENERGY> 88.5445 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 16811254956235939609 114674 6 18048035469389853586 12293681 25 18120624024813058989 12553582 1 18410854360616741900 12969540 37 18339361988828423792 13533116 47 18268995448596944451 1361 2 17547573034224876771 13941206 138 17112699189873082958 14251757 5 18121515556912740742 14363568 33 18199196255457828486 14725015 67 18335124398117245147 14863182 85 17760653963433012125 14866123 147 18123191204370097051 15422964 175 18119801663156189421 17974551 9 17703796881757975601 18681886 176 17037255658679427777 1979834 28 17834116725084130147 19930381 70 18194686092878128971 20775438 99 17906408347795425861 20775530 9 18335143132495486475 21197605 99 16314716046288427171 23379529 103 18339654330215389806 23466295 7 18051989029957196146 23559900 14 18121216743400462435 2818148 4 18338535087106188674 3117164 225 18269859613302050307 3383291 50 17906728099283216331 340366 18 17681003885434411436 3737641 26 18338536216967749054 463206 1 18338806597812066178 5309563 4 18265899248963639143 6287921 2 17909555291185580779 > <PUBCHEM_SHAPE_MULTIPOLES> 511.59 7.78 6.57 1.45 0 1.42 0 10.12 0 0 0 0 -0.82 3.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1085.835 > <PUBCHEM_SHAPE_VOLUME> 284.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020833: Dienestrol diacetate
