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Showing structure for CHEM016192: Droloxifene
3033767 -OEChem-09042101053D 58 60 0 0 0 0 0 0 0999 V2000 3.6947 0.4866 1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 3.4602 1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9972 0.7940 -0.4966 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 0.0901 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -1.1273 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 0.1932 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -1.3587 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.3214 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -2.3866 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 0.2943 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 0.1908 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 -1.5385 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 0.3899 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 1.8062 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 1.9095 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 0.3929 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 0.2896 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -3.0045 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -2.9011 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 0.7061 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 0.5861 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0143 2.9519 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 3.0549 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 -4.1876 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -4.0841 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 3.5762 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -4.7274 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7216 1.9548 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3534 0.8669 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9553 -2.2391 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 -0.5269 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 0.2964 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 0.1123 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -0.7045 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7226 -1.6064 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -2.4608 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 1.3207 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 1.5098 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 0.4647 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 0.2871 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -2.5916 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -2.4089 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -0.1763 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 1.5709 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 1.4873 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -0.3095 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 3.5407 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -4.6875 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 -4.5045 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 4.4686 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -5.6482 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 1.8016 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 2.8779 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5451 2.1147 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0926 0.8748 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 1.7609 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5715 -0.0151 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 2.9032 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 58 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 23 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3033767 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 3 6 11 1 9 16 13 10 12 17 4 8 5 14 15 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.36 10 -0.15 11 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.27 21 0.28 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.27 29 0.27 3 -0.81 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.06 40 0.15 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.15 51 0.15 58 0.45 6 0.03 7 0.14 8 0.03 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 12 hydrophobe 1 2 donor 1 3 cation 6 6 10 11 13 16 17 rings 6 8 14 15 22 23 26 rings 6 9 18 19 24 25 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 002E4AA700000007 > <PUBCHEM_MMFF94_ENERGY> 104.8865 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18273220768661062017 10369192 42 18337679607316092785 105312 117 18412827962988627900 10675989 125 17909556060623036652 107951 10 18342739593985974430 11445158 3 14346094039613731342 11578080 2 18127423254837877777 12390115 104 18412265012602761065 12788726 201 18265032803778463083 13140716 1 18194398897015191707 133893 2 17614811073802910255 13690498 29 18125720334512147918 13911987 19 18264755585315264357 14251757 5 18265329693403017058 15042514 8 18121499321878631539 15230672 131 18337108957314504310 15324884 4 17174069613337815773 15361156 5 18056478593936729678 15439362 3 17905040352997737749 15463212 79 18261943111721490546 18785283 64 17904762185430350227 21120745 212 17975144454022231604 21756936 100 17603305942869754336 23559900 14 18053657255806121464 24771750 20 18197498424235717878 283562 15 18411410735851056295 3610482 184 17677067836271446044 4015057 19 16271632499444886288 4058900 60 18197505013089797280 5265222 85 18269557298932989566 57527295 17 17274812507085296013 9896288 288 18335144202216156731 > <PUBCHEM_SHAPE_MULTIPOLES> 580.09 13.65 5.57 1.53 38.53 4.94 -0.06 -13.76 0.99 -7.79 0.64 -0.47 -0.36 -0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1241.396 > <PUBCHEM_SHAPE_VOLUME> 323.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016192: Droloxifene
