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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C58BAF00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 123.4534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18413105082610206424 11115154 58 17698416039946974711 11227688 84 16683999563676307919 11513181 2 17988932120067558495 11552529 35 18272082851024086458 11578080 2 17559095791154254818 11582403 64 16015176677305084964 12156800 1 18127719164345453199 12293681 160 16464199041593592637 12403814 3 18040710321230912692 12422481 6 18262523580614442696 12633257 1 18411417289659965800 12788726 201 17910969258943978518 13134695 92 17407387509148200015 13140716 1 18410852200913077456 133893 2 16952822928046994468 13540713 5 18263647436744924364 13583140 156 17240757333417240360 140371 6 17755302615114076658 14068700 675 17979627163134454470 14863182 85 17909582513389637137 15324884 4 17753335266209273661 15420108 30 18195523697610431571 17138139 8 17628033976969204181 1979834 28 17977135412773809009 20261772 1 18260831462753753160 21033648 29 18194944276437286224 21041028 32 18053097616666219927 21202864 24 18410854334899542850 21756936 100 17489013873936466264 21927370 108 17969500588313225282 22121540 332 13178860217348301138 22149856 69 17624743061843546577 22182313 1 17900256404070382860 23419403 2 17622690504217685412 23598288 3 18058732545075576878 244849 19 16844195418165295916 25147074 1 18262525930484026692 2748010 2 17684644334158134564 283562 15 18195798798719122546 3380486 145 17967805080953264636 392239 28 18130798853997859481 4340502 62 18201729397014574281 469060 322 17749379386523283094 5080951 261 18124843899328006118 5104073 3 18268690828315426010 57527306 92 15674996996845146233 59755656 520 18059011670984549970 6438718 38 18272366494769598230 7471813 234 17694213770243931463 9925002 15 18262244446616675429 9981440 41 16415480419731532012 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 577.56 8.3 4.64 2.16 8.47 5.09 0.83 -1.1 -5.1 -5.64 1.29 -1.79 -1.52 -2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1267.073 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 313.1 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 2 13 9 6 4 3 12 1 5 10 8 7 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.19 10 0.27 11 0.27 12 0.11 13 0.12 14 0.47 15 0.27 16 0.09 17 0.47 18 0.09 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.06 28 -0.15 29 -0.15 3 -0.57 30 0.19 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 51 0.15 52 0.15 6 -0.81 7 -0.29 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 12 13 14 16 17 18 rings 6 16 18 19 21 23 24 rings 6 20 25 26 28 29 30 rings 6 5 6 8 9 10 11 rings 30 0 0 0 0 0 0 0 1 1