71212881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 26 9 9 15 37 25 26 5 8 9 27 6 28 29 7 11 10 12 30 31 32 16 33 34 13 35 14 36 14 38 39 17 18 40 41 42 20 43 21 44 20 21 22 45 46 23 24 25 47 26 48 49 50 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 4 5 8 9 27 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.731 0.3875 -7.9518 2.6296 3.352 4.6673 4.7256 3.272 1.1401 3.4884 5.8354 5.9519 7.0618 7.12 -1.0092 3.3566 -1.6021 -1.7932 -3.7634 -2.9792 -3.1703 -5.1918 -5.7163 -6.0457 -7.0908 -7.4054 2.713 2.7002 3.5342 3.3201 4.2852 2.6897 3.5318 2.5739 5.8082 6.0123 0.8786 7.9715 8.0749 4.2089 2.4479 3.2963 -1.0027 -1.4071 -3.4008 -3.7377 -5.1064 -5.7066 -7.5498 -8.1146 -2.5967 -0.5175 0.6064 -1.4261 -0.7112 -0.0836 1.2315 -2.7917 -1.6051 2.0595 -0.839 1.791 -0.2795 1.0355 -0.329 3.0698 0.8328 -1.3048 0.0427 1.0186 -1.1189 0.2355 1.5181 -0.862 1.6487 -0.625 -0.84 0.0317 -1.427 -3.3959 -2.6902 -3.3589 2.6104 1.4703 -1.863 2.8141 0.2382 -0.8673 1.4712 3.7569 3.6662 2.5654 1.5979 -2.2267 1.9251 -1.8914 2.4144 -1.8859 2.627 -1.4462 0.5445 -0.4855 0.2448 -0.3759 0.7828 0.3882 -0.0729 -0.6291 -0.0533 -0.1921 0.4908 -0.4318 0.1322 -0.3291 -0.3631 0.9437 -0.8576 0.2522 -0.1218 -0.7369 0.3729 0.0035 0.1171 0.0102 0.2343 0.1321 -1.3003 1.258 1.5978 0.2835 -1.0287 -1.3644 -1.1417 -0.2712 0.8538 -0.7937 -0.9565 0.2132 -0.6083 0.9731 0.8136 1.914 -1.3444 0.6634 -1.1624 0.8851 0.1472 -0.1034 0.333 0.1355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E9F5100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.2376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040720264306692603 10165383 225 18333733542246825268 10299344 5 18407760339291432865 10411042 1 17906734705719267366 10670039 82 15267071311208828275 10835480 77 18336260125510095405 11315181 36 18412825769172644057 11456790 92 18334854992135241040 11724838 91 18260265278146580614 125118 31 18337955589250879053 13402501 40 18333729126651394060 13617811 41 14979959172773970833 13668630 136 12035445017376486808 13685833 64 8935000373675393654 14251764 18 18334858329145325277 14464042 87 17989491801455518992 14849402 71 18409732901712046685 14856354 85 16702017600602539013 14933364 13 18410012134894384353 15183329 4 18272654545420464657 15419008 145 18190169110480726600 15461852 350 17917983989723677149 15840311 113 17821736070427996172 16087824 20 18410294705974686924 16120349 18 18411976967333480677 16989713 51 17488171785954477295 18335252 114 18343858905565855132 18335252 98 18341899602148127595 18608769 82 18408321103180379501 19611394 137 17969797465416887915 20157964 124 18412827963120756110 21033648 29 18264480853800315256 21150785 3 15051729790008396653 22122407 14 18130517391631990745 22224240 67 17821728333941818107 22956985 138 12470288616889940368 24771293 8 18260552212680962909 255183 451 17914623744334288454 335352 9 18410857677354751190 335507 130 18130786802562596311 34797466 226 17918001572649789215 350125 39 18409165510978251476 4073 2 18113623425235510842 4093350 32 17560806485176241134 4169191 19 18411135793646352941 4325135 7 18342737425385997487 5104073 3 18115313272223954619 5758199 1 18334014986536590835 58260988 393 15068889864252853716 58260988 647 15503484939345478936 59682541 35 18040439914722053537 59682541 52 17060070207581088774 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 519.24 22.69 2.57 0.8 16.45 0.2 0 7.62 -1.42 -2.63 -0.17 -0.27 0.07 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1114.736 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285.8 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 59 41 34 69 57 78 76 54 79 21 67 29 75 46 61 39 27 80 42 77 44 63 50 62 66 83 32 15 60 24 9 26 19 16 14 72 5 10 25 30 12 35 51 68 20 82 55 2 38 18 8 43 49 33 17 81 7 71 37 56 70 28 31 45 3 74 23 58 65 47 4 22 52 48 53 73 36 64 6 40 13 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.12 17 -0.15 18 -0.15 2 -0.55 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.16 3 -0.62 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 0.06 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 6 -0.14 7 -0.14 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 16 hydrophobe 1 2 donor 1 3 acceptor 1 8 hydrophobe 6 15 17 18 19 20 21 rings 6 3 22 23 24 25 26 rings 6 6 7 11 12 13 14 rings 26 1 0 1 0 0 0 0 1 7