70679547 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 9 9 9 8 8 7 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 14 14 15 16 16 18 18 19 19 21 21 22 23 23 24 24 25 25 26 26 27 20 20 20 15 17 10 13 28 13 33 34 17 37 38 10 11 12 15 14 16 13 17 18 20 19 21 29 22 30 23 24 22 31 32 25 35 26 36 27 39 27 40 41 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 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 -1.3543 -0.6111 0.6306 1.4196 -3.5984 0.3844 -1.0179 -3.7871 -0.9334 0.3381 -1.3477 -1.6779 -0.8386 -1.2206 1.4649 -1.8853 -3.0516 -1.6312 2.767 -0.6493 -2.2959 -2.1689 3.8238 2.9151 5.0289 4.1199 5.1769 1.1922 -1.9926 -1.5428 -2.7148 -2.4887 -0.2758 -1.9076 3.7364 2.1167 -3.4567 -4.7566 5.8519 4.2343 6.1147 0.1572 2.157 0.7337 0.5216 -2.8176 -2.2954 -4.0707 -0.5454 -0.5156 -0.9346 0.861 -1.665 -2.7513 1.6918 -0.1634 1.3613 -1.7348 3.0229 -0.1154 1.1919 2.6924 3.5233 0.6589 -0.8443 0.7043 -0.799 -0.0247 -2.8785 0.7281 3.6901 3.0819 4.5597 -4.7507 -4.4488 1.2371 -1.4454 0.3802 -0.5846 1.3073 -1.3628 0.0114 2.337 2.7571 1.6799 -2.3573 0.5347 -0.7243 -0.0888 0.2904 -0.5571 -0.8809 -0.6065 -0.1939 -0.3065 0.5067 -1.3108 -1.7924 0.2211 0.434 -0.5546 1.795 -1.8651 -0.7519 -1.0334 0.6253 -0.3321 1.3265 0.8478 -0.8953 -2.6701 1.2868 -2.7883 -0.8088 -0.2229 0.2212 -1.9491 1.0466 0.0686 0.5893 -0.7044 2.2478 1.3944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367BFB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.2873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18198926858968911467 10165383 225 17261370908848340876 10863032 1 18116421553721118366 10930396 42 17907260546410355816 11370993 70 18120922924202576652 11582403 64 16446141281046564429 11640471 11 17983004558107580476 11725454 13 16735786719941466061 12403814 3 18334297582430855977 12422481 6 17972341546139434345 12467345 10 17241035531623794421 12714826 92 18340479066787972930 12788726 201 18187652456838862118 13004483 165 18188766283328761766 13140716 1 18120939665990760846 13583140 156 18058990845157695146 144659 39 17605275065390296089 14787075 74 17986662693676044885 15420108 30 15037098215294768936 16945 1 18410287047024189982 18981168 100 17983599423820196510 19765921 60 17769642114655501413 20510252 161 18342178868851927430 20600515 1 18055655042052147871 20715895 44 18115580436327566973 21330990 113 18341336621907921753 22907989 373 18410005537708904900 22956985 138 16681457029205147698 23366157 5 17109317642115293087 23419403 2 17773015665643219777 23559900 14 18201452380525094958 3178227 256 18119828043478948235 3380486 77 18190758615763173887 350125 39 18123489201411346950 394222 165 17264683613145516673 4340502 62 18054519002339780297 4409770 3 18335687352407305463 460360 51 18192159205210433070 469060 322 18338249223005341129 474 4 17835508332889375948 57527585 21 16845854590071459728 81228 2 17984175709452224263 84936 182 17550654526940101084 9981440 41 18193824955934108681 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 507.14 7.08 3.77 1.94 10.35 1.17 -0.69 -0.57 -0.56 -4.79 0.33 -0.14 -1.13 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1131.244 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 270.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 2 5 6 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.34 10 -0.24 11 0.05 12 -0.09 13 -0.07 14 -0.14 15 0.57 16 -0.15 17 0.72 18 -0.15 19 0.09 2 -0.34 20 1.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.27 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 35 0.15 36 0.15 37 0.37 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 0.03 7 -0.88 8 -0.8 9 -0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 donor 5 6 9 10 12 13 rings 6 11 14 16 18 21 22 rings 6 19 23 24 25 26 27 rings 27 0 0 0 0 0 0 0 1 21