71303155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 5 14 15 5 6 7 8 9 16 10 17 12 18 11 19 11 20 15 13 21 14 22 1 2 1 3 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 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 -3.9528 -1.9165 5.5553 0.1952 -1.2466 0.9418 0.8386 -1.8597 2.3316 2.2285 2.9751 -3.2496 -3.9737 -3.2661 4.3989 0.4594 0.2737 -1.2916 2.8999 2.7157 -3.7676 -5.0576 1.8721 0.8453 0.2703 -0.1634 -0.2784 -0.987 0.7723 -1.4684 -0.8746 0.8845 0.061 -1.5076 -0.3718 0.769 0.1766 -1.7186 1.4208 -2.3518 -1.5225 1.6183 -2.4212 -0.3796 0.5741 0.258 0.0744 -0.0518 -0.0831 0.791 -0.8619 -0.4407 0.8236 -0.8291 0.0135 -0.4491 -0.1044 0.2385 0.0471 1.435 -1.5276 -0.7141 1.4868 -1.4669 -0.7249 -0.1042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FFFF300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.9819 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18186514432381468878 12236239 1 18333729126324170887 12251169 10 18334859420003571989 124424 183 16559030484832486658 12500047 106 17917988377940751414 13760787 5 17167863071840410470 14144814 61 18333729113476192251 15536298 74 18411419467160970334 15775835 57 18409169883296871057 16945 1 17167859777189096102 17834072 33 18339363075845449052 18186145 218 17894628184151463710 19026448 4 17632579370606852486 19422 9 18334858328897561191 200 152 18260258690120480991 20279233 1 16630532846814858575 20645477 56 18202005404582117913 20645477 70 16371547229367951322 21267235 1 18335710472026355339 23402539 116 18060414716077118117 23402655 69 18114454591764422021 23557571 272 17846784026384794809 23559900 14 17846221008413516878 34797466 226 17488474138434481276 4214541 1 18342176665438570476 474 4 17750798955183272740 4990 188 18272095989624359486 5104073 3 18408882915051760378 573450 72 18411691084865749674 77492 1 18333448755185710327 77779 3 18343021099275148150 9981440 41 17181656706803874296 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 291.46 8.97 1.39 0.84 4.93 0.05 -0.02 1.12 0.45 -1.26 0.05 0.04 0 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 636.418 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 158.5 Conformer RMSD 7 2012.11.26 0.4 Diverse Conformer ID List 6 2012.11.26 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.19 10 -0.15 11 0.07 12 -0.15 13 -0.15 14 0.5 15 0.48 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 3 -0.56 5 0.31 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 2 acceptor 1 3 acceptor 6 2 5 8 12 13 14 rings 6 4 6 7 9 10 11 rings 15 0 0 0 0 0 0 0 1 1