60417275 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 10 16 6 7 10 6 11 31 16 20 41 9 27 8 28 29 13 14 30 15 16 12 12 18 19 32 33 34 35 36 37 17 38 20 23 21 39 22 40 24 22 42 43 25 44 26 45 26 46 47 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 6 3 4 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 3.1544 -0.2206 1.16 1.2148 -2.4716 0.5314 0.3873 0.2753 -0.8924 2.5412 2.5925 3.2898 1.6679 -0.5842 -1.9172 -1.1516 -3.2982 3.3148 4.6838 -3.5489 4.7031 5.3874 -4.3698 -4.8543 -5.6767 -5.9182 0.6057 0.8805 -0.6033 -0.1993 0.7669 2.2508 1.5867 2.229 -0.6779 -1.5923 -0.1499 -1.745 2.7976 5.2369 -2.6788 5.2479 6.4673 -4.2016 -5.0531 -6.5078 -6.9365 1.8022 -1.113 0.9242 -1.3236 -1.1151 -0.0474 2.0992 3.1368 -0.3093 0.918 -1.3512 -0.2675 3.6154 4.3316 -0.0575 -0.8776 -0.3251 -2.4954 -0.3121 -0.8544 -2.5426 -1.4489 -0.0652 -1.1243 -0.3342 -0.8626 0.3873 2.5593 1.8048 2.6798 -2.1148 2.822 4.4207 4.0141 5.0522 4.0034 4.85 0.3541 -3.361 0.5236 -1.4997 -3.4332 -1.4846 0.3464 -1.5357 -0.1315 -1.0701 1.1435 1.9012 0.3093 -0.6114 1.4644 -0.6029 0.7125 -0.4101 -0.2318 0.5495 -0.477 0.0665 -0.8223 0.0091 -1.0612 1.1323 -0.6672 -0.8458 0.2063 0.6019 -0.7088 -0.1876 -1.5266 1.0167 -1.1146 0.1541 -1.608 1.5784 1.0694 -1.2868 -1.0616 -1.2985 -1.5618 0.0291 -0.8101 0.2835 0.8706 -2.0508 -1.2542 0.6262 2.3818 -1.0079 -0.0787 -2.5186 2.0025 -1.784 0.47 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399E4FB00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.9031 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.798 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 17606134007293974348 10688039 33 18336828602453384876 11421498 54 13840250464911925221 11578080 2 15287077019818850964 12166972 35 18131067177853144329 12236239 1 16988843886518722391 12422481 6 17773611416267006161 12516196 113 18410293609765892470 12623949 98 17613470004477384051 12788726 201 18262233301339806226 13134695 92 18059292166492998193 13540713 4 17914043198099496198 13590594 115 18338806615609380177 13782708 43 17822864203248685011 13911987 19 18262537960677179102 140371 6 18335990864861549512 14386348 63 18260269650465816898 14790565 3 17690560110548886548 14840074 17 17989208161756794742 14866123 147 17760930645215378835 15081414 286 18338233868186657913 15420108 30 17403436959786240824 15775530 1 17465119514305264299 15848702 151 18341895199458021775 17138139 8 11965102820967121673 17349148 13 17346606291605795599 17357779 13 18339637850372542996 1813 80 18130522846071190190 18785283 64 18045222897197598093 200 152 17988641874318793931 20511986 3 16988548100895467883 20642791 13 18338234852271907640 20832881 197 18186798058920647275 21033650 10 16805887251900942508 21267235 1 18130511830329973382 21279426 13 18261664888404703901 21285901 2 18410571743595261118 21641784 216 18263383420868535508 21703447 108 18266168428182464418 221357 26 18334850607142221957 22182313 1 18267560486758855332 23175994 123 18335144184983227661 23402539 116 18342178813154366179 23536364 44 18116421549494983165 23559900 14 18336264642976816723 283562 15 18264773151667363122 345986 75 17632010828242619786 4015057 19 18338510976040925903 46194498 28 18187924044811244965 5104073 3 18057035806051720906 5283173 99 18042401344138712180 5969126 39 18340767023355565246 59755656 520 8790594897487073016 6086070 43 18115847686736375229 70251023 43 18270402668455694482 7495541 125 18261118525293148023 81228 2 18263365789748209776 9971528 1 18341607157101964209 9981440 41 17260454294303460241 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 508.39 11.32 3.58 1.28 6.4 5.29 -0.18 -8.49 1.57 -2.96 0.45 0.88 -0.25 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1117.623 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 271.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 9 14 8 16 13 12 4 15 17 10 18 6 5 7 2 11 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.57 10 0.54 11 0.1 12 0.09 15 -0.18 16 0.62 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.66 31 0.4 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 0.81 7 0.3 9 -0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 3 8 13 14 hydrophobe 6 11 12 18 19 21 22 rings 6 17 20 23 24 25 26 rings 6 3 4 6 10 11 12 rings 6 5 9 15 16 17 20 rings 26 1 0 1 0 0 0 0 1 12