60158469 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 16 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 36 36 36 37 37 38 38 39 4 5 7 27 16 17 11 13 17 11 15 10 20 21 16 18 24 11 12 14 40 13 41 42 16 43 15 19 22 18 44 45 26 46 23 29 25 47 28 48 25 31 30 49 50 51 28 52 33 34 53 32 54 36 55 56 35 57 35 58 37 59 38 60 61 62 63 64 39 65 39 66 67 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 10 8 12 11 14 2 1 11 6 10 7 40 2 1 13 6 16 12 43 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 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -0.0712 3.4194 2.2878 -0.1501 0.4891 1.6315 0.6904 -1.6444 4.1527 -0.1281 0.392 0.633 1.8575 0.3578 0.7212 3.1968 2.523 3.8424 0.4113 -2.4048 -2.4397 1.1461 -3.7287 5.5299 -3.7355 0.8326 -1.7042 1.1943 -2.0258 5.9585 -4.7249 -3.0311 -2.0431 -2.6528 -4.3605 5.1279 -3.3307 -3.9403 -4.2793 -0.2904 0.0435 0.9038 1.9593 4.6199 3.7572 0.1224 -2.0769 1.4811 6.1663 5.6649 -4.5954 0.8791 1.5295 -1.0094 5.9048 7.0096 -5.765 -2.7724 -1.3286 -2.4126 -5.1251 4.0838 5.1536 5.5216 -3.5957 -4.6834 -5.2833 2.0368 -1.6678 -0.5991 1.3113 3.3747 -1.1678 1.0716 -0.8394 -1.4482 -0.6864 -0.4039 -1.9739 -2.0784 0.559 1.5593 -1.6733 -1.0871 -1.7554 0.8027 -1.8567 0.0304 2.8094 -1.6195 -1.1327 -0.4255 2.059 2.1192 3.0566 -2.9574 0.2314 -2.524 -3.8408 3.1418 1.1597 -3.6293 1.3711 3.2049 1.2226 2.2452 -0.7339 -2.8853 -1.953 -3.0999 -1.3676 -2.8395 0.0418 0.9174 3.5778 -1.9188 -1.161 0.0461 2.2667 4.0241 -3.1215 0.267 0.3941 -2.3703 -4.6996 3.9087 0.3554 -4.3284 1.3057 1.3656 2.333 4.0026 0.4842 2.2972 -1.9416 2.0601 -2.9925 -3.1957 -1.8995 -0.8342 -0.7775 0.8989 -0.1555 0.7419 -0.7193 1.1577 0.2646 1.4652 0.5643 0.8526 -1.8915 -1.5579 2.8311 0.3676 1.5957 0.9853 0.7435 0.1814 1.5177 3.2744 -1.2705 2.3573 -0.4088 -0.3459 0.3252 -0.8125 -0.3845 -1.6238 -0.4522 0.2268 0.1483 -1.0912 -0.205 -1.5065 1.0528 2.2198 -0.1228 -2.2203 -1.6798 3.5489 2.0906 0.3005 -0.2411 1.2682 1.9736 4.34 2.7207 -0.7458 -1.4391 -0.0797 0.5979 -1.4267 -0.102 -2.3131 -0.7805 -0.0941 1.3212 -0.1164 0.836 -1.3781 0.2059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F20500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.3436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18271534104623173134 10675989 125 17042037967039675017 11578080 2 18411417323560898257 12156800 1 16808375545546177372 12608794 3 17971222375792178161 13149001 5 18200016362135034793 14790565 3 17833268614998639777 14955137 171 17131280185116635730 15484559 13 13922122054636375407 15664445 248 17690565604080024591 19319366 153 17478037264683554557 20511986 3 17604424094328033606 20600515 1 18059309655525474088 20691752 17 18041558173370867571 20764821 26 18261662727402774105 23419403 2 18200014253153319496 23559900 14 18337099177177456037 244849 19 17845352496563250833 27425 322 17269495139947045137 3493558 16 18410863144300479948 350125 39 18341051904294394595 35225 105 16620981118716452881 469060 322 17606714402765799800 56638632 10 17200215247741879432 57527306 92 15810966723456939269 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 763.05 9.09 4.55 2.62 5.92 0.12 0.03 -4.76 -0.62 -3.94 -0.23 0.97 1.53 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1698.143 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 18 19 26 23 20 15 6 12 11 9 14 25 3 2 21 4 16 13 24 17 22 7 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 0.3 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 46 0.15 47 0.15 48 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.69 8 0.05 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 25 rings 6 14 15 19 22 26 28 rings 6 20 23 29 31 32 35 rings 6 27 33 34 37 38 39 rings 6 6 9 13 16 17 18 rings 39 3 3 0 0 0 0 0 1 4