24821094 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 8 8 7 7 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 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 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 17 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 28 28 29 29 30 30 31 31 32 32 33 16 27 28 11 13 16 5 9 14 17 14 21 18 21 18 47 48 10 11 34 12 35 36 37 38 13 39 40 41 42 15 17 18 20 19 22 23 24 43 44 25 45 26 46 49 50 27 51 27 52 29 30 31 53 32 54 33 55 33 56 57 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 4 11 10 34 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 -7.6602 4.9849 -5.3735 -2.0934 -1.0736 -2.5423 -0.5439 1.5679 -3.4659 -3.4571 -4.0398 -4.8433 -5.3893 -1.743 -0.3962 -6.561 -0.043 0.2043 1.2526 -6.5034 -1.852 2.1563 1.6027 -7.3764 3.4101 2.8567 3.7603 6.085 6.2131 7.0655 7.3217 8.1741 8.3022 -4.1027 -3.1311 -2.7335 -4.0479 -3.4071 -4.7941 -5.5283 -6.4019 -4.7711 -5.8002 -2.4216 1.8968 0.91 1.9647 2.1505 -8.1097 -7.3647 4.0851 3.1245 5.4756 6.9707 7.4241 8.9377 9.1659 -1.7062 -1.8094 -1.4666 0.4595 -0.3986 2.8385 4.124 3.1012 -0.0771 -0.8194 -0.9823 -1.3788 -2.2275 1.7668 1.7643 -1.276 0.4021 2.9998 -0.1683 -0.4966 3.9756 -0.3716 -0.5174 -0.7719 -0.924 -1.0699 -1.2731 -1.215 0.1741 -2.0053 0.7728 -1.4065 -0.0175 0.8121 -0.142 -1.6441 -0.4547 -1.8673 -1.9769 -0.5438 -2.5654 -3.121 0.317 4.8955 -0.1088 -0.3645 4.019 2.2815 -1.5674 -0.1929 -1.0919 -1.3388 0.8126 -3.0876 1.854 -2.0218 0.4486 -0.1885 -1.0137 0.1578 0.5165 0.3286 0.4755 -0.0762 -0.5133 0.8739 2.2254 -0.2298 2.5555 1.4092 0.353 0.0349 -0.5422 0.0356 -0.1835 -0.2351 -1.7947 0.2422 0.8078 -1.5394 -2.7661 0.5465 -1.8008 -0.7578 -0.4189 -0.4199 0.181 0.1786 0.7796 0.7784 0.9688 3.0236 2.199 -1.1847 -0.3754 3.472 2.7484 1.6506 1.2619 -1.9105 0.3198 1.8306 -2.3637 -0.6637 -0.5998 -2.6907 -3.6838 1.3816 -2.819 -0.8991 0.185 0.1735 1.2464 1.2433 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017ABD6600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.252 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12031791366255324887 10369192 42 10663824070452933547 10577160 103 18336256916299626461 10674148 151 14056715751557583062 11135926 11 17895196563202595171 11410812 94 16588293961320700820 11672396 167 18190453854386966146 12166972 35 17168155563387149620 12202916 173 18411420618070339631 12218070 45 17489306442408131719 12758862 11 17385720322715850765 12857493 111 18408318899984450797 13782708 43 18057900043624090070 13914758 101 15430033253839919422 1454969 45 18202283628136613182 14849402 71 15697708316277633850 15183329 4 8142090836581624058 15188451 53 17894632544229214074 16087824 20 18265897948696876289 16992727 255 17823693067612549885 20105231 36 12319457718854099652 21792961 116 17749109981064298043 21814621 53 15864643888987336052 23389318 12 18131063879123101918 23559900 14 18041282192137155137 249057 25 17894926092380073900 25019877 29 17418097620254950390 3633792 109 16950838112064339258 38570 142 12251899304932542415 3986486 107 18264750123070795757 4144715 1 17908150880968528946 4280585 95 18411419531590423239 4339292 15 18272650096356741310 4938544 92 16199880462423403819 508180 173 15285360630406421293 5104073 3 18195818367032832314 57035037 87 16805603720199367564 57527295 17 18041260112348908251 5969126 39 18341610391418060013 6086070 43 13190350083846471268 6126387 218 18131352990989397643 613672 6 18339375110164990511 6698420 124 11241972559919131879 9663363 56 18411697695358527179 9689198 14 12679465291982798926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.5 22.85 3.4 1.76 16.06 5.06 -0.16 -17.52 -2.26 -1.88 0.31 -3.58 -1.02 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1400.617 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 53 29 33 10 43 56 26 69 8 42 55 37 41 47 17 64 45 12 27 58 65 44 70 32 34 19 72 50 35 7 9 28 60 30 13 46 15 31 57 11 39 51 54 2 24 68 63 5 49 25 36 71 67 4 59 18 20 40 61 66 52 48 21 16 22 62 23 6 3 14 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 11 0.3 13 0.3 14 0.11 16 0.62 17 0.23 18 0.41 19 0.05 2 -0.17 20 -0.14 21 0.47 22 -0.15 23 -0.15 24 -0.3 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 0.31 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.62 8 -0.9 9 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 5 acceptor 1 8 cation 1 8 donor 3 4 6 14 cation 3 6 7 21 cation 5 4 5 14 15 17 rings 6 19 22 23 25 26 27 rings 6 28 29 30 31 32 33 rings 6 3 9 10 11 12 13 rings 6 6 7 14 15 18 21 rings 33 1 1 0 0 0 0 0 1 5