65018785 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 17 17 8 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 14 18 12 5 6 12 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 13 14 15 16 17 34 18 35 18 36 1 1 2 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 1 1 2 1 2 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 -2.0649 -5.1774 -0.0353 1.2591 1.9658 2.0879 3.4272 2.7052 3.7031 3.8402 3.4095 -0.0338 -1.3221 -2.2963 -1.5404 -3.4885 -2.7326 -3.7067 0.9898 1.93 1.3884 1.4421 2.8647 4.0511 3.7739 1.9158 3.1075 3.1585 4.7683 4.6654 4.2458 3.9615 2.3583 -0.7945 -4.2494 -2.8894 -2.7132 1.6654 -1.8187 -0.3321 -1.443 0.2503 -1.2157 1.6198 -0.0509 1.6526 1.3631 -0.8852 -0.285 -1.0356 1.0685 -0.4326 1.6714 0.9209 0.4638 -2.3777 -1.647 0.3939 -0.4491 -1.1389 -2.1284 2.3193 2.0128 -0.2081 -0.095 1.0037 2.6732 2.047 1.6219 1.6665 -1.0163 2.7267 0.5756 0.8747 -1.669 -0.3294 0.4587 -1.4848 0.8387 -1.1827 1.7846 -0.1555 1.2824 -0.87 -0.4217 0.237 -0.6789 0.638 -0.2782 0.3804 0.3708 -0.1175 1.3706 -2.3622 -1.8138 -0.0572 1.3426 -0.8802 -2.1257 2.7241 2.0486 -0.4683 -0.1749 1.9421 1.4412 -1.196 1.152 -0.4867 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E01BA10000000F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.7399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16630524054995789153 11132069 177 18412267225032898085 11543360 7 13686294682127237821 122479 349 18272366468994279243 12251169 10 18187645769242303983 12363563 72 12685087090234013644 12633257 1 18114454596064774666 13675066 3 16805328769209211805 13764800 53 18131358539359163131 14178342 30 18188208818080472826 14252887 29 13479143410009418452 14289901 80 18187929537895068314 14341114 176 18262235526227798114 14341114 328 17968376857153779448 14366163 111 14476958948543491857 14787075 74 16745103319907656214 18981168 100 17131281267232109546 19050596 39 18187364345805090552 19862831 5 10519991495224390852 20361792 2 13984662546580696134 20645477 70 11098158668099305793 20715895 44 17974000644867461061 20871999 31 10303812094708480843 21731228 192 18411411787384911779 21756936 100 18122624131427958796 231179 274 17132112468226826346 23503953 91 18261107474078252817 23557571 272 18059020599862992079 23559900 14 18340503165723033174 23622692 88 18040996189774355982 27216 239 18058719338119629051 31174 14 14924231555380420644 465052 167 11891635502587746329 474 4 17775001241813896281 495365 180 17775006722097272399 5104073 3 18261683614329947273 5374978 207 18113624460786462505 58807428 26 18260833644697457467 7097593 13 18113889442977987010 7808743 9 18128537261558894832 90316 7 17894629249472567781 960060 61 9799395703733421953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.3 8.75 2.37 1.44 2.99 0.67 -0.01 -4.34 3.93 0.7 0.06 -1.13 -0.02 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 742.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 15 11 51 67 68 33 52 29 69 74 49 35 32 62 61 46 20 72 59 48 1 75 38 22 60 7 70 43 30 53 28 18 64 8 58 2 21 13 3 45 37 36 34 17 50 31 55 63 41 26 16 56 14 10 54 12 73 44 4 57 27 66 47 65 6 5 25 24 9 39 71 40 23 42 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.18 12 0.42 13 0.09 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.18 2 -0.18 3 -0.57 34 0.15 35 0.15 36 0.15 4 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 acceptor 6 13 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 2