50746464 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 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 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 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 30 31 31 32 32 33 34 34 34 11 12 29 8 10 11 13 14 12 23 43 19 29 48 9 12 35 15 36 37 13 16 14 18 17 38 39 40 20 41 19 22 21 42 24 21 44 45 25 46 27 28 26 47 26 49 50 31 51 32 52 30 34 53 54 33 55 33 56 57 58 59 60 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 8 4 9 12 35 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 48 49 50 51 52 53 54 55 56 57 58 59 60 0.9785 -2.1083 -0.1178 0.5712 2.4988 -2.1579 0.5714 -0.4218 0.1449 0.9504 1.1665 -1.6529 1.922 2.152 1.3767 0.3985 2.7528 2.3301 1.9625 0.8118 1.779 4.1394 -3.2811 2.5589 4.736 3.9458 -3.6491 -4.0198 -0.3596 -1.7796 -4.7561 -5.1267 -5.4948 -2.8217 -0.8125 0.3762 -0.6342 1.1737 1.6686 2.2285 -0.357 3.0829 -1.6757 0.3778 2.1022 4.7683 2.0237 0.1833 5.8157 4.4118 -3.0813 -3.796 -1.9591 -1.853 -5.0423 -5.7015 -6.3558 -2.6558 -3.8273 -2.7831 -0.2625 0.7402 -4.6211 1.7278 0.8177 1.2413 -2.3713 2.201 2.2996 2.5587 0.4835 1.2957 2.0847 0.0436 3.1898 3.8335 -1.3081 2.8873 -2.4571 4.6238 4.1514 -1.418 0.5131 -3.7159 -2.6769 -3.8259 0.5735 -0.265 -3.4193 -2.8857 -0.1444 -0.9828 -0.9226 -3.9895 3.1919 1.3169 2.7124 4.1921 3.2885 2.7714 4.2851 2.5249 1.7802 5.6084 4.7637 -0.5318 -4.6539 -1.4356 -2.7625 -4.8055 1.1753 -0.3656 -2.2312 -2.2891 -0.0982 -1.591 -1.4827 -4.67 -3.5725 -4.5811 -1.8396 -2.5725 0.2433 -0.6948 1.1547 -0.2805 0.2394 -1.6525 -3.0737 0.3947 -0.8859 -1.5767 1.2831 0.1768 -3.1927 0.6 0.1026 2.3581 0.1339 1.6741 2.5532 0 0.1788 0.0626 -0.0712 -0.0399 1.5228 -0.7124 0.2866 0.4037 1.9758 -0.2596 1.0846 0.4232 -1.4314 -3.4972 -3.7289 -2.8025 -4.2431 -2.6483 -0.0287 3.0546 0.4345 1.8227 3.3896 -0.0295 0.08 0.3132 -0.152 -0.0958 2.2278 -1.7648 -0.4548 1.3193 3.0224 -0.952 1.4373 1.265 0.5187 -0.4974 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0306546000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.9491 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.926 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 15379625761408085268 10794284 68 17558858129804360976 11578080 2 14456199455956942864 11582403 64 16266024075103963458 12633257 1 18195794374528079777 12677640 9 18198628736234133289 12788726 201 18054803792978223070 13103583 49 17916314831344115625 13135754 10 17409104499512458764 13402501 40 18189056400165274411 150020 26 18116739437399861675 15297060 5 17615995612402450749 15324884 4 17969759982710157957 17818456 19 16463883490493476752 19315092 285 17988357174433242667 20775530 9 18116719517214766515 21133410 38 17840586226212909263 23559900 14 18187082854508815245 392239 28 18125715695789251994 463206 1 18337962203358311395 469060 322 15872002654229543649 50150288 127 16550579384931652144 563151 40 16900497861250535774 57527295 17 16899002563780289076 581034 39 17543637881892034856 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 8.09 6.89 2.46 8.67 1.17 -1.39 6.53 2.76 -5.59 2.18 -0.1 -3.9 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1436.771 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.3 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 22 92 37 4 51 99 102 87 21 62 60 25 80 36 28 27 91 9 73 88 82 69 38 81 65 33 79 55 77 35 63 97 78 23 75 45 58 67 42 85 84 43 46 8 100 52 101 64 29 95 68 71 74 104 5 103 24 53 13 14 94 3 89 11 19 57 86 66 76 96 6 26 93 18 61 70 47 15 7 49 10 90 17 12 40 31 20 16 83 48 44 32 98 59 50 54 30 34 39 41 56 72 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 0.12 11 0.63 12 0.57 13 0.18 14 0.36 16 -0.15 17 0.09 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.06 31 -0.15 32 -0.15 33 -0.15 4 -0.48 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.55 8 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 10 13 16 18 20 21 rings 6 17 19 22 24 25 26 rings 6 23 27 28 31 32 33 rings 6 4 5 10 11 13 14 rings 34 1 0 1 0 0 0 0 1 10