3955 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 17 8 8 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 31 31 32 32 32 33 34 26 6 47 17 9 10 11 17 31 32 7 8 14 9 35 36 10 37 38 39 40 41 42 12 43 44 13 45 46 15 16 17 18 19 20 22 21 23 24 48 25 49 27 50 28 51 29 52 30 53 26 54 26 55 33 56 34 57 33 58 34 59 60 61 62 63 64 65 66 67 1 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 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 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 9.4863 3.828 -4.4042 0.9732 -2.8834 3.797 3.3233 2.7724 1.8498 1.3258 -0.4283 -1.3407 -2.8894 5.2383 -3.0626 -3.7366 -3.4414 6.2476 5.5401 -3.3002 -5.0814 -2.9596 -3.0758 7.5617 6.8543 7.8651 -3.4531 -5.8392 -3.1127 -3.8335 -2.3049 -2.9411 -3.3594 -5.2152 3.4721 3.913 2.9911 2.8253 1.5861 1.7185 1.1699 0.7403 -0.6725 -0.5597 -1.0671 -1.1119 2.9559 6.0369 4.7955 -3.3349 -5.585 -2.7377 -2.0109 8.3397 7.0771 -3.6342 -6.9149 -3.0317 -3.3486 -2.5286 -2.7391 -1.2251 -1.9481 -3.2544 -3.6569 -3.4741 -5.8051 1.4097 -1.9095 -0.486 -0.2168 1.1154 -0.5999 -0.7055 0.2462 -1.111 -0.2194 -0.5939 0.4149 0.139 -0.0916 -1.3098 1.1434 0.2222 -0.7761 1.056 -1.4047 0.9354 -2.345 2.1626 -0.312 1.5202 0.8361 -2.6878 1.834 -3.6282 3.0611 2.4232 0.7806 -3.7996 2.8968 0.2584 -1.4502 0.2027 1.298 -1.0649 -2.1547 -1.2063 0.5008 -0.6001 -1.6087 1.4173 0.3785 -2.3235 -1.6792 1.6203 -0.5724 0.1129 -2.2473 2.3439 -0.8565 2.4154 -2.8224 1.7053 -4.4945 3.8894 2.7541 3.156 2.3793 0.9158 -0.2563 1.4467 -4.7989 3.5963 0.3868 0.7297 -2.052 -0.696 -2.6417 0.1428 -1.3253 0.9311 -1.4588 0.728 -0.878 -0.162 -0.2345 0.2059 0.3582 0.6055 -1.7208 -0.4695 0.9375 1.689 0.6669 -0.5102 1.2219 -0.4132 0.9936 0.3184 2.2142 1.4178 0.0148 1.973 -2.3595 -4.0614 1.377 2.0708 -1.8313 -1.8736 2.0061 0.6191 -2.5229 -1.1455 1.1812 1.304 -1.9462 -0.4944 -0.4936 0.9084 0.6307 -1.035 1.4874 2.3807 0.1718 -1.5659 1.1823 -0.9423 1.5688 3.2766 1.4954 -0.6352 2.4815 -1.3485 -3.0475 -2.5253 -4.5001 -4.2122 -4.5518 1.7866 2.6558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000F7300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.0937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17896877655956016738 10816530 145 18259990370460293113 10930396 42 17603585240466675105 11135926 11 18337384942942988202 11315181 36 18410570721097781575 11434127 23 18272369814906152598 12082328 90 18060699498990835172 12895837 130 17632577136839308377 13631057 29 18189049961708715162 14068700 675 18192155017680674623 14856354 85 18341905116062650933 15021287 119 16225768540945789494 15183329 4 14476965588979636540 15361156 5 17917990581470308888 15513586 35 17753341055994084876 1577012 14 17775279449074848828 16114785 44 18202009794397332307 17780758 139 18408609188195947163 17980427 26 17766842724408578047 20771845 165 16557923194924590101 21033648 144 18335695018871018886 21033648 29 18127717958208287187 21756936 100 18272653416059843129 21927370 108 17459199645655925827 23523787 8 14331700178445440293 32027 91 17753596954952991106 3383291 50 18337685191348545795 4073 2 18341620313230480554 44802255 64 17531515526120942591 4616759 239 18412259562763679450 469060 322 17095533911421020507 4938544 92 18341058470639825323 5080951 261 18187075191569695163 5104073 3 18334574625529403730 5364581 5 18269560605683664424 59755656 520 18339645534116547275 7288768 16 18268999691924094387 9953998 17 18260550039274270096 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 679.87 20.41 3.39 2.58 54.86 1.39 2.47 -9.01 -5.88 -6.77 -2.05 -4.82 -0.9 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1453.663 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 30 36 12 13 26 32 17 39 37 24 31 21 33 16 28 15 7 27 19 18 29 14 42 43 25 11 10 22 8 40 4 35 6 2 41 5 38 23 34 3 20 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.18 10 0.27 11 0.27 13 0.35 14 -0.14 15 -0.14 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.3 32 0.3 33 -0.15 34 -0.15 4 -0.81 47 0.4 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.42 66 0.15 67 0.15 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 6 14 18 19 24 25 26 rings 6 15 20 22 27 29 33 rings 6 16 21 23 28 30 34 rings 6 4 6 7 8 9 10 rings 34 0 0 0 0 0 0 0 1 1