58753384 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 8 34 10 5 11 12 9 10 24 6 22 23 8 10 8 9 13 14 15 16 25 26 27 17 28 18 29 19 30 20 31 18 32 33 21 35 21 36 37 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -0.0709 1.2133 -1.7569 2.8116 -0.9275 0.4675 2.2127 0.8122 3.1867 1.5134 -2.8933 -1.4109 2.6285 4.5358 -3.4336 -3.4797 3.9759 4.9288 -4.5604 -4.6065 -5.1468 -0.9833 -1.2182 3.541 -0.9615 -2.2921 -0.6895 1.9129 5.2836 -3.0011 -3.1364 4.2785 5.9739 -0.9332 -4.9799 -5.0703 -6.0252 1.3741 -3.2255 -0.9866 -1.6 -1.5076 -0.9719 0.7502 0.3289 -0.2481 -2.0321 -0.204 -1.287 2.0881 0.0716 0.6142 -0.2466 2.4114 1.4049 1.39 0.5289 1.3473 -2.6008 -1.234 -2.2982 -0.415 -1.6096 -2.1098 2.9016 -0.7098 0.6892 -0.897 3.4535 1.6592 1.013 2.0294 0.4883 1.9498 -0.5368 -0.2043 0.4912 -0.0458 -0.5563 -0.377 -0.162 -0.3683 -0.0173 -0.2009 0.2161 1.8862 -0.083 0.1729 1.2081 -1.0487 0.1091 0.2325 0.9354 -1.3216 -0.3295 -0.5312 -1.5746 0.0683 2.3732 2.4523 1.9465 -0.1765 0.2809 2.2012 -1.8453 0.1614 0.3813 -0.7939 1.7066 -2.3029 -0.5415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0380816800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.408 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17618785756313182558 11089746 13 17917425454337479936 11370993 70 18410855494519561914 11471102 20 18410854330842056414 11640471 11 17774736281002249923 12236239 1 17846495899163002341 12633257 1 17895462687807271696 13103583 49 12540693683236318685 13140716 1 18335984259196112234 13583140 156 17603583062638298377 13675066 3 17676211277251379273 14178342 30 17023193785132654235 14466204 15 18341041987004190896 14790565 3 18191032411797665548 14848178 96 18270396212903655496 15188451 53 15502665961684995273 15196674 1 18410855490266799022 15375358 24 18260267451405124977 1601671 61 18187369856918453892 19784866 170 18187369843737879724 20157964 124 18339640049812464973 20511986 3 17916850345094305625 20739085 24 18260835890902212052 21033648 29 17386002828558604685 21713013 43 11527683959110459864 22950370 63 8214151775845044752 23559900 14 18412265000234921298 2838139 119 18342171163601730321 335352 9 18411417311530175078 34797466 226 15410610444985485761 350125 39 18122630715132457171 474 4 18411417306486082171 495365 180 18341603828575805712 5104073 3 18334575758624900706 602551 16 15936987308998738857 6328613 192 18338523070869876340 633830 44 18273220806745737172 8272917 22 18342460296578684246 9981440 41 18338794623601267035 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 10.57 2.49 1.1 3.14 0.79 0.28 -6.74 -0.14 -1.89 0.01 1.32 0.1 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 897.394 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.7 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 3 1 7 5 6 12 10 2 11 8 9 4 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.53 10 0.62 11 0.1 12 0.37 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 24 0.37 28 0.15 29 0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 37 0.15 4 -0.55 5 0.51 6 -0.12 7 0.03 8 0.05 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 cation 1 4 donor 6 11 15 16 19 20 21 rings 6 4 6 7 8 9 10 rings 6 7 9 13 14 17 18 rings 21 0 0 0 0 0 0 0 1 15