5361323 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 17 9 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 18 19 19 20 20 21 21 22 23 18 14 17 7 9 28 17 38 39 8 24 25 10 26 27 11 12 17 29 30 13 14 15 16 18 31 19 20 32 21 33 22 22 34 23 35 23 36 37 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 9 5 12 11 13 14 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 4.0806 -0.4461 2.9898 -5.9031 -1.0591 -6.0645 -1.5517 -3.0623 0.2459 -3.8661 0.7123 1.1955 -0.1494 2.186 1.4662 1.7916 -5.3673 0.3615 2.6469 2.3628 2.6881 1.7688 2.9737 -1.0787 -1.3375 -3.2885 -3.3931 -1.7181 -3.6461 -3.5862 -1.2185 0.9959 1.5766 3.7049 2.5758 3.1568 2.1051 -7.0778 -5.6004 4.3526 -4.9251 -0.7348 1.3715 0.1176 0.2387 1.4719 1.486 -0.1977 0.8063 -1.4538 0.9299 -2.615 -1.6561 1.4716 1.4168 0.8584 -3.848 -3.0705 2.5357 2.4809 -4.0774 3.0405 2.0066 2.018 0.9967 2.5273 -0.633 1.2898 -0.2495 -2.5183 1.0877 0.9897 -3.2524 2.9616 2.8638 -5.1063 0.1908 -0.1861 -0.244 0.1603 -0.2128 0.7678 0.3732 -1.2253 0.4527 0.6848 0.1734 -0.4254 0.0814 0.0696 0.1725 -0.1238 -1.174 1.2193 -0.2103 0.0749 -0.2188 -1.2716 1.1219 -0.1221 -0.1236 1.2845 -0.4735 1.6412 0.7856 0.5353 -1.385 -0.5149 0.3166 -2.0753 2.1952 -0.3671 -2.2487 2.0248 -0.1914 -1.2086 -2.0219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051CEAB00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.5287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834115242972629522 1100329 8 18412263943767710530 11045515 52 17687472260489344065 11582403 64 16843577596063700264 12730499 353 18337404811229331297 13004483 165 16968021039074961729 13140716 1 18409729581891614147 13533116 47 18341333289414317409 138480 1 18194403277522760585 13955234 65 18410018697873626881 15842332 3 17844544205931607737 18785283 64 18335697217556501585 19427546 62 18337390547489999185 20642791 105 17833263499570965728 20645477 70 18261116240702641809 2255824 54 18339644438688643177 23559900 14 18264486196591808241 23929065 36 17334482200356822576 266924 87 17836082652001271806 3178227 256 18338249171223251155 3380486 145 17545053606070894176 4409770 3 17761772171005552010 46194498 28 17895200939953182685 59755656 520 18265891543903314116 6025842 7 18410854348333213965 6443956 14 18122345670584268861 81228 2 17043763642286190370 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 446.22 8.8 6.27 0.99 18.13 7.06 -0.05 -10.55 -1.27 -6.04 -0.13 -0.05 -0.6 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 943.108 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 250.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 25 13 19 28 7 11 22 17 29 16 27 8 4 20 1 9 18 5 15 14 24 26 12 10 23 3 6 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.06 11 0.01 12 0.03 13 -0.15 14 0.54 15 -0.15 16 -0.15 17 0.57 18 0.15 19 -0.14 2 -0.15 20 -0.15 21 -0.15 22 -0.15 23 0.18 28 0.4 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.37 4 -0.57 5 -0.87 6 -0.8 7 0.37 9 0.07 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 6 11 13 14 18 19 22 rings 6 12 15 16 20 21 23 rings 23 0 0 0 1 1 0 0 1 6