10001761 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 53 8 8 8 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 16 17 17 18 18 19 19 20 21 21 21 22 22 22 15 10 21 13 22 16 39 7 9 27 7 8 23 24 25 26 10 12 11 28 29 14 16 17 13 30 15 15 31 18 19 32 20 33 20 34 35 36 37 38 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 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 6.6898 1.9254 4.7627 -4.2666 -1.7393 0.5889 -0.35 2.0323 -2.6319 2.6243 -4.0694 2.748 4.0843 3.9607 4.6908 -4.8243 -4.6566 -6.1663 -5.9985 -6.7533 2.6229 4.726 0.4508 0.3335 -0.1021 -0.1919 -1.9612 -2.3855 -2.4727 2.2778 4.4771 -4.0805 -6.7663 -6.4556 -7.798 3.4527 1.9157 2.9386 -4.9395 5.5105 4.8969 3.7581 0.1757 2.4556 -2.2735 1.9385 -0.1792 0.0591 -0.1746 0.0886 -0.4042 1.2862 -0.426 -1.1 -1.0906 1.2957 0.1072 0.747 -1.6369 0.7089 -1.6749 -0.5021 3.6327 -3.0332 -0.7316 0.9934 -1.1336 0.6089 0.7161 -1.3606 0.3605 -2.0352 2.2002 -2.5586 1.6149 -2.6176 -0.5319 3.8626 4.4656 3.5778 2.6372 -3.7932 -2.4088 -3.5365 -0.7424 0.2996 0.2349 -0.7382 0.3394 1.0937 -0.0904 0.6581 -0.798 0.284 -0.3953 0.6413 0.2418 -0.1157 -0.1369 -0.3832 -0.0283 -0.0042 0.3507 0.3628 -0.1027 -0.9709 1.8437 1.6104 -0.563 -0.8426 0.7751 -1.2784 -1.5693 0.9344 -0.4189 -0.031 0.01 0.6369 0.6581 0.5743 -0.0295 -1.1501 -0.6687 -0.9217 -1.8534 -1.0598 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00989D6100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.9975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18268991050291665097 10673678 19 17751378376853148412 11524674 6 16917349260389753799 11796584 16 16988839497331074350 12107183 9 17758950425369756185 12616971 3 17846212302287896285 12730499 353 18187930629122632178 13167823 11 18410005563963953003 13533116 47 17988924448928581738 13668630 136 17704080611239198518 14170010 4 18410854408626526744 14341114 176 18408605868592467361 14933364 13 18407761443451254373 15183329 4 18412826867418227441 15537594 2 17775281668766261694 17844677 252 18410296917402211865 20645477 70 18410292497796728138 21267235 1 18409735088387749521 220451 1 17918274268265298071 221357 26 18334855008856264404 23536379 177 18410855451944532771 23559900 14 18410849984509089889 3004659 81 18202846569273194194 4073 2 18041283286884538491 4214541 1 18409444783153366145 46194498 28 18040154037435740820 465052 167 18273498957586883918 5281201 14 18335699455308530293 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 442.1 19.01 2.76 0.88 16.38 0.93 0.03 -4.75 2.59 -3.37 0.35 -0.33 -0.1 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 904.433 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 93 47 124 98 81 36 16 30 77 80 50 145 113 7 52 119 14 129 19 89 127 58 33 102 45 140 54 103 25 118 6 53 65 87 26 108 73 2 94 105 64 63 88 109 12 134 32 99 106 115 95 97 34 121 3 24 100 137 10 42 49 37 59 143 28 136 62 21 82 61 101 112 111 40 142 138 116 104 23 9 41 75 144 133 38 18 11 46 57 139 39 110 141 56 85 27 96 84 78 76 91 4 86 71 60 22 79 122 35 135 68 44 128 20 74 15 8 70 31 90 146 123 66 48 17 51 117 126 130 69 125 114 132 5 43 55 131 120 107 83 29 92 13 72 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 0.08 11 -0.14 12 -0.15 13 0.08 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.28 27 0.36 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.45 4 -0.53 5 -0.9 6 0.14 7 0.27 8 -0.14 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 11 16 17 18 19 20 rings 6 8 10 12 13 14 15 rings 22 0 0 0 0 0 0 0 1 3