22612560 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 17 16 8 8 8 8 8 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 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 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 17 17 18 18 19 19 19 21 21 22 24 24 25 25 25 26 26 27 28 29 29 30 31 31 33 33 33 34 34 34 32 20 27 16 23 50 23 28 33 30 34 11 12 15 16 19 20 20 24 14 16 13 17 14 18 35 23 36 37 21 38 22 39 25 40 41 22 42 43 26 27 44 45 46 28 29 47 31 30 48 32 32 49 51 52 53 54 55 56 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -5.9014 0.6549 4.1844 4.6039 4.4317 -1.0498 -5.5742 1.9691 2.4888 0.2121 2.1154 1.0484 0.5976 1.2793 2.6802 2.9953 0.5851 -0.3626 3.3898 1.1319 -0.3675 -0.8354 3.9788 -0.9611 4.1183 -2.1484 -0.9156 -2.1612 -3.2995 -4.4636 -3.3253 -4.4765 -0.8837 -5.739 1.1665 2.8788 2.0357 0.9437 -0.7365 2.8866 4.1456 -0.7484 -1.5767 4.8126 3.4296 4.697 -1.6958 -3.3029 -3.3264 5.4569 -1.6945 -0.8491 0.064 -6.7033 -4.9477 -5.7334 1.299 -3.8818 -0.7541 1.5014 2.3601 0.278 -1.0702 1.0716 -2.1573 -1.364 0.2531 2.0591 1.8557 0.7126 0.9205 -0.8741 3.1063 2.7394 -3.3212 -2.2998 3.97 3.7911 1.6792 -1.9292 -3.4906 -1.1465 -3.2823 -0.0675 -1.4758 -0.726 0.6822 0.353 -0.3326 -0.4593 0.2761 -0.1433 1.274 3.2577 2.6111 -4.2367 -3.1422 4.7936 4.4754 -4.3348 -3.6746 -2.594 -3.9358 -2.312 1.5235 1.9842 -0.0361 -1.4228 0.0127 -0.7742 -0.7871 0.6321 0.9516 0.1236 -1.5473 2.4308 0.3305 1.9841 -0.8695 -0.03 -0.7659 -0.2601 -1.1177 -0.2993 -1.6053 -2.109 1.2228 -1.1747 0.5052 -2.1367 -0.7938 -0.3396 -0.0431 -1.3435 1.2386 0.2005 0.5234 0.3893 0.4634 1.2731 -0.3261 -0.1577 1.4417 0.7262 3.2615 -2.1471 -3.0925 1.3842 2.033 1.5174 -3.1484 -1.1168 -1.5688 0.5553 -1.7478 0.4667 1.3531 0.7705 0.8293 -1.0228 2.1311 2.4719 3.9343 3.1745 3.6839 -2.5552 -2.8287 -2.0668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01590A5000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.9125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18266732678703497251 11370993 70 18199185281304288155 11578080 2 17841689838747521633 12156800 1 17537973906454507242 12422481 6 18116697543866726857 13140716 1 18408328774103370226 13636023 20 18195778896125197967 14068700 675 17844528807946285178 14725015 67 17971475096200276875 15238133 3 16805312318861872332 15420108 30 18058437863565535174 20511986 3 17774995791933212965 20642791 105 17836071652104970250 20691752 17 18410584971783432714 20764821 26 18265899047026342476 23419403 2 17629172971756760098 3380486 77 16805319989811191200 463206 1 18338246977048947743 508706 21 17822007567868422421 513532 50 18131362915957433062 5171179 24 18196924483972116830 57527358 35 16558765510946066921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 661.13 9.57 4.96 2.19 8.82 0.27 -0.68 -1.89 -0.11 -3.57 0.81 0.14 0.85 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1422.17 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 123 134 125 135 33 105 140 24 77 67 14 142 126 90 136 68 65 139 26 94 161 6 146 113 52 53 169 110 85 144 100 3 80 58 152 117 127 79 5 157 154 10 166 92 50 130 158 66 41 156 43 162 138 63 69 118 71 42 116 84 78 32 82 95 168 37 133 165 159 72 44 57 122 143 89 111 38 81 102 8 40 25 88 131 4 61 39 35 164 112 96 36 18 119 54 151 141 27 21 22 64 103 128 107 108 132 147 17 155 104 124 121 28 97 137 34 153 2 129 145 167 120 59 16 20 73 106 114 55 87 49 51 46 115 70 150 47 74 83 98 9 31 101 30 93 48 76 149 109 56 23 163 29 45 15 62 60 91 86 11 75 99 148 19 12 160 7 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.57 11 -0.24 12 -0.15 14 -0.15 15 0.32 16 0.71 17 -0.15 18 -0.15 19 0.3 2 -0.08 20 0.44 21 -0.15 22 -0.15 23 0.66 24 0.17 26 0.05 27 -0.11 28 0.08 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 0.18 33 0.28 34 0.28 35 0.15 38 0.15 39 0.15 4 -0.65 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.5 6 -0.36 7 -0.36 8 0.05 9 -0.42 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 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 4 5 23 anion 5 2 10 20 24 27 rings 5 8 11 12 13 14 rings 6 12 13 17 18 21 22 rings 6 26 28 29 30 31 32 rings 34 0 0 0 0 0 0 0 1 1