21896588 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 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 11 13 15 18 20 21 23 23 23 24 24 24 25 25 25 26 26 27 27 28 29 29 31 31 32 32 8 10 11 12 10 14 15 16 14 17 18 19 17 20 21 22 27 28 25 40 26 41 29 30 45 33 46 47 48 49 28 30 31 30 33 43 26 27 34 28 35 29 36 37 38 39 32 42 33 44 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 25 6 26 27 34 3 1 26 7 25 28 35 3 1 27 5 25 29 36 3 1 28 5 23 26 37 3 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 -2.8019 -3.7424 -2.1379 -1.524 1.0577 1.792 4.1734 -1.6532 4.8214 -3.8726 -3.5832 -2.3016 4.1324 -2.6713 -5.148 -3.4171 -1.2122 -3.4493 -1.4738 -0.0864 -1.7404 -2.6374 2.9458 4.477 1.8329 2.9836 0.6424 2.494 -0.6014 4.1287 2.2203 2.5651 3.7874 1.8943 3.1709 0.4061 2.8026 -0.4118 -0.9193 0.9968 4.0136 1.3316 5.3237 1.9778 -3.1922 -5.3532 -3.4035 -0.0312 -2.5892 2.5101 -0.2158 -2.403 -1.8273 1.3706 3.2155 2.7421 2.0133 0.5907 1.2989 3.6766 2.9194 -3.87 -0.8875 -0.8828 -0.3275 -2.3438 -3.2117 -2.9606 -1.921 -0.237 -2.5454 0.004 -1.6301 2.9188 2.0023 2.0731 1.3592 2.8903 -0.2748 -1.0321 -2.3192 -2.6957 3.8602 1.2768 1.3206 1.9374 3.5831 3.4649 3.7503 3.3931 -0.7667 -1.8538 -3.0991 4.5758 -1.7951 -4.1885 -1.7335 0.0865 0.8843 1.4619 0.301 -2.5173 0.3764 -2.603 -0.6655 -0.1413 1.8208 0.9139 0.0806 2.2392 0.8868 0.4589 1.0224 2.9222 -1.02 -0.1894 1.5252 -3.2517 -2.3272 -3.2207 0.5573 1.354 -1.2207 -0.8706 -0.8058 0.4175 -0.5065 1.2815 -0.0193 0.0585 0.7966 -0.6614 -1.6708 -1.5681 1.2967 0.3206 -1.3816 -2.7663 0.0387 -0.5798 1.8697 -0.4104 0.0507 1.3187 -0.266 -4.2129 -1.9568 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014E1D8C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -23.6485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12422481 6 18056476149488889130 12633257 1 18114742753953088674 12788726 201 18201156667394245981 13383668 90 14285030105765393258 15403338 16 17976267056117286407 19319366 153 17904218261939866293 20739085 24 18115023134424957176 23598288 3 18343584066065885405 238918 7 17621315736725492351 35225 105 17846787329568248817 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.91 9.05 5.26 2.66 2.31 0.44 -1.76 -1.97 5.29 0.11 -1.05 -1.64 -0.96 -2.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.729 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.9 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 24 143 28 94 76 78 5 56 103 149 126 128 15 55 87 67 9 61 53 30 115 42 25 84 97 125 104 96 135 159 101 10 36 54 63 121 152 60 106 144 45 29 19 158 147 6 58 70 17 77 105 11 46 129 130 74 64 26 38 23 111 13 108 68 33 34 62 145 20 109 43 151 8 50 66 72 131 79 51 91 134 100 127 59 155 85 141 116 156 137 18 117 12 120 3 37 119 16 41 57 112 110 88 136 114 138 65 47 83 80 99 69 44 146 31 122 7 148 2 48 49 98 35 22 71 133 14 102 132 95 39 150 32 160 157 4 81 52 140 82 21 40 123 154 93 73 27 90 89 92 139 118 153 142 124 75 113 86 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 1.51 10 -0.54 11 -0.77 12 -0.7 13 -0.57 14 -0.54 15 -0.77 16 -0.7 17 -0.54 18 -0.77 19 -0.7 2 1.51 20 -0.77 21 -0.77 22 -0.7 23 -0.47 24 -0.49 25 0.28 26 0.28 27 0.28 28 0.58 29 0.28 3 1.51 30 0.69 31 -0.04 32 -0.14 33 0.62 4 1.51 40 0.4 41 0.4 42 0.15 43 0.37 44 0.15 45 0.5 46 0.5 47 0.5 48 0.5 49 0.5 5 -0.56 6 -0.68 7 -0.68 8 -0.55 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 acceptor 1 16 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 24 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 4 4 20 21 22 anion 5 5 25 26 27 28 rings 6 23 24 30 31 32 33 rings 33 4 0 4 0 0 0 0 1 3