232 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 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 22 11 9 20 21 10 12 12 23 24 12 25 26 8 9 13 14 10 15 16 11 17 18 19 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 3 7 11 17 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 -2.3026 -3.4436 -2.8917 1.9643 3.9181 4.1368 -0.7698 -0.1713 -2.2988 1.3448 -2.7459 3.2599 -0.3371 -0.4987 -0.5945 -0.4187 -2.7019 1.6008 1.6948 -3.9081 -2.6213 -2.6024 3.4064 4.9305 5.1395 3.8207 -1.9535 -0.5315 1.6021 -0.2357 -1.4168 0.7627 0.493 0.8748 0.356 1.0326 -0.7208 -0.2629 -0.4536 1.2541 1.8211 0.1089 0.1202 1.8204 1.3401 1.542 2.3685 -2.6478 -2.2611 -1.4588 0.6251 1.6857 -0.204 1.1465 -0.3339 0.0497 -0.3497 0.2805 -0.8696 0.492 -0.8131 0.4373 0.1586 0.0056 -1.2146 -1.6124 0.8473 1.2369 -1.8039 -0.2817 1.4302 -0.3877 -0.9492 0.4208 -0.5822 -0.3906 0.2127 0.5561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000E800000011 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.4325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12162725 195 9367351439676900594 124424 183 17845929645768177277 12932764 1 17240472577217501004 13296908 3 18411978049000373580 14325111 11 18409444778510252228 14577589 140 18408322164295491687 17834074 16 18408322176974834030 18186145 218 17822006476435071116 190213 19 18113616781115691180 20201158 50 18342454824669094654 20279233 1 18341885290657058284 20281407 28 18413106173557857224 20645464 45 18131077017538680503 20645477 70 17988071180765860582 21293036 1 13984663676183150257 22485316 2 18411696591097991602 23402539 116 16370714921130949868 449060 23 18041275577539281571 528716 315 17022904549191671731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 215.29 7.45 1.49 0.86 5.19 0.34 -0.02 1.58 -0.42 -0.48 0.06 -0.48 -0.04 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 408.396 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 130.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 17 116 56 122 15 99 30 127 159 18 136 20 88 137 89 138 144 62 112 81 147 31 120 97 93 82 106 140 135 7 59 113 21 155 36 134 132 110 107 25 121 14 156 148 69 109 123 60 102 63 92 9 151 49 100 101 38 47 139 146 26 130 73 1 94 150 22 78 133 161 61 124 129 5 77 131 103 158 46 117 19 154 52 149 160 104 118 128 65 75 39 71 126 72 85 108 35 96 54 50 115 83 48 37 143 76 13 152 34 68 111 3 114 119 145 42 153 142 28 105 84 43 90 10 2 4 41 23 141 157 40 11 67 12 86 8 57 16 87 27 66 64 91 32 24 29 95 53 98 58 44 6 125 45 33 79 55 70 74 51 80 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.25 11 0.66 12 0.55 2 -0.57 20 0.36 21 0.36 22 0.5 23 0.4 24 0.4 25 0.4 26 0.4 3 -0.99 4 -0.7 5 -0.85 6 -0.85 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 5 donor 1 6 donor 3 1 2 11 anion 4 4 5 6 12 cation 12 1 0 1 0 0 0 0 1 2