9548877 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 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 20 20 21 22 22 22 2 11 53 19 54 19 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 19 36 37 18 38 15 16 39 40 17 41 42 20 43 44 22 45 46 21 47 21 48 49 50 51 52 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 11 1 9 13 35 1 1 13 11 38 18 47 21 2 1 20 16 48 21 18 49 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 -4.7098 -5.6584 5.9485 6.1521 0.0333 1.4682 -0.9679 2.0558 -2.3915 3.5092 -3.4269 4.067 -3.1624 -1.1854 -0.056 -2.5525 1.3099 -2.99 5.4884 -2.5911 -2.7714 2.4312 -0.2723 0.0177 1.5056 2.1105 -0.9396 -0.6799 1.459 1.9858 -2.6783 -2.4244 4.1223 3.5724 -3.4216 4.05 3.4549 -3.1392 -0.9478 -1.2452 -0.2968 0.0201 -3.3055 -2.8346 1.2526 1.5619 -3.023 -2.4467 -2.7599 2.2213 2.5543 3.3777 -5.9372 6.8732 2.3351 1.418 -0.6647 0.7342 3.5868 3.1687 2.4324 2.0397 2.9026 1.7086 1.7745 0.6409 0.6682 -4.2582 -3.2218 -3.6425 -3.8288 -0.6131 0.2732 -2.9758 -1.675 -2.8031 4.3828 4.0179 2.8678 4.0537 1.9836 1.6564 1.1293 2.3234 3.7058 3.3531 2.6157 1.3635 1.3982 1.0127 -0.2639 0.9446 -5.0308 -4.7622 -2.4511 -2.7161 -4.4402 -2.9608 -4.3432 -4.5882 -0.8667 -3.644 -1.3839 -2.0337 -2.3149 -3.2866 0.9982 -0.9246 0.0738 -0.5307 1.2835 -0.5004 -0.353 -0.692 -0.425 0.1608 -0.1108 -0.1812 -0.2072 0.7591 0.777 -0.5714 -0.6045 -0.2512 -0.9347 0.4174 0.4159 1.0955 1.3726 -0.9936 -1.0429 0.6556 -1.7467 -0.6016 -1.4251 0.2912 0.0336 1.2182 -0.8022 0.8905 -0.1117 -1.2206 -1.2393 1.7897 0.6983 1.8291 0.1708 -1.5437 -1.3473 0.3651 -0.2544 -1.059 -1.9015 -0.185 -0.6369 1.9437 2.4216 -1.7431 -0.0228 -1.2543 0.3011 1.0844 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B44D00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.7243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18268412711961410127 11014199 57 17690839386596825970 12100795 323 18411698760040976658 12555020 224 18261382378499442125 13402501 40 18339081480240265268 1361 2 18340200779214890783 14117953 113 18341056336579500119 14647877 51 18053387596216220862 15003188 8 18413101741262637514 19930381 70 18049725118667480445 20531524 4 18196399007524100766 20621476 51 18124314071365338307 21344244 246 18339631253998875071 238918 7 18273214180112683894 3246872 21 17042608089893565396 373842 8 18336825278259792362 508706 21 18341900731244485446 532947 4 18266178332170839589 9543594 6 18196090178174844984 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 429.27 11.34 6.85 1.06 13.17 4.26 -0.19 -3.4 -2.44 -4.04 2.13 0.15 0.57 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 801.218 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 267.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 170 19 98 108 109 71 147 18 65 17 52 85 133 46 60 161 2 58 68 135 140 4 156 172 66 24 34 122 11 9 118 48 100 88 90 94 62 153 38 72 99 103 27 142 117 49 119 81 160 33 69 116 139 35 43 154 28 128 143 41 173 91 111 148 134 125 127 106 112 7 174 86 168 40 21 169 167 105 15 96 95 23 165 175 64 157 149 39 131 55 166 163 37 93 67 80 56 26 162 76 97 115 45 87 129 155 6 54 84 25 120 137 32 1 53 114 20 104 30 145 16 47 13 89 57 123 126 164 110 5 59 61 144 79 124 132 159 141 121 77 107 130 31 171 73 14 36 51 63 12 75 8 10 151 29 146 78 102 44 113 138 101 158 150 50 92 70 22 83 152 82 74 42 136 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.28 11 0.42 12 0.06 13 -0.29 16 0.14 18 -0.15 19 0.66 2 -0.4 20 -0.29 21 -0.15 3 -0.65 38 0.15 4 -0.57 47 0.15 48 0.15 49 0.15 53 0.4 54 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 5 14 15 16 17 20 hydrophobe 22 1 1 0 2 2 0 0 1 1