25320774 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 10 28 29 9 30 31 11 32 33 12 34 13 35 36 14 37 38 39 40 15 41 42 16 43 17 44 20 45 46 19 21 47 48 22 49 50 21 51 52 23 53 54 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 6 5 24 2 1 5 1 7 4 25 2 1 10 7 34 12 14 37 1 1 15 14 43 16 17 44 1 1 20 17 51 21 18 52 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 0.4739 -4.638 -4.0116 1.0996 0.8856 2.4294 -0.2414 3.3628 4.7487 0.1306 5.6358 0.0203 6.9823 -0.4894 0.5473 0.3677 -0.8915 -2.1025 -3.5766 -0.6303 -1.1695 -4.5621 -4.3712 0.4845 1.7265 2.9203 2.2946 -1.1276 -0.5658 2.8972 3.4608 5.2239 4.6449 0.5127 5.7573 5.1474 0.3073 7.6001 6.8973 7.5128 -1.3511 -0.8482 1.4986 1.1736 -1.2463 -1.7084 -1.9613 -1.8344 -3.7235 -3.8279 0.0254 -0.9404 -5.5916 -4.4341 -4.5058 -1.8149 -1.6449 -0.2033 -0.927 -2.3786 -0.428 -2.8163 -0.1316 0.3423 -2.9603 0.6633 -1.9731 1.1658 -0.5993 0.452 1.7578 2.3319 1.4438 1.8319 3.0075 2.6125 0.6771 -0.4087 -0.1661 -3.0592 -1.1538 0.4877 -2.1868 -3.8068 0.6324 -1.0339 -0.4324 1.2347 -3.9247 -0.2345 1.4185 -2.1753 1.3874 2.0841 0.4224 -0.4207 -0.5163 0.1481 2.4478 3.1044 1.6096 1.0226 0.6339 2.2831 2.6095 3.875 3.1734 1.0407 0.2464 -2.3426 2.1764 0.6481 -0.9933 1.2412 0.9244 1.6622 0.0382 0.4697 0.909 -1.4099 -0.2939 -2.3114 0.1269 -1.9866 -2.2561 -2.0056 -1.4246 1.1829 1.0142 -0.1105 1.0525 1.1876 0.1588 0.79 0.9314 2.323 2.2503 0.1752 0.3844 -0.1645 -0.1469 1.523 1.5383 -1.7339 -0.9114 -0.921 -3.3405 -0.7493 0.7171 0.7309 -2.6426 -0.9657 -2.6876 -2.244 -2.12 -1.3865 2.187 0.5054 0.0244 1.7471 -0.1108 1.9546 1.1043 2.1874 -0.0286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01825D4600000020 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.0968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 18343587343289338932 11244481 83 16841921465121397757 11578080 2 17680144075873409013 12400796 359 18339080393777108743 14840074 17 18113903757777073052 18336668 15 17531532104251021907 20465049 17 9943517519275864653 20600515 1 14563106770642003864 23419403 2 14707211079739818126 2818148 4 15696853866318384453 3027735 51 10591780770124370380 3797600 57 18339634534573375216 445580 13 18261104137168504997 469060 322 16733253660273408954 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 10.07 3.52 2.32 11.68 0.66 0.96 -4.24 -3.6 -1.39 0.46 -0.12 0.44 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 871.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 32 35 146 95 186 138 177 76 112 172 193 81 108 87 4 139 77 39 74 142 46 185 3 161 105 45 151 96 134 163 38 126 129 79 55 149 178 10 132 23 93 47 102 100 174 155 51 136 85 116 2 189 86 111 121 118 107 188 63 78 14 104 182 53 7 165 17 31 90 99 1 115 143 58 60 187 114 13 62 162 9 113 5 133 12 167 120 8 190 144 150 141 22 94 157 44 166 83 171 164 92 125 48 124 183 84 156 16 127 52 109 54 72 91 110 80 158 173 42 27 70 82 180 175 34 168 130 101 192 145 154 140 131 24 11 160 73 40 25 19 148 43 137 67 147 33 103 89 159 36 66 65 49 97 6 128 176 18 117 64 106 170 135 122 30 50 29 88 26 59 69 28 61 68 169 71 57 123 119 181 37 75 191 184 56 152 153 20 41 15 179 21 98 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe 23 2 2 0 3 3 0 0 1 1