4455452 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 8 8 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 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 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 18 19 19 19 20 20 21 22 22 23 23 24 25 25 26 27 27 28 28 28 13 14 16 20 22 17 48 21 29 18 29 9 11 12 16 38 15 18 42 13 30 31 14 32 33 34 35 36 37 16 17 39 40 41 20 21 23 25 43 44 24 24 26 27 28 45 26 46 47 29 49 50 51 52 1 1 2 1 1 1 1 1 1 2 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 2 1 2 1 1 2 1 1 1 1 1 1 1 15 10 16 17 39 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 50 51 52 8.9844 3.5438 -1.8022 2.7542 -5.0317 0.5907 -6.5678 6.2151 5.1769 1.5358 6.9974 7.0772 8.1578 8.2358 2.8602 3.8727 2.9738 0.5094 -5.7336 -0.7646 -4.7431 -3.0805 -7.0942 -3.4257 -5.3656 -4.0489 -7.3399 -8.1815 -6.3058 7.391 6.3662 7.4741 6.5053 8.7788 7.8036 8.9142 7.8843 5.4019 3.0593 2.2174 3.954 1.3487 -1.026 -0.5668 -2.711 -6.0885 -3.7865 3.4962 -8.3336 -8.3349 -7.9351 -9.1403 -0.9982 -1.1491 1.5174 0.1071 -1.9314 2.5992 -3.5959 -0.4517 0.37 0.5217 0.1908 -0.7694 -0.7137 -1.6517 0.9836 -0.0662 1.2885 1.3764 0.3984 0.6193 -0.5524 1.1495 -0.0658 -0.1971 1.7495 2.1213 -1.3833 0.9317 -2.3986 1.1562 0.3787 0.1522 -1.2983 -0.211 -1.6538 -1.8392 -2.624 1.2885 1.9023 2.0203 1.693 -0.476 0.0708 -0.0815 -0.9869 2.5397 3.1756 -0.4975 -1.7617 1.5871 1.5461 0.4441 -0.5169 -0.4308 -0.9211 2.7498 -0.2586 -0.2991 0.0564 -0.1789 0.2162 0.1499 -1.2417 0.9657 -1.6466 0.5094 0.4971 0.0501 1.9872 -0.2207 -0.0422 -0.5295 -0.2929 -0.6355 0.2603 -0.5878 -0.0948 -0.3893 0.286 0.5342 0.0242 -0.896 -2.1182 1.4122 1.7372 -2.3949 -2.0868 1.3478 0.1432 0.5869 -0.0686 2.2897 2.2577 0.2028 0.3852 -1.3484 -0.7984 0.0906 -0.4244 2.5801 0.5061 -0.3298 1.4067 0.7435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0043FC1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18187366515074817828 10319926 262 18272085024868479281 11524674 6 17274820272623863031 11963148 33 18335974295173516674 12144603 126 17458908141877720429 125118 31 10375861988355759266 13150687 139 15574721262305235330 1361 4 18263642879742880058 13673619 4 18273211989447494512 13685833 64 18343582945464308824 13690498 29 17822003199449228821 14178184 131 18201716318671002775 14344974 204 18057321893507524159 14347424 109 11383833750133960244 14420673 8 18411699911819848465 14556957 393 15357702937884397639 14767858 380 16805040714205635528 15183329 4 17385441012555625258 15352257 5 18411136922352326598 18608769 82 18412824694175688943 20982279 24 17130729210139152662 21150785 3 16370727028121576236 21267235 1 18408887338699561693 21298829 104 10591769796150262523 21591340 7 12463562968085832581 21774942 28 8718559315014235494 21781051 124 18272377486276555358 23522609 53 17970090888529379508 246663 6 18413672396497975748 3178227 256 17346598582561076790 4107672 100 18040992882945437965 54039377 194 17822300111028478459 5470011 282 17167866370296387086 57634706 306 14418711328373084116 6058803 2 16156778408119105752 636775 72 9511468818803944599 636775 8 18341338825537335654 999808 66 18060419109944524798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.78 30.02 2.38 1.27 25.55 1.15 -0.63 16 1.85 -4.64 0.04 2.44 -0.2 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 28 171 82 60 169 154 187 179 62 43 72 162 191 41 94 91 33 116 63 134 57 38 173 25 14 186 97 115 55 93 156 130 217 208 215 67 50 80 211 168 214 129 144 131 178 198 232 137 37 197 125 44 202 36 92 85 119 109 188 42 194 201 146 212 117 112 61 218 34 203 209 45 207 46 105 31 127 210 226 9 69 102 39 74 52 195 136 143 126 157 27 87 121 159 78 221 225 56 110 133 122 177 220 108 35 184 54 166 233 53 96 200 19 59 140 192 2 89 100 5 181 151 222 161 152 15 199 86 13 230 47 75 183 141 73 32 132 165 123 99 66 190 6 65 164 145 231 76 83 138 158 79 107 185 174 103 70 24 20 193 160 10 227 170 163 153 172 120 48 206 8 12 216 88 205 113 139 180 58 150 90 22 64 142 7 135 176 81 111 149 104 223 21 196 114 84 213 98 40 101 148 11 26 68 147 124 118 128 219 23 224 155 71 17 18 175 51 30 182 228 189 3 16 167 4 106 29 49 204 77 229 95 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.56 10 -0.73 11 0.27 12 0.27 13 0.28 14 0.28 15 0.36 16 0.57 17 0.28 18 0.57 19 0.03 2 -0.57 20 0.34 21 0.08 22 0.08 23 -0.17 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.14 29 0.71 3 -0.36 38 0.37 4 -0.68 42 0.37 45 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.23 6 -0.57 7 -0.57 8 -0.55 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 9 donor 6 1 8 11 12 13 14 rings 6 19 21 22 24 25 26 rings 6 5 19 21 23 27 29 rings 29 1 0 1 0 0 0 0 1 4