41384 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 56 57 58 16 8 8 8 7 7 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 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 5 6 7 10 14 23 23 17 18 23 26 8 11 12 9 27 28 10 13 14 29 30 31 32 33 34 15 35 16 16 36 37 19 38 39 20 40 41 21 42 43 22 44 45 24 46 47 25 48 49 50 51 52 53 54 55 56 57 58 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 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 1 1 1 1 1 1 1 1 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 56 57 58 -1.7898 1.9593 1.0193 1.496 -2.9684 -0.6803 2.7958 4.2731 4.0887 2.7624 2.5731 2.334 5.0298 2.3203 4.6044 3.2576 -2.5672 -4.2218 -3.6456 -4.0381 -3.2375 -5.3292 0.667 -4.3211 -5.165 -1.2167 4.8133 4.8132 2.829 1.5178 3.1747 2.9021 1.2695 2.4472 6.0724 5.3222 2.9507 -2.2714 -1.6662 -5.0687 -4.5186 -4.5917 -3.839 -3.7816 -3.2363 -3.0377 -2.3098 -5.6244 -6.1417 -4.5271 -5.2526 -4.0052 -4.3781 -4.906 -6.0983 -1.8709 -0.4101 -1.7778 -2.1404 1.2141 -1.4879 -1.7078 -1.0088 -2.0829 2.3814 1.9291 0.4695 0.1366 3.3602 3.0148 -0.507 -1.1717 -1.8366 -2.1669 0.3924 -1.0677 1.1695 -0.4359 2.6296 -0.5061 -1.7601 3.4185 0.1524 -2.3885 2.1307 2.3824 2.8957 3.6476 4.2669 3.922 3.2721 2.3146 -0.2539 -2.6237 -3.2087 0.8812 0.4382 -0.6343 -2.1188 1.1972 0.7032 0.6256 -0.934 3.0973 2.6807 -1.5525 -0.0088 2.9933 3.4204 4.4576 -0.3388 1.211 0.0859 -1.574 -2.4934 -3.3277 0.0805 -0.0603 -0.1548 2.1006 0.4379 1.3839 -0.3066 -0.3789 -0.5422 -0.3261 0.8473 -1.6251 -0.8149 -0.3715 -0.8745 -0.6533 0.6 -0.3202 1.353 -1.699 1.5518 -2.5154 1.1921 2.2694 -3.8759 2.7023 0.5526 -1.2155 1.8065 0.9169 0.7275 -1.8549 -1.5804 -2.4605 -0.9741 -1.0886 -0.7017 -0.3344 1.2273 0.2203 -0.4478 0.8049 2.3272 -1.6321 -2.2573 0.5805 2.1337 -2.655 -1.9726 3.2568 1.6944 2.4063 -4.4571 -3.7719 -4.4438 3.0274 3.4334 2.667 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000A1A800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.9753 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 14795006640683880283 10906281 52 18189357765868067430 11513181 2 16836571160095121229 12549972 3 15070592844270476755 14251764 38 18265628739238739488 14347329 18 16515962575580743438 14747282 140 16319242727386530889 14848178 96 18187367691922276316 15003188 100 18115013221255336535 20567600 299 18272664462826777600 21033648 144 18261113027513320622 21033648 29 17313097570836966055 21475661 188 17896309389038532390 21716022 299 13824510716122696229 21864079 5 18339371764358430899 22393880 68 18041546019014450343 23558518 356 18337408126569453065 3388396 114 18058161911505667445 469060 322 16444207459590182787 508180 173 16667930312925875815 508706 21 18113617854757613453 5895379 119 18271524213201882962 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.35 11.91 4.01 2.75 4.6 3.37 1.26 2.13 7.29 -0.66 -1.98 5.62 -0.23 -2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1024.554 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 92 114 38 133 168 105 182 54 74 214 119 60 222 138 56 166 86 34 187 193 42 160 185 28 132 204 190 68 108 196 225 45 162 122 129 103 128 223 48 183 188 179 93 77 141 144 26 177 210 73 120 19 208 20 53 62 66 59 78 69 140 112 106 127 25 55 143 153 139 36 218 121 207 151 213 87 134 115 14 84 169 199 176 174 27 131 123 161 216 76 79 17 58 43 113 184 49 142 75 221 149 130 137 97 135 31 63 170 201 33 145 157 89 72 41 10 67 2 180 96 217 21 65 178 181 159 107 30 13 11 64 147 83 100 18 50 212 146 15 12 192 39 47 198 173 8 5 71 91 150 4 158 57 117 1 205 195 7 52 186 172 165 175 61 152 109 194 110 156 40 90 16 206 94 124 95 81 80 51 82 220 44 202 154 219 98 104 215 101 167 155 70 209 9 6 189 191 32 35 85 118 24 126 88 224 99 37 136 163 111 125 164 22 148 23 200 29 102 116 171 197 203 46 211 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 0.03 10 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.27 18 0.27 2 -0.36 23 0.78 26 0.3 3 -0.23 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.56 6 -0.37 7 0.28 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 24 hydrophobe 1 25 hydrophobe 1 4 acceptor 3 7 11 12 hydrophobe 5 2 7 8 9 10 rings 6 9 10 13 14 15 16 rings 26 0 0 0 0 0 0 0 1 1