24980576 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 8 8 7 7 7 6 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 17 18 18 19 19 19 21 21 22 23 23 24 24 25 25 26 16 20 9 23 24 7 16 28 14 20 42 7 8 15 12 13 19 11 18 11 20 21 27 17 29 17 30 16 31 32 33 34 35 36 22 37 38 39 40 22 41 43 25 44 26 45 26 46 47 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 -1.8471 0.8743 5.8753 -3.456 0.1023 -5.8396 -4.633 -6.9877 4.7195 2.3395 3.505 -4.5745 -6.9292 -1.2116 -5.9073 -2.1875 -5.7226 4.7685 -8.2924 1.0729 2.3885 3.603 7.1211 5.9502 8.0046 7.2638 3.4189 -3.5515 -3.684 -7.8137 -1.5442 -1.1616 -5.6221 -5.2272 -6.8924 -5.6784 5.6764 -8.6164 -8.2223 -9.086 1.5011 0.3168 3.6393 7.3334 5.106 9.0662 7.6454 -1.0649 1.3484 0.3048 0.3401 -0.17 0.6682 0.0294 0.3466 -0.3701 -0.3684 0.3127 -0.9308 -0.6136 0.4098 1.6992 -0.2081 -1.2524 -1.7343 1.0152 0.3432 -1.7325 -2.4155 -0.2585 1.6388 0.7311 1.9315 1.3736 1.0454 -1.4713 -0.8765 0.2062 1.4912 1.2544 2.5277 2.1452 -2 -2.3259 0.8151 2.0949 0.6443 -2.308 -0.967 -3.4793 -1.3003 2.3124 0.6015 2.9035 -0.2669 -0.2082 -0.3344 0.7107 1.3651 0.2748 -0.0111 -0.4491 0.0134 0.4279 0.077 -1.0212 -1.4592 1.5271 1.3576 0.5422 -1.7453 0.3005 -0.1633 0.4969 0.715 0.6514 -0.4293 -0.6393 -0.7997 -0.9327 -0.1304 1.4362 -1.3063 -2.0332 2.5496 1.3645 2.3177 1.1301 1.508 -2.5321 0.2686 0.8634 -0.3319 -0.822 0.9614 1.9548 0.868 -0.2387 -0.6398 -0.9568 -1.2121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D2C6000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.7244 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13984668065977246150 10299344 5 18272369763350070927 10595046 47 18339643343356055385 10835480 77 18113622304628256858 11315181 36 17203610406946823003 11524674 6 14333121992923666245 11646440 116 16153429441259497732 11761917 142 14997103797024012607 12144603 126 18271814497531531521 12236239 1 18272932704365547482 12838862 33 18261950865177358804 13668630 136 16415479371891049141 13782708 43 13398639320650252896 14117953 113 18040444304774859396 14251764 18 18343017787997683863 14294032 229 16987456209067482905 15183329 4 18343862208527321081 15276724 80 18334290925179339365 15352257 5 15554454010913415708 15439362 3 18050005794944973508 1577012 14 18341610391734304667 16993438 75 18044101373963482618 1754911 235 18342462560612148276 18335252 114 18333449859725710660 18335252 98 18114189661645781835 18681886 176 17489581294386190722 195137 175 18272375248303357241 20157964 124 18040434378778598002 2026 5 14476140890908675772 20554085 129 15791728620604539000 21150785 3 18343302573866730469 21756936 100 14418132946290893057 220451 1 18059856143180720131 23081809 10 18342454811910722139 23516275 137 17986976088618435431 23522609 53 18129682810556086569 23559900 14 18337387265765778905 23576562 1 18128532863258981709 246663 6 13398636056675581020 255183 451 18053951654799108830 3004659 81 17703785937985950441 33532 11 12175626161580883292 335352 9 17846491518945537929 4073 2 18041002855780345563 4325135 7 18410293606056188940 504579 68 18201720656281229876 5385378 56 13551458251414584864 57634706 306 18042403715899766300 58902169 19 18340767134945737124 6328613 192 18411139155608239287 636775 72 15357965739107949511 9953998 17 14996288020591308425 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 26.5 1.78 1.27 4.19 0.3 -0.06 -8.07 -9.61 -1.92 0.03 1.38 0.04 -2.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100.815 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 40 31 185 162 143 43 37 229 96 91 182 94 5 144 85 55 221 152 219 82 97 175 199 76 36 230 205 38 49 237 3 130 141 168 90 79 201 190 51 66 114 84 64 254 247 120 163 71 240 200 154 67 158 115 222 149 147 136 191 209 68 193 42 52 26 206 124 220 213 88 16 9 242 134 72 202 218 121 18 63 39 146 171 236 233 48 178 20 104 203 153 110 180 28 6 227 125 176 131 204 128 23 29 212 172 107 59 150 60 246 238 47 46 126 87 127 12 165 103 241 106 111 252 135 2 13 93 61 223 15 232 86 132 197 166 11 118 56 231 243 217 105 215 8 57 117 177 248 244 228 169 50 116 137 235 7 245 21 27 210 1 102 65 62 33 151 207 160 196 81 155 142 187 45 239 183 41 253 157 73 140 44 249 69 148 32 25 208 170 108 99 186 98 225 92 95 19 22 188 181 129 184 83 34 53 174 161 138 250 100 17 119 54 122 30 164 159 192 156 234 78 198 14 179 35 70 123 214 194 226 173 167 139 24 58 112 211 133 74 10 189 75 101 145 80 224 113 89 251 109 77 195 216 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 0.36 15 0.14 16 0.57 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 -0.3 24 -0.3 25 -0.15 26 -0.15 27 0.15 28 0.37 29 0.15 3 0.33 30 0.15 36 0.15 37 0.15 4 -0.55 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.14 7 0.12 8 -0.14 9 -0.02 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 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 4 donor 1 5 donor 5 3 23 24 25 26 rings 6 6 7 8 12 13 17 rings 6 9 10 11 18 21 22 rings 26 0 0 0 0 0 0 0 1 4