57109 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 59 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 18 18 19 19 19 20 20 20 21 21 23 23 24 24 24 25 26 26 26 27 28 28 28 29 30 30 31 31 32 32 32 33 34 34 34 35 36 36 36 12 13 15 21 23 27 22 63 22 25 29 67 35 10 11 37 38 12 39 40 13 14 22 41 16 17 42 16 17 43 25 19 20 44 45 21 46 47 23 48 49 50 51 52 53 26 27 29 32 28 54 55 30 34 56 57 31 33 58 33 35 59 60 61 62 64 65 66 36 68 69 70 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 10 22 41 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 6.2833 1.9067 -2.838 9.5371 8.4146 0.4716 -6.8498 -8.3432 5.7172 6.8813 4.7112 7.3154 5.0489 3.4227 2.8161 4.0988 2.4794 -0.3154 0.665 -1.6689 2.0337 8.4516 -2.6635 -4.8426 1.1468 -4.3361 -4.0662 -3.5303 -6.0904 -4.5375 -6.5618 0.5466 -5.7853 -2.9905 -7.8618 -8.6667 5.2521 6.083 7.6987 6.5574 7.631 3.1801 4.4078 -0.4436 0.1023 0.7781 0.2491 -1.5471 -2.0686 2.6884 2.4492 -3.6127 -2.2897 -3.7015 -5.1528 -4.1524 -2.689 -3.9388 -0.5432 0.8813 0.8233 -6.118 10.2938 -2.3277 -3.8058 -2.4188 -6.2967 -8.3934 -8.4987 -9.7326 -0.4038 -1.3788 -1.163 0.6882 -1.2631 0.7469 0.6375 2.0327 2.4715 1.7991 1.4468 0.5806 0.0881 1.8498 -0.4436 -0.8547 0.9078 -2.5425 -3.3474 -3.2433 -2.6832 -0.1202 -2.4301 -0.2627 1.3583 -0.5803 -0.5703 0.578 0.3391 -0.2759 0.6335 2.6012 0.326 0.2355 1.2607 0.9815 3.2023 3.007 2.5163 1.4865 0.8422 2.9094 -1.895 -1.5443 -2.4061 -4.359 -3.4414 -4.2333 -3.3883 -3.2854 -2.6529 -2.9787 -2.2832 -1.4757 -0.8753 1.478 0.8303 -0.4994 2.502 2.702 3.4856 0.5574 0.2469 -0.6346 0.0132 1.0773 0.7298 1.701 -0.0404 1.0783 0.2783 -1.2192 0.5862 1.1092 1.4675 -2.0075 -1.323 0.3926 0.4485 1.1639 0.0066 0.3621 -0.0638 -0.3681 -0.824 -0.4642 -0.7801 0.2884 -0.5701 0.3886 -0.6573 1.0364 1.2049 -0.3914 -1.1571 -1.762 0.7258 -2.3627 -0.2292 2.0052 1.0502 -0.5116 2.1675 -3.7422 1.2441 2.5075 1.1199 -0.4359 1.2979 2.166 -0.6561 -0.3392 -0.5188 -0.1456 1.2933 -0.1637 -1.5808 0.8426 -0.6226 -1.2976 0.3586 1.2564 2.2245 -1.7233 -2.4322 -2.4353 -1.7054 2.884 -0.4952 0.5243 -1.0905 3.1755 1.5506 -3.6982 -4.4377 -4.1454 -2.1138 3.2831 2.8581 2.2794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000DF1500000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.3669 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.081 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11374522 81 17774731883942449174 12035758 1 17967255303991009455 12124843 1 12607136062886000369 12422481 6 17894915186529610054 12677640 9 17971755725296245338 13402501 40 18040152903564296487 14017581 57 18340767031529203615 14279260 333 15719379621577954800 14289278 72 15647063658954690619 14394314 77 18273220777304010505 150020 25 13254791348317857026 15183329 4 11169908386397955360 19302320 297 18334867142197092808 20511986 3 17632573843026406933 20587220 17 18129948850137272621 21033648 29 17894638032986630007 21298829 104 18343869900982800249 25269216 80 14490470834654391546 3178227 256 18333730217894814692 397638 26 18187365449706878506 4093350 32 17703799071817100575 5385378 56 18334297526475670139 54039377 194 14923946743198595197 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.91 27.24 2.93 2.3 10.88 1.97 1.29 -13.95 -17.26 0.95 -0.23 -4.27 -0.38 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1463.472 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 389.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 6 65 192 59 11 51 36 188 208 158 87 26 155 154 25 153 150 143 93 67 132 23 112 157 73 166 135 160 14 220 168 4 185 125 147 218 47 88 34 142 145 90 74 39 24 196 69 42 141 3 12 204 217 216 20 9 139 126 161 78 200 76 53 56 41 140 195 71 197 211 48 8 118 100 117 85 63 81 215 171 57 30 169 162 181 113 131 79 72 199 120 13 173 176 187 107 191 17 164 115 128 207 177 35 221 61 180 212 103 45 146 32 105 193 44 163 40 130 1 15 80 189 206 182 99 82 144 138 202 190 159 213 77 68 127 114 129 136 60 156 133 86 64 102 205 89 170 110 203 121 165 148 178 151 134 175 21 98 167 183 209 75 54 149 172 124 84 31 27 49 111 194 109 7 95 198 214 137 96 66 108 55 16 122 50 179 210 18 83 46 10 62 52 152 184 37 219 28 116 19 97 101 70 106 43 123 201 119 94 33 38 174 91 5 2 22 92 58 29 186 104 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 11 -0.14 12 0.34 13 0.08 14 -0.15 15 0.08 16 -0.15 17 0.09 2 -0.36 21 0.28 22 0.66 23 0.28 24 -0.14 25 0.42 26 0.14 27 0.08 29 0.08 3 -0.36 30 -0.15 31 0.09 32 0.06 33 -0.15 35 0.42 36 0.06 4 -0.65 42 0.15 43 0.15 5 -0.57 58 0.15 6 -0.57 62 0.15 63 0.5 67 0.45 7 -0.53 8 -0.57 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 3 4 5 22 anion 6 1 9 10 11 12 13 rings 6 11 13 14 15 16 17 rings 6 24 27 29 30 31 33 rings 36 1 0 1 0 0 0 0 1 18