69381764 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 17 9 8 8 8 7 7 7 7 7 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 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 19 20 21 21 22 22 25 26 26 27 27 27 28 29 29 30 31 31 32 30 28 16 18 17 20 27 14 15 41 17 44 45 23 25 24 26 48 24 25 12 13 16 33 14 34 35 15 36 37 17 38 39 40 42 43 19 20 21 46 22 23 24 23 47 49 28 29 50 51 52 30 31 53 32 32 54 55 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 11 12 13 16 33 1 1 14 6 17 12 38 2 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 -7.0463 -4.6524 1.8895 7.008 3.0356 4.8351 5.715 -1.1861 -3.0257 -3.1513 3.3028 4.4641 3.4507 4.6627 3.6879 1.9443 5.9149 1.1295 -0.2315 1.705 -1.0154 0.9187 -0.4457 -2.3808 -2.4985 -4.1379 3.4232 -4.9434 -4.4367 -6.0477 -5.541 -6.3466 3.3678 4.3422 5.382 4.3008 2.565 3.8103 2.7918 3.8825 4.9485 1.7902 1.1416 4.8011 6.4901 -0.6641 1.3868 -2.7649 -3.0894 4.5114 2.9732 3.1333 -3.8171 -5.7719 -7.2034 -2.8563 -1.3136 -0.2093 -0.9484 2.2001 -2.4852 0.9499 3.7439 0.2158 2.3612 -2.1015 -1.1868 -3.4656 -1.1454 -3.3431 -1.4611 -0.3932 0.7721 0.5633 1.9734 1.5632 2.963 2.7807 1.4179 3.4819 -0.4686 2.8048 -1.2329 -0.3826 -1.9113 -1.061 -1.8253 -2.2449 -0.1743 -1.568 -3.9958 -4.0845 -0.6536 -2.9662 -4.3405 -2.4227 -1.3442 -2.099 1.3847 1.5611 -0.381 3.8972 -0.093 4.2617 2.9117 3.7977 2.1743 0.1942 -0.9969 -2.3489 -1.1689 -1.9558 -1.5534 1.142 -0.7519 1.2968 1.278 0.8196 -0.3192 0.6383 -1.1933 -0.7804 -0.5058 0.737 0.9994 -0.8974 1.0627 -0.9645 -0.765 -0.5656 -0.1636 0.0317 0.2436 0.0645 0.9858 0.196 -1.984 -0.6483 1.5558 -0.1326 2.0713 1.2271 -2.2802 -1.1797 -1.2518 -0.9555 -0.6919 1.2221 1.5057 1.4091 2.3086 0.1819 -1.2859 1.1998 1.5128 -1.0842 0.3384 -1.2519 1.4506 -1.9847 -2.0823 -2.8305 2.2371 3.1307 1.6434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422AE8400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.7053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18335139730970766607 11135609 12 18335143064081750769 11963148 33 18047473601731553139 12107183 9 18128559119396083385 12218070 45 17346307267482840079 12422481 6 17489032552601446151 13540713 5 18265355961202135708 13782708 43 17603589677284190051 14251764 75 9079115562236825599 14394314 77 18341612595205554027 14848178 5 17895197662239254314 14910700 183 17768239464062570240 15052358 14 7925630042513585936 15320291 9 17902792960090153651 15347590 135 17916582184812100128 15684389 69 18336265730452836144 17492 89 18339932502250915102 19301679 30 18338250335992734281 19315092 285 17632014268975108427 19319366 153 18049450527985730628 19377110 9 18273221918926124905 20567600 70 18335980947465434867 21703447 108 18412544340096096592 25222932 49 18333727992975525082 2747138 104 18413671318682834586 345986 75 17917447431774720417 3886686 26 17766003796356440752 392239 28 18272363175018120322 4144715 1 17625263014436117922 437795 139 16515689978206364619 444735 79 18341603824813828874 4461854 278 18201728370544517974 463206 1 18267586995033132127 50009960 94 17969482837461603610 5104073 3 18127414449674892618 6058803 2 18192737582132915972 6431902 208 18408321068905186787 9689198 14 14692568871140981786 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 610.63 16.96 4.73 1.66 8.16 1.62 -0.01 -16.5 -4.23 -1.02 -0.14 0.2 -0.36 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1314.85 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 85 66 129 168 148 128 182 167 111 163 79 97 159 10 166 202 195 98 134 29 154 211 177 91 138 113 108 201 140 110 115 194 51 191 95 204 107 158 65 203 96 145 190 205 144 126 14 118 78 41 200 24 137 73 156 76 164 117 133 212 47 121 93 61 83 75 169 171 67 180 124 206 142 74 38 162 193 42 131 112 35 86 127 207 57 103 185 64 55 199 25 151 122 155 4 18 192 48 175 50 141 44 82 53 135 187 213 209 84 178 125 11 160 119 90 22 198 132 70 106 147 27 69 210 5 109 89 183 46 58 77 120 174 3 101 60 146 114 139 143 184 99 94 62 20 188 12 100 208 72 149 176 157 153 92 19 37 123 116 170 8 136 63 54 173 71 59 189 26 33 34 196 15 181 150 87 40 52 36 28 130 32 152 88 17 172 21 102 80 165 197 6 56 49 13 39 104 16 161 2 31 23 43 30 9 105 7 179 68 186 45 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 -0.62 14 0.33 15 0.27 16 0.28 17 0.57 18 0.08 19 -0.15 2 -0.19 20 0.08 22 -0.15 23 0.31 24 0.41 25 0.47 26 0.1 27 0.28 28 0.19 29 -0.15 3 -0.36 30 0.18 31 -0.15 32 -0.15 4 -0.57 41 0.36 44 0.37 45 0.37 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.36 53 0.15 54 0.15 55 0.15 6 -0.9 7 -0.8 8 -0.62 9 -0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 9 donor 3 8 10 25 cation 3 9 10 24 cation 6 18 19 20 21 22 23 rings 6 26 28 29 30 31 32 rings 6 6 11 12 13 14 15 rings 6 8 10 21 23 24 25 rings 32 2 2 0 0 0 0 0 1 9