71557701 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 19 20 21 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 32 32 32 15 22 27 11 15 39 9 27 41 18 20 43 19 21 44 22 53 54 10 15 33 13 34 35 12 22 36 14 37 38 16 20 17 21 18 23 19 24 25 26 40 42 28 45 29 46 30 47 31 48 32 30 49 31 50 51 52 55 56 57 2 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 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 9 5 10 15 33 1 1 11 4 12 22 36 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 -1.3178 -0.9251 1.02 -0.8638 0.6336 5.0514 -5.2082 -2.498 0.7743 1.8726 -2.1 -3.1668 3.2277 -3.8556 -0.5733 4.0999 -3.6023 5.2365 -4.464 3.8403 -4.8476 -1.7741 4.0313 -2.7199 6.3123 -4.4875 0.7693 5.0999 -2.7322 6.2218 -3.6033 0.5486 1.0139 1.9321 1.6133 -2.4557 -2.7287 -3.9379 -0.188 3.524 0.3903 -5.3293 5.714 -5.9177 3.1638 -2.0314 7.1861 -5.1649 5.0524 -2.052 7.0403 -3.5951 -3.1944 -2.3656 1.3544 0.5435 -0.4118 -0.2628 -4.2367 2.046 -1.743 1.3729 1.2102 0.5853 -4.8484 -0.0476 -0.6498 -2.4893 -1.9165 -0.0356 -0.7004 -0.6836 -0.3259 0.6567 0.4689 1.4426 0.9122 -0.7119 -3.926 -1.1913 1.2936 0.4415 2.8393 2.3017 -1.2293 2.6902 -0.4246 3.4491 3.7126 -0.2276 -1.7335 -0.5195 -2.4719 -1.6781 -2.6745 -2.001 1.4028 1.6996 -1.5253 1.8779 0.8728 -1.825 0.7185 1.0676 3.4311 -1.8947 3.187 -0.47 4.5326 -4.5779 -5.8438 3.9987 4.3943 3.7885 1.8007 -1.0864 -1.4006 0.0696 0.7948 1.4489 0.9586 0.472 0.5958 1.4798 0.1267 -0.8134 1.2265 -0.2431 0.9179 0.1403 -0.5883 0.3037 0.1798 2.0136 0.7101 -0.2543 -0.9696 -1.4832 -0.591 0.0973 -0.2258 -1.8728 -1.5763 -1.6844 -0.7973 0.2503 -0.459 1.3158 2.5394 1.1648 -1.7908 -1.0075 -0.6442 2.9236 1.7259 1.2345 1.8184 1.6184 -1.1309 -2.0957 -0.4453 0.7037 -2.7307 -2.263 -2.3984 -0.8848 1.159 0.3272 0.9318 -0.6046 0.7681 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443E24500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.0012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.232 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18272376331040745745 105312 117 18410853235351349246 10864689 126 18194111920185887948 11014199 57 17975973481795508371 13690498 29 18193001636800953406 14251757 5 18409736170318471198 14790565 3 18194683661720618697 14856354 85 17168156649486407107 15021287 119 16516793772628463496 15183329 4 17774726368159812306 15297060 5 18198343948735441464 15575132 122 18041836212980246909 15968369 153 17898023553346894056 18603816 31 17203886349658062542 19319366 153 17458897146191458227 19958102 18 18413383228855406783 20101258 96 18044383965789165947 21033648 29 18272072890773719313 21033650 10 18259990379413601226 22122407 14 15647047140810845295 23559900 14 17775001323776932426 350125 39 18335134294185748001 4015057 19 16917058988559923722 508706 21 18341045306591761623 5265222 85 18410301314937254188 5283173 99 18411981343345921028 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.03 13.31 4.63 1.64 13.45 3.33 0 -2.69 2.26 -6.23 0.99 1.57 -0.2 1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1340.394 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.9 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 70 91 104 80 18 22 76 137 106 130 40 61 74 24 124 127 14 112 72 64 63 39 4 156 98 16 135 43 154 41 114 53 107 51 151 86 145 47 160 52 142 9 19 67 102 20 168 163 10 105 143 93 60 83 59 128 62 54 159 140 2 99 109 21 144 45 82 103 92 110 44 149 134 32 96 36 108 37 125 136 77 75 95 73 5 129 88 35 150 42 78 17 26 66 13 100 68 87 131 117 148 23 28 118 15 49 89 121 146 166 31 120 71 69 85 90 158 12 138 141 115 161 65 50 123 147 113 126 7 164 30 58 55 8 152 167 46 116 139 84 155 81 11 6 38 111 29 33 132 57 162 27 157 165 48 101 94 153 34 25 79 3 133 97 56 122 119 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.57 10 0.18 11 0.36 12 0.18 13 -0.18 14 -0.18 15 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.3 21 -0.3 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.06 39 0.37 4 -0.73 40 0.15 41 0.37 42 0.15 43 0.27 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.37 54 0.37 6 0.03 7 0.03 8 -0.8 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 donor 5 6 13 16 18 20 rings 5 7 14 17 19 21 rings 6 16 18 23 25 28 30 rings 6 17 19 24 26 29 31 rings 32 2 2 0 0 0 0 0 1 12