69693021 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 16 8 8 8 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 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 16 16 17 17 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 9 13 18 23 15 45 15 9 14 7 8 9 30 10 31 32 15 33 34 11 12 16 35 17 36 14 19 20 18 37 18 38 21 39 22 40 22 41 42 24 43 44 25 26 27 46 28 47 29 48 29 49 50 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 7 8 9 30 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 4.1532 -3.2889 3.6734 5.2446 2.5342 3.0793 2.0035 2.9623 3.1687 0.5906 0.0382 -0.1608 3.711 2.8353 4.0841 -1.2656 -1.4646 -2.0171 4.1102 2.3431 3.6086 2.7365 -3.7912 -5.1855 -6.2761 -5.3909 -7.572 -6.6868 -7.7774 4.0407 2.212 2.075 2.9385 2.0261 0.6105 0.2563 -1.6293 -2.0453 4.7908 1.6611 3.905 2.3564 -3.8198 -3.1715 4.4122 -6.1292 -4.5497 -8.4211 -6.8469 -8.7863 0.5705 -0.9473 -2.1122 -1.9812 0.3968 -1.8212 -2.2844 -2.4974 -0.3053 -1.928 -0.7114 -2.815 2.0362 1.7418 -2.1695 -0.3819 -2.4857 -1.269 3.3517 2.8035 4.3838 4.1156 0.3124 0.4959 0.0546 1.1075 0.2249 1.2778 0.8365 -2.16 -1.8547 -3.3719 -3.5875 -2.1921 -0.0133 -3.7672 0.5779 -3.1806 3.5686 2.6051 5.4093 4.9312 0.3554 1.1365 -1.9017 -0.4257 1.4535 -0.1192 1.7534 0.9689 -1.5657 -0.12 3.0231 1.3908 0.4345 -0.6088 -1.6235 0.7717 -0.4752 -1.2223 -1.6228 -0.4514 -0.7725 0.2769 1.7317 -1.2528 -0.0812 -0.482 -1.0583 1.0666 -0.2616 0.7876 -0.5639 -0.0406 -0.7901 1.196 -0.3029 1.6832 0.9336 -1.0245 -2.6124 -1.7575 0.6602 1.2543 -2.228 -0.1347 -1.6026 0.5191 -1.8759 1.8886 -0.4659 1.3966 -1.6608 -0.186 3.6331 -1.7539 1.7908 -0.8862 2.6464 1.3131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04276E5D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.0654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18272072895822703111 10165383 225 18113909294770276580 10483366 6 18129123190193524956 10675989 125 18271249442559351616 1200032 147 18336837501731272864 12522641 24 17968093080559583499 12633257 1 18410002221936240270 12925494 130 18268432519580113973 13540713 5 18197199546220354910 13560911 43 18336548226788114913 13878862 14 18263342777313087781 13944108 23 18270413710452895340 14251764 75 18195251237296146373 14849402 71 18412268315390030484 14955137 171 18410003335456545322 15238133 3 18201717353894542858 15475509 35 16733260145162823930 21641784 216 15051464760910291539 21987483 16 18114747157323326075 22122407 14 18341626927189628593 23559900 14 18201728322819505070 249057 25 18058712690053769007 3411729 13 18337674217068131444 3552219 110 17896031050490793034 397830 11 18336563702599527427 5104073 3 18334016125109372659 513532 50 15841551855844661390 5252454 2 18190455146485378340 53794403 172 18341902925872280461 57359948 33 11527951123647024291 57527295 17 18122349249621492166 58260988 114 16815148288931221706 58260988 587 16588604079888183646 5951187 136 18059873777868292084 60111433 81 16844426375605563233 6371009 1 18271799078472078305 6703917 75 17319309992703430468 9849439 229 17984972945677051440 9896288 288 17686904225880388690 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.07 16.86 4.63 1.8 40.82 3.69 -0.88 8.12 -4.5 -8.84 -0.69 -1.61 -0.82 -2.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.349 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 145 151 92 143 186 111 159 37 11 115 5 15 44 130 70 154 164 174 184 182 94 38 77 36 170 51 192 138 103 105 8 172 13 187 152 144 40 183 81 69 48 47 176 190 64 175 148 31 49 110 28 76 171 179 124 102 60 173 3 123 17 27 132 135 157 14 74 117 125 191 12 4 41 194 104 23 67 160 45 71 80 98 73 22 118 30 109 156 29 178 61 56 100 131 57 161 142 18 10 101 169 134 55 35 189 113 177 129 163 165 121 116 141 54 62 180 87 24 155 114 166 63 50 140 150 65 181 158 96 68 88 33 193 149 42 82 19 147 20 43 122 85 78 153 26 97 52 139 84 83 86 137 58 146 89 2 95 133 136 188 185 128 39 46 91 162 66 106 75 126 99 21 127 108 32 168 16 107 7 90 79 9 167 119 59 93 6 25 53 112 72 120 34 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.08 10 -0.14 11 -0.15 12 -0.15 13 0.04 14 0.23 15 0.66 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.42 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.5 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 0.18 7 0.14 8 0.06 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 15 anion 5 1 5 9 13 14 rings 6 10 11 12 16 17 18 rings 6 13 14 19 20 21 22 rings 6 24 25 26 27 28 29 rings 29 1 0 1 0 0 0 0 1 2