13263 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 16 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 13 15 7 10 17 11 12 26 10 11 10 13 11 13 8 9 16 18 19 20 21 22 23 14 24 25 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.1263 1.8663 -2.8057 -0.4723 0.884 -1.5062 3.207 4.1514 3.6348 0.7257 -1.5328 -4.0218 -0.2644 -5.2128 1.473 3.2416 1.7366 5.1723 4.1744 3.8354 2.9884 4.6593 3.5995 -4.0438 -4.1062 -2.8223 -5.2361 -5.1759 -6.1469 1.6393 2.2872 1.4789 -3.1523 1.4316 1.0498 1.2726 -0.6905 -0.8859 0.8987 2.0063 0.3122 0.6484 0.4498 0.2988 -1.3861 1.2296 -3.483 0.1139 2.4248 1.6268 2.8299 2.4219 -0.5164 -0.0713 1.0669 -0.4195 -0.2636 2.0578 1.9501 1.7951 0.6595 -4.5631 -3.0241 -3.1002 0.4295 0.0524 -0.1074 -0.03 0.2251 0.1435 0.1644 0.6123 -1.1746 0.0835 0.0077 -0.0835 0.2464 -0.2061 -0.3632 0.9306 -0.1036 0.7265 -0.1105 1.5756 -1.4813 -1.1194 -1.9686 -0.9113 0.8537 -0.2117 0.6185 -1.1433 -0.1878 -0.394 0.2042 -1.3875 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000033CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.9783 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.563 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18410579504474713255 12500047 106 18268427026622923624 12532896 13 18339357577891788014 12592029 89 18408887304329027315 12644460 14 18263369088182372971 12730499 353 18409739439337177139 13380535 76 18335420179455321483 13544592 145 18342469153286402412 13955234 65 18338799983921009747 14123255 52 18410288129556323753 14251717 144 18266458715629881479 18186145 218 18342461438987445036 193761 8 17833550098227207176 204376 136 18409167744445511561 20510252 161 18199475548005317872 20645476 183 17896613949601641350 20645477 56 18337109093888132048 20645477 70 18264200315147508823 20671657 1 18268993089947690411 20711985 365 17904764727850470730 20871998 184 17909557494999701798 212916 134 18199165434535025720 21499 59 18409158927019869893 21524375 3 18260261971116545649 23402539 116 18270953647897262821 23402655 69 18341039724046828301 23419403 2 17466556305393584283 23526113 38 17846503664210763464 23557571 272 17982180216729458676 23558518 356 17612305660022349088 23559900 14 18342464794311685516 2748010 2 18336846263142777298 3060560 45 18409164402723474804 3071541 12 18195529177498116587 3071541 250 17980205179675089406 3071541 37 18335143033779186911 3250762 1 17611452043825332661 366044 4 18408601491625160489 42630746 31 18340483361934707887 474229 33 18264207083831519947 4990 188 18060704978820712573 633830 44 18272932721756712301 7364860 26 18267864978021914067 81228 2 17686892126340188123 81539 233 18187925045538676415 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 287.64 7.77 3.28 0.76 5.51 4.28 -0.09 -6.87 -0.77 -1.78 0.22 -0.48 0.02 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 552.787 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 177.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 159 127 166 102 144 90 115 99 44 131 30 88 70 176 98 143 164 86 119 140 156 26 72 28 55 170 67 62 89 150 14 92 124 100 147 57 52 149 151 18 109 84 29 125 135 126 81 148 167 82 173 5 64 116 174 80 20 153 142 35 154 129 141 87 165 48 94 53 91 66 111 27 162 108 96 10 137 121 83 104 60 41 152 163 93 50 37 95 101 103 145 6 65 161 172 36 33 112 69 16 76 118 73 133 51 97 113 38 63 120 146 107 71 158 123 3 45 13 130 74 24 132 79 128 42 4 105 59 160 54 61 134 114 169 157 68 25 58 106 117 136 17 43 85 11 138 31 78 47 122 46 34 110 77 139 75 32 39 56 168 21 171 175 49 40 2 15 7 19 12 155 23 9 22 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.33 10 0.72 11 0.72 12 0.37 13 0.72 15 0.23 17 0.4 2 -0.87 26 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 donor 1 3 donor 3 7 8 9 hydrophobe 4 2 4 5 10 cation 4 3 4 6 11 cation 6 4 5 6 10 11 13 rings 15 0 0 0 0 0 0 0 1 9