55436024 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 8 8 8 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 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 8 8 8 9 9 10 11 11 13 13 14 14 15 15 17 17 17 18 19 19 20 21 21 22 22 24 24 24 25 26 27 27 28 28 29 29 30 12 16 23 10 16 33 12 14 35 23 24 44 26 29 9 10 13 11 12 15 16 31 19 32 18 21 20 34 18 22 23 36 20 37 38 25 39 25 40 26 41 42 43 27 28 45 30 46 30 47 48 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -2.9342 -4.5133 4.6364 -5.1242 -1.2085 3.5811 6.3648 -4.1832 -3.4256 -5.0249 -3.5404 -2.5071 -4.1099 -0.0701 -5.7732 -4.43 2.2916 1.1705 -4.8572 -5.6871 -0.1896 2.1721 3.5852 4.783 0.9315 5.2822 4.6273 5.1153 6.8103 6.2273 -2.9943 -3.4719 -5.7416 -6.423 -1.0333 1.2387 -4.7892 -6.2655 -1.1157 3.0322 4.5587 5.5539 0.8394 2.7044 3.7605 4.6299 7.6796 6.6248 -2.3883 2.3585 -2.0699 2.0865 -0.9319 -0.4135 0.9549 0.2599 -0.1389 1.3801 0.5552 -1.2837 -0.4179 -1.7734 1.8136 1.743 -2.0792 -1.2504 0.0137 1.127 -3.1255 -3.4313 -1.535 0.227 -3.9543 1.2762 2.4953 3.4459 1.904 3.1525 0.2846 -1.2907 2.8929 2.6815 0.0393 -0.1869 -0.5228 1.4584 -3.6013 -4.0951 0.6729 -0.536 -5.0074 -0.0382 2.7143 4.4135 1.6258 3.8782 1.0948 3.0033 -0.0112 0.803 0.4264 -1.2439 -0.0336 -0.4975 0.6988 -0.4085 1.8409 0.7655 -1.7215 0.3823 -1.5075 1.9423 -0.0253 0.0176 -2.8219 -2.7154 0.704 0.2965 -0.4062 -1.7276 0.6614 -0.7768 -0.7069 0.1827 0.8199 0.9643 2.7398 -1.8381 0.8357 -1.4322 0.1757 -0.1959 -3.7641 -3.5726 0.9947 0.2649 -2.7029 -1.8853 0.9109 -1.5894 -1.3212 0.267 1.4065 1.6645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034DE2F800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.182 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 15430042010967071075 11059845 2 13046761475925169791 11112241 14 18333726923259214765 11200772 71 17632568383822034293 12422481 6 17240479234764599812 13878862 14 18187915145982048566 14251764 30 10303815418902489118 14289278 72 14346074162372853296 14848178 96 18410294709498774074 14904385 31 17894911849820589220 14932701 244 18126565858653585023 14950920 106 14129064758725396868 15082195 135 18342165644595252191 15289351 153 18273212016045057992 15530120 55 17060620014296833004 15669420 48 16987710375892732998 16989378 47 11959732711655614856 16993427 108 13986383386349529049 1768 210 18341327881248586445 17913733 40 18259980466301911086 18470217 77 17168435977517578745 19246450 95 16879041149911878024 20691028 202 18339656542191976617 20715895 44 18411136966140445000 21033648 144 18334576832688672551 21033648 29 17240767238102259943 21223535 225 18129115437413908932 21599406 157 14908194053098241508 21859007 373 17604414212188716886 21968339 14 17489873752670423796 22122407 14 18048891693265268569 23528521 120 17749933494700500053 23559900 14 18263646156528906402 25269216 80 16630241494078005557 2748736 6 18411132572035720016 2838139 119 18131358518369597186 312425 54 13190337989450674012 312425 83 17202503111894230164 3459 39 18336817710785223680 376196 1 18335426785553613210 3862424 121 15265916965907930981 393628 179 17630315571119812776 437795 150 9437755412010562888 437795 96 18113333132833379317 474113 269 10665240259290113177 50009960 94 11670676439342728884 5104073 3 18187092762650402834 6371009 1 18045502177440427742 6697151 62 17610047976109458043 7970288 3 8862941650287940064 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.85 18.53 4.48 2.2 10.8 1.93 0.27 -19.79 3.45 5.15 -1.6 -4.74 -1.41 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.76 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.8 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 2 39 134 133 25 137 192 187 54 176 122 99 150 170 117 119 79 161 13 50 38 194 77 189 101 188 156 105 51 1 124 143 157 16 17 154 52 18 78 108 115 180 37 58 116 131 178 177 106 14 24 173 48 181 103 148 9 55 42 83 152 125 149 162 95 186 80 5 184 49 6 140 23 130 29 112 121 175 46 75 167 182 88 164 110 120 104 67 197 129 43 185 100 165 196 198 183 11 146 8 141 98 4 66 193 118 62 3 34 45 174 111 19 158 7 147 85 47 155 68 191 139 26 89 163 74 36 12 53 123 153 171 93 144 102 132 90 59 94 57 27 56 76 114 169 92 70 145 15 127 82 160 190 21 40 91 195 20 172 65 32 142 107 22 44 87 41 136 81 64 63 30 61 31 109 86 159 168 179 151 96 113 84 10 128 28 71 69 138 60 33 73 135 97 126 166 35 72 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.57 10 0.12 11 -0.14 12 0.62 13 -0.15 14 0.12 15 -0.15 16 0.62 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.44 25 -0.15 26 0.17 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 -0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.73 7 -0.62 8 0.03 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 6 14 17 18 21 22 25 rings 6 4 8 9 10 11 16 rings 6 7 26 27 28 29 30 rings 6 8 10 13 15 19 20 rings 30 0 0 0 0 0 0 0 1 8