46891217 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 9 9 9 8 8 7 7 7 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 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 19 20 20 21 22 22 23 23 24 24 25 26 26 26 14 21 26 11 12 14 14 17 36 18 19 10 11 13 27 12 28 29 30 31 32 33 15 16 18 34 19 35 20 37 38 39 40 21 22 23 24 41 25 42 25 43 44 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 10 11 13 27 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 1.3856 1.8184 3.0875 0.1331 3.2223 -1.2598 1.0641 -4.3792 -3.5838 -3.0493 -2.4944 -1.5385 -3.8641 -0.0091 -5.1146 -2.8709 2.4364 -5.3195 -3.1762 2.9997 3.3666 3.1549 3.8888 3.6771 4.0441 2.3806 -4.5242 -3.4576 -3.2859 -2.3968 -2.6683 -0.9987 -1.2064 -5.911 -1.8763 0.9011 3.0198 2.4951 -6.277 -2.4362 2.8728 4.1864 3.7981 4.4522 1.9131 1.6891 2.987 -2.8959 0.7185 -1.7475 -1.6462 2.3726 -1.2516 -0.951 -2.1725 -0.8745 0.0242 -2.1521 0.6276 0.5938 -1.9531 1.7899 1.7577 -0.9915 0.3004 -1.4031 1.181 -0.5225 0.7695 1.837 -1.8147 -0.0448 -1.7954 -2.1644 -3.2089 -1.2124 0.1373 0.2115 0.1779 -1.0008 -1.9188 -2.9842 2.2996 2.2425 -2.406 2.1878 -0.8428 1.4545 -0.5991 -2.7295 -1.5127 0.7717 -1.2545 -0.6636 -0.9274 1.6241 -0.5772 -1.9856 -0.014 -1.8004 0.1979 -0.2026 0.1212 0.9871 -0.5956 0.8468 1.6742 0.4106 0.0342 1.7342 0.9816 2.6817 2.3055 -1.5084 -0.6332 -2.4436 -2.6459 1.0761 -0.3283 -2.6899 -1.545 -0.4861 1.0864 -1.6918 -1.5228 -0.2274 0.8203 2.3024 2.0433 0.7021 3.7124 3.0429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB80D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.9917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17203603796317330523 10670039 82 18272657865366536356 12173636 292 18059850692909972031 12422481 6 18119230788576345152 12633257 1 17603583040794437059 12670546 177 14979662334625538479 12788726 201 17904765827399937739 13583140 156 16443333287083503447 13617811 41 18272363145550215441 13965767 371 18339064996282643914 14251757 17 16487260962819749201 14468879 13 17346881169549643671 14950920 106 17313109648554112305 20739085 24 18261670377267308786 21503847 285 18337680719575134750 21864079 5 18339934817069320015 22749437 52 18412539937843704171 235170 7 15267057086129333127 23557571 272 16629677495746700231 23559900 14 17774451490078691286 341906 21 17988924491714444849 3472631 163 17346587587081016577 38570 142 17751665336286603876 4409770 3 15671270120668779263 445580 8 18409450245819322217 474 4 18335708225863980575 513202 73 17463672205591539042 5895379 119 18200882871782065588 5951187 136 16197910029875390337 59682541 52 11743276126867152905 6328613 192 18412829110298478232 7064713 232 18271522001162038169 86090 222 15739097906149013469 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.56 10.7 3.02 2.34 6.04 0.04 0.61 5.91 -3.67 1.07 0.05 -2.63 1.01 -2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1043.101 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.2 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 84 104 47 95 154 71 135 88 108 132 165 148 38 168 177 186 178 37 93 48 125 109 65 131 181 113 112 136 195 9 92 190 174 61 151 20 55 123 156 30 74 150 42 78 118 200 29 36 133 126 179 56 18 187 98 164 175 141 115 27 147 193 58 138 57 163 82 40 51 28 73 137 89 122 90 116 159 69 127 106 185 83 54 81 128 139 198 145 68 77 111 124 31 15 172 53 46 49 94 114 35 202 188 14 161 62 66 191 169 50 86 6 2 13 121 176 44 75 160 194 140 32 183 70 63 10 102 153 17 184 189 152 25 157 76 170 11 101 59 97 120 117 33 22 143 173 167 16 155 80 107 199 87 100 129 119 91 64 26 67 149 96 171 4 142 110 8 72 144 52 197 105 21 182 130 3 158 60 12 180 45 134 146 196 19 7 192 103 23 85 99 162 43 166 24 34 41 201 39 79 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.34 11 0.3 12 0.3 13 -0.14 14 0.69 15 -0.15 16 -0.15 17 0.44 18 0.16 19 0.16 2 -0.34 20 -0.14 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 1.3 3 -0.34 34 0.15 35 0.15 36 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.66 7 -0.73 8 -0.62 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 6 9 10 11 12 rings 6 20 21 22 23 24 25 rings 6 8 13 15 16 18 19 rings 26 1 0 1 0 0 0 0 1 2