46902992 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 58 59 60 61 62 16 8 8 8 8 7 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 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 1 1 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 27 27 27 28 28 29 30 30 31 31 32 32 33 34 35 35 36 2 3 6 13 15 29 36 12 16 14 15 18 10 23 27 10 20 33 34 15 17 37 14 38 39 40 41 19 42 43 44 45 46 20 47 48 21 22 23 24 49 25 50 51 26 52 26 53 28 29 54 55 30 31 32 33 56 34 57 35 58 59 60 36 61 62 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 12 6 15 17 37 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 51 52 53 54 55 56 57 58 59 60 61 62 0.7796 -0.4186 0.9797 3.6462 0.8861 0.9624 3.8534 3.4598 3.7533 3.2739 -7.7623 2.1503 2.1844 3.5188 3.2847 0.5486 1.7471 4.8556 -0.9149 4.2396 -1.3201 -1.8678 4.0618 -2.6782 -3.2259 -3.6312 3.0359 -5.0403 1.5501 -5.4979 -5.9421 0.682 -6.856 -7.2804 -0.5975 -0.42 2.4884 2.1549 2.0068 4.3071 3.5426 1.1601 0.7383 1.4432 2.5862 0.9102 5.4303 5.572 -0.5882 -1.565 4.2977 -2.9458 -3.9322 3.5705 3.3537 -4.8539 -5.6497 0.936 -7.2649 -8.0235 -1.5322 -1.0866 -2.846 -2.1995 -4.267 -1.5407 5.004 -2.4916 -1.7553 2.6479 1.0226 2.2569 0.3076 -3.074 -1.9856 -2.435 -2.0609 -1.1333 -3.5299 -0.7003 -0.8793 0.6531 0.186 -1.7089 1.6776 0.4216 -1.4732 -0.4081 3.9533 -0.1635 4.0493 1.1301 -1.2218 3.3541 1.3108 -0.9359 3.9177 4.9173 -3.9775 -2.2196 -0.914 -2.2223 -3.5161 -0.3804 -0.9996 -2.6979 -4.0308 -4.2351 -0.6779 -0.9242 0.8347 -2.536 1.7919 1.2447 -2.1268 4.1918 4.6756 2.0027 -2.2566 2.541 2.3008 -1.7265 3.6299 5.6193 -1.2683 -1.7702 -1.4848 2.1723 -0.3033 0.403 -0.1274 -0.2802 -1.6587 -1.5515 -0.4527 1.1016 -1.9626 -1.3852 1.1132 0.8515 2.5033 -0.2171 0.6219 -0.4354 -0.1823 1.213 0.4601 -0.3956 0.9997 0.1954 0.1581 -0.0256 0.4 -0.2512 -0.0134 1.2096 -0.4574 -0.2303 0.9894 0.0611 0.5849 -3.033 -1.8498 -2.1162 -1.2187 0.3411 1.9219 3.1462 2.9986 2.4553 0.717 -1.015 -0.6563 1.8497 1.5087 -1.0525 1.5043 1.0845 -0.6025 -0.2456 0.1277 1.8746 -0.6307 -0.2379 1.4483 -0.418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBAED000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17240490208892162342 10190206 1 17976580288625640212 10675989 125 18339646757819165416 12107698 1 18266462010307816350 12788726 201 18047761395026636283 1361 2 18271525407033927205 14117953 113 18271529779791053060 14725015 67 18409159992430527680 14931854 50 18337410304582336452 15264996 151 18115305562758262161 15328829 1 17416711140777487289 15351339 4 18408603651836111464 18681886 176 18342455915913067210 19026451 147 18411136896745767554 19315092 285 16952517001515486954 20764821 26 17978245858750198284 21344244 78 17971449837904213898 23559900 14 18269000773861195223 24771750 20 18191877927627924021 3298306 158 18266182927210807297 394071 54 18270975587191181923 5109719 28 18264777734766434825 513532 50 18060146448768284924 5265222 85 17614293589820201989 57527306 92 18335416864521362130 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 691.35 13.43 6.5 1.64 29.37 7.35 -0.15 -0.52 2.39 -6.5 -0.66 -1.69 -1.53 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1486.264 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.6 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 62 54 85 214 112 15 90 49 144 137 55 101 184 192 175 155 71 199 41 223 174 143 124 159 80 93 59 178 32 222 117 193 35 18 173 110 216 60 218 148 6 36 58 165 3 111 207 75 205 65 188 169 70 217 179 161 94 150 130 29 103 128 204 23 197 53 213 135 181 158 51 185 189 89 21 63 98 56 167 157 50 79 12 195 131 47 17 106 121 187 16 219 122 13 77 37 151 172 224 160 20 127 139 100 154 125 69 8 210 136 61 196 164 201 107 212 133 46 166 221 74 156 215 68 76 30 67 138 22 177 45 38 147 176 52 42 108 26 28 211 78 73 226 206 82 182 84 72 171 92 116 87 114 225 220 95 227 163 34 198 132 109 2 102 88 10 186 209 134 200 113 202 5 57 152 140 97 66 123 162 4 194 99 126 104 31 145 119 96 129 141 7 149 203 120 146 180 11 39 170 153 183 48 40 33 19 191 81 27 168 44 83 115 43 14 190 64 24 118 142 208 105 9 91 25 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 1.33 10 -0.42 11 -0.62 12 0.42 13 0.11 14 0.3 15 0.57 16 0.5 18 0.48 19 -0.14 2 -0.65 20 0.05 21 -0.15 22 -0.15 23 -0.3 24 -0.15 25 -0.15 27 0.44 29 -0.04 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.16 34 0.16 35 -0.15 36 -0.01 4 -0.57 49 0.15 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 7 -0.66 8 0.31 9 -0.23 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 10 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 5 29 32 35 36 rings 5 8 9 10 20 23 rings 6 11 28 30 31 33 34 rings 6 19 21 22 24 25 26 rings 7 1 6 7 12 13 14 15 rings 36 1 0 1 0 0 0 0 1 2