69287017 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 63 64 65 66 67 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 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 30 31 31 32 32 33 34 34 34 20 24 29 34 9 10 16 14 15 19 17 18 21 19 30 23 30 35 11 36 37 12 38 39 13 42 43 13 40 41 44 45 17 46 47 18 48 49 20 50 51 52 55 53 54 22 56 57 26 27 23 25 28 28 29 29 58 31 59 32 60 61 62 33 63 33 64 35 65 66 67 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 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 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 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 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 63 64 65 66 67 -5.0718 -3.1998 -5.6142 1.2861 3.3918 0.7229 -1.5789 9.8199 -5.0671 -6.2056 -3.994 -5.17 -4.5307 2.3336 1.6527 -6.604 2.9579 2.2939 0.3007 -5.9224 4.7121 -1.035 -1.9662 -3.7349 -1.4515 5.1021 5.6464 -3.3128 -2.8035 -0.2556 6.4266 6.9709 7.361 -2.1781 8.7178 -5.8622 -4.5934 -6.5791 -7.0592 -5.6451 -4.391 -3.1317 -3.635 -3.7214 -5.2763 3.0976 1.9069 0.7679 2.3494 -7.1537 -7.3425 3.7371 1.5447 2.5635 2.1863 -6.6851 -5.4075 -0.6923 4.4307 5.3961 -4.0499 0.0499 6.7185 7.6871 -2.6733 -1.4927 -1.6548 1.1805 -0.6453 -1.385 1.116 -0.5912 3.0627 3.7499 -1.1781 -1.5405 -2.6414 -2.6297 -3.7667 -3.9562 1.6056 -0.0094 -0.3087 0.4376 -1.1416 2.0014 1.0492 -0.7105 1.7482 2.679 1.3519 0.6323 -1.807 0.2647 2.4592 0.4372 3.8836 -1.9282 0.1434 -0.9529 -1.5328 -1.0771 -1.7852 -0.6163 -2.5107 -2.9353 -4.7015 -3.5369 -2.319 -2.7581 -4.692 -4.3528 2.1383 2.3131 -0.4036 0.3484 -0.3529 -0.4061 0.7714 -1.5612 -1.9564 -0.0036 1.8328 1.212 -0.0525 -2.617 1.1516 3.1755 4.7482 -2.7933 0.9144 -2.3352 -1.0392 -2.0058 0.8177 1.7715 -0.2893 0.1909 0.9217 -0.9753 -1.1672 -1.1189 -1.6444 0.1922 -1.6848 0.2116 -1.1593 1.1012 -0.6877 -0.2574 1.8674 0.1224 -0.2627 -0.3137 0.5019 0.0365 -0.4523 0.5687 0.7831 -0.2673 0.8507 -0.1728 1.0474 -1.3899 -0.6875 0.4304 -0.3388 2.2234 -0.7692 -2.3612 -1.9899 1.2152 -0.4327 0.53 0.9493 -1.0813 -2.7122 -1.0986 -1.8593 0.5223 1.8224 -1.2022 -1.4562 0.6922 -1.0626 2.5591 0.8069 -0.552 2.5138 -0.236 -1.2671 1.1422 -0.5295 1.4224 -0.5333 -1.9665 -1.2783 0.7049 2.7804 2.9208 1.3853 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04213C6900000023 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.6028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.079 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18341035406665296155 10815517 723 18201430436983700998 11062273 19 17972602357407050372 11135609 99 18202283636388846422 11297010 23 15807465577908112540 11497681 19 18341332288512993988 11621639 183 15194186854140717163 117089 54 18048597316275917971 11756154 67 18411139147266309183 11963148 33 18335976476932364394 12422481 6 17703502294172334735 12522641 126 18189904291661704540 13383668 251 18200578303378459608 13690498 29 18408599232483172236 13782708 43 18272926133519161658 14068700 675 18411138069171865645 14114206 34 17240476996891894449 14117953 113 18411695475039569519 15183329 4 15791725321510459987 15347590 135 11527656536699765877 15352257 5 18060419093287252062 15361156 5 18261120676845014064 15392192 29 18261688025245516275 15728490 51 18341609356615596136 16989713 51 18409726244833699452 17492 89 18121499322468942583 17686467 74 18410290354971823528 18608769 82 18341327821883694892 208703 8 18264485255999836147 21424621 283 9439407942998922276 21781051 124 17418102023076177502 23559900 14 18260547878811482961 249057 3 18409161113860012421 2747138 104 17632854205949239656 2838139 119 10953749910297540688 335352 9 18041277674317441021 4017518 198 18059851719844603263 4339292 15 18411694371365251802 44802255 64 13984664754478425107 4625314 4 18413105048567063180 49967989 163 18113906008419629714 504579 68 17676490541016420622 5081480 168 16009025133719038965 54039377 194 18336551603471107875 5969126 39 18335419054379527348 6691757 9 17917438575995384793 999808 66 17704352169553050182 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 678.66 22.07 4.35 1.51 39.49 0.37 0.29 -18.85 -4.83 -6.85 -2.06 -0.53 -0.2 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1462.199 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 35 209 29 12 187 137 111 53 144 122 196 164 211 127 118 208 102 185 174 32 106 48 198 158 220 37 38 133 85 84 62 228 120 47 180 157 14 138 206 183 58 171 181 30 232 115 54 25 87 86 190 178 76 159 80 136 94 207 43 36 200 78 82 93 148 100 60 151 6 128 40 213 130 152 83 81 110 149 192 203 59 131 182 42 167 218 63 68 223 135 153 98 139 92 217 222 107 20 64 219 13 214 163 88 126 114 67 112 99 77 28 125 89 56 26 224 116 22 129 34 90 39 202 16 230 71 8 123 145 210 10 91 191 189 117 44 168 45 169 231 57 7 216 124 173 49 27 18 55 221 165 227 176 146 212 108 154 156 141 215 199 150 166 50 61 41 193 69 186 204 3 24 205 46 95 109 4 101 104 160 19 23 103 184 177 142 9 179 2 225 113 51 70 97 79 132 226 175 170 161 194 147 52 162 96 121 17 11 5 74 143 1 229 33 197 21 15 75 105 73 119 66 31 201 65 72 134 172 188 195 155 140 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.36 10 0.27 14 0.37 15 0.37 16 0.27 17 0.37 18 0.37 19 0.41 2 -0.36 20 0.28 21 0.1 23 0.31 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.81 30 0.47 31 -0.15 32 -0.15 33 0.07 34 0.28 35 0.48 4 -0.84 5 -0.84 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.62 8 -0.56 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 cation 1 8 acceptor 3 4 6 19 cation 3 6 7 30 cation 6 21 26 27 31 32 33 rings 6 22 23 24 25 28 29 rings 6 3 9 10 11 12 13 rings 6 4 5 14 15 17 18 rings 6 6 7 19 22 23 30 rings 35 0 0 0 0 0 0 0 1 1