5340604 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 8 8 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 5 11 3 30 14 6 7 10 8 9 8 16 9 17 18 19 12 20 13 21 22 14 23 24 25 26 15 27 28 29 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 2 14 15 12 2 1 10 4 20 12 14 23 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 -3.3418 2.6095 2.8234 0.6216 -2.0362 -0.2042 0.1457 -1.5422 -1.1923 2.0346 -3.651 3.0773 -4.8661 2.8455 2.6762 0.1692 0.7724 -2.1948 -1.5453 2.2144 -2.8299 -3.8629 4.1017 -5.1388 -5.7206 -4.6741 3.4632 1.6977 2.7417 2.6152 0.1695 -2.7205 -1.4742 1.2986 0.5413 1.9546 0.2714 1.5733 -0.1098 1.7018 -1.1957 0.8922 -1.5991 -0.5262 -0.7772 2.7595 -0.222 2.0836 -0.8936 2.7433 -1.8659 -1.3075 1.2367 -2.6401 -0.9589 -1.4796 -1.4512 -1.2293 0.1553 -3.3084 -0.0238 0.0515 0.6443 0.2786 0.0758 -0.6199 1.0776 -0.7221 0.9756 0.3864 0.2524 0.1535 -0.5554 -0.2457 -1.7287 -1.2474 1.8147 -1.4253 1.6392 0.6388 -0.0317 1.3215 0.2245 -0.3596 -0.3122 -1.6269 -2.0793 -1.9152 -2.2967 0.8256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00517DBC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.7717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 13623810596246604721 11769659 78 18343300375196896377 11796584 16 17703230728228618231 122479 349 9367342643773795493 12644460 14 15266494200473834491 12670546 177 17241329221455950655 12824470 246 18201723942321302987 13464513 79 18201723989634625350 13583140 156 16128369351196822651 14251705 54 18197498428641480598 14251717 144 18339360871941735003 14252887 29 17846788424726620476 14350558 41 18201445843078220757 15342816 4 18411703205263504551 15477762 27 18337389460641558313 15757776 16 18411985780025902422 16945 1 18041294234771999832 17834074 16 18340207504865008195 20201158 50 18334580135655478160 20281475 54 18411141298934264937 20645476 183 14851605530757789249 20645477 70 18272933868681350087 20871998 22 18408601487425365933 21501502 16 18336834082662992240 21503847 285 8430057372354135967 23402539 116 17894899742143919124 23557571 272 17458611320291699957 23559900 14 17760354502125062434 2871803 45 18335701667264140942 33824 294 18339920544982627210 4047638 21 8213877989097216193 4463277 69 18201439198937855127 449060 23 18333730234663317933 58051976 378 18265057018856682428 581208 293 18339078306148891248 7364860 26 18121501525043880081 76465 3 18335693906379699378 81228 2 17967253070323873529 94968 8 18341337763957720102 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 7.17 2.27 1.09 6.68 0.7 -0.23 4.53 -1.07 -0.94 -0.22 -0.4 0.11 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 594.802 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 29 28 30 19 31 2 27 16 24 21 20 11 25 13 3 17 14 4 22 23 18 15 9 12 7 32 8 5 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.18 11 0.28 12 -0.14 14 0.37 15 0.06 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.34 20 0.15 23 0.15 3 -0.51 30 0.4 4 0.03 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 anion 1 3 acceptor 6 4 5 6 7 8 9 rings 15 0 0 0 2 2 0 0 1 2