69641288 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 12 13 11 24 10 25 14 27 17 7 13 15 16 15 16 17 28 29 11 12 19 13 18 14 20 21 22 23 26 17 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 12 11 19 2 1 11 2 13 10 18 2 1 12 1 14 10 20 2 1 13 1 11 6 21 2 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 1.8447 1.061 3.1408 3.9907 -4.3471 -0.5447 -1.6632 -2.3857 -5.1283 2.8372 1.339 3.1141 0.8377 3.7718 -1.0358 -2.7528 -4.0794 0.8806 3.4274 3.7217 0.774 4.7338 3.1242 1.4493 4.0976 -0.4073 4.4114 -4.9678 -6.084 0.6862 -0.8322 -2.2505 2.3005 -1.4715 0.2168 -0.5201 1.5193 0.6625 -1.2877 -1.3036 0.1147 -0.3367 1.0414 1.443 0.2613 -0.2434 -2.2915 -1.5288 0.0826 -0.8214 0.6397 1.2008 -1.4676 -2.2033 2.3244 2.8729 1.662 0.3379 -0.7132 1.7565 -0.7994 0.0595 -0.0236 -0.3847 -0.3081 -0.0013 0.284 0.2081 0.4422 -0.3391 -0.6292 0.672 -0.1927 -0.0799 0.0489 0.3285 1.0978 -1.2514 -1.6116 1.0048 1.5402 2.3818 -0.9668 -0.1874 0.7235 0.3585 0.3868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0426A44800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.6269 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 68.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18259985985440452475 11806522 49 18261672683495591007 12596602 18 18270417031395383107 12616999 72 16056886840226303988 12916754 54 18342179908270760775 13296908 3 18334854966043332365 13675066 3 18114188514762535821 14252887 29 18336274487173669299 14289901 80 18272367564073620955 14787075 74 18191302882429171473 15196674 1 18410575093812462087 15375358 24 18113898277804582691 15536298 74 18409731742101680878 18186145 218 17967532324833406775 19050596 39 18409727344213457795 19422 9 18272656697013936987 20279233 1 16225770705086794009 20281475 54 18060410318515936231 20645477 70 18339920424845232775 21452121 103 18412536600933839680 22485316 2 18411699889944085367 23402539 116 18334849545652329343 23557571 272 17603584076108383037 23559900 14 18340483353154830286 300161 21 18408034118372311021 3286 77 17968934176758438330 34934 24 18409724093276636237 449060 62 18343302599979665988 474 4 18188773984569516636 5104073 3 18409451362753055633 5374978 207 18410008814969145233 581208 293 17676489445098010222 6333272 397 18261672687859519768 7364860 26 18342739585838832902 77779 3 18341614789437833343 9709674 26 18335426776535877859 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.58 8.88 1.86 0.87 6.82 0.09 -0.22 0.78 -0.55 -1.56 0.05 -0.46 -0.17 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 629.03 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 55 52 10 5 16 19 50 61 51 38 44 6 23 46 47 27 9 18 45 14 37 26 28 8 48 25 12 13 43 62 2 63 7 24 53 56 20 60 4 58 33 40 29 15 17 57 41 34 30 54 11 49 32 64 21 22 3 59 31 39 35 42 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.54 14 0.28 15 0.04 16 0.43 17 0.72 2 -0.68 24 0.4 25 0.4 26 0.15 27 0.4 28 0.37 29 0.37 3 -0.68 4 -0.68 5 -0.57 6 0.31 7 -0.71 8 -0.57 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 9 donor 3 6 8 15 cation 3 7 8 16 cation 5 1 10 11 12 13 rings 5 6 7 8 15 16 rings 17 4 4 0 0 0 0 0 1 2