50938259 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 8 8 8 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 27 28 29 29 29 31 31 32 32 33 33 34 34 35 35 36 10 12 30 7 8 10 10 11 12 30 31 56 9 15 13 37 38 12 16 14 39 40 19 20 21 22 17 41 18 42 18 43 44 24 45 25 46 27 47 28 48 24 25 29 49 50 27 28 30 51 52 53 54 55 32 33 34 57 35 58 36 59 36 60 61 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 1.5508 2.7739 -4.4389 3.3206 2.1161 -4.7812 4.1684 3.5438 3.9834 2.2783 1.0199 2.9133 3.0151 -0.3089 5.2046 4.8081 6.0265 5.8283 3.8785 1.6604 -1.3189 -0.533 2.0322 3.3868 1.1689 -2.7774 -2.5531 -1.7672 1.5069 -4.0648 -6.0369 -6.7177 -6.5929 -7.9542 -7.8296 -8.5102 4.6064 3.033 1.0252 1.1716 5.4538 4.6705 6.8281 6.4674 4.9316 0.9698 -1.1615 0.2369 4.0684 0.1115 -3.3196 -1.9193 1.5676 0.4632 2.0779 -4.3566 -6.3534 -6.0735 -8.4853 -8.2627 -9.473 0.619 3.6503 1.4324 0.092 2.135 0.2982 0.444 -1.1819 1.6579 0.9245 3.0069 2.5748 -2.3439 2.5128 -0.3986 2.0252 -0.0348 1.1772 -3.3618 -2.407 2.1988 2.3678 -4.506 -4.4428 -3.4881 1.5948 1.7396 1.9088 -5.6625 1.117 -0.3267 -0.1563 -1.1121 -0.7713 -1.727 -1.5566 -1.2845 -1.1823 3.0605 4.032 -1.3319 2.9688 -0.6958 1.4629 -3.3463 -1.6293 2.3148 2.6134 -5.2318 -3.5259 1.5469 1.7999 -5.4498 -5.8725 -6.5733 0.0658 0.4353 -1.2532 -0.6395 -2.3385 -2.0354 -2.4816 0.8235 1.7985 -1.0864 -0.821 -0.227 0.0047 -1.7701 0.6682 -1.5299 -1.2357 0.2453 -0.9799 -0.7413 0.445 1.7432 1.5151 2.1643 -0.5745 -0.6538 -1.6506 0.6279 0.4834 0.157 0.0778 0.1783 -1.1908 1.0877 1.2651 0.6572 -0.0291 1.1765 -1.0387 1.3723 -0.8431 0.3625 -2.0213 -2.7413 -2.3317 -0.8782 -0.0386 2.2649 1.8318 2.9942 -0.8407 -0.9659 -2.7196 1.3531 0.4636 0.3259 -1.9354 2.1584 2.337 1.0075 1.0549 -1.1204 2.0041 -1.9832 2.3106 -1.6293 0.5149 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0309419300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.9872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18411696587235950798 10316853 100 18410859888661547646 11443803 9 17605014653465482092 11478447 30 17755007602058643251 11828532 37 17240772842902706641 12202916 173 17895187835469892472 12977781 61 17827054248060428716 1361 2 18409733980080582539 14910700 183 18339353192893917328 15183329 4 13912591767768733509 15347590 135 17989481944036102672 15448158 91 18050564041481568414 15510800 12 18113628888966096171 19301679 30 18410862053753060257 19315092 285 18129664084487665162 20028762 73 18340764931210814622 20609170 109 16307064012811547042 20775530 9 17754754727194133442 21057603 30 11526520809148803154 21197605 99 18342736347154326014 22122407 14 9583523144513406119 22956985 138 18119241758735546602 25222932 49 18343581824124215980 3986486 107 8790607052413462760 4408954 87 18270952553113631990 50009960 94 17898272927564247322 5104073 3 17703518688405758521 5223283 242 8141541166008154169 58902169 19 11891325483121106785 6441014 3 17616815431666189867 86090 222 18335147487707830482 9831232 110 18260833687926581877 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.31 19.07 5.91 1.82 45.65 8.21 -0.08 6.96 6.78 -7.2 0.86 -0.99 -0.62 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1565.075 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 59 63 48 65 54 44 25 66 45 53 56 39 18 15 68 7 30 26 32 23 61 67 43 69 27 40 50 38 12 41 31 46 64 11 29 6 47 2 49 20 35 13 22 19 51 36 24 60 28 58 52 16 34 5 17 14 62 21 57 55 4 37 33 8 10 9 42 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.57 10 0.69 11 0.44 12 0.54 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.54 31 0.12 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.48 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 7 0.12 8 0.44 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 6 13 19 20 23 24 25 rings 6 14 21 22 26 27 28 rings 6 31 32 33 34 35 36 rings 6 4 5 7 9 10 12 rings 6 7 9 15 16 17 18 rings 36 0 0 0 0 0 0 0 1 2