6620376 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 16 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 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 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 22 24 24 25 25 26 26 27 19 22 14 23 7 10 12 11 14 39 18 23 46 8 11 28 9 29 30 10 31 32 33 34 35 36 13 37 38 40 41 42 15 16 17 18 43 20 44 19 20 45 22 23 24 25 26 47 27 48 27 49 50 1 1 2 2 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 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 8 11 28 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 3.6937 -2.108 5.0282 -6.3307 -2.58 2.9334 -4.9421 -4.947 -6.3948 -7.1473 -3.9206 -6.691 -8.1303 -1.7448 -0.413 0.6462 -0.1929 1.9458 2.1568 1.0815 4.9408 4.7554 4.3058 5.8158 5.4445 6.4901 6.3046 -4.7124 -4.281 -4.6268 -6.7813 -6.4876 -8.1642 -7.2034 -3.9428 -4.1248 -6.5305 -6.0587 -2.2422 -8.3421 -8.8407 -8.3283 0.4708 -0.9904 1.218 2.5706 5.9774 5.3199 7.1612 6.8304 1.4539 -1.7978 -2.4917 -0.0224 0.2305 -1.5984 0.2264 1.7238 2.0591 0.7448 -0.1219 -1.4352 -1.6432 -0.6525 -0.1601 -1.0544 1.2025 -0.5986 0.7732 1.6658 -0.4576 0.897 -1.5557 -0.84 1.8576 0.1226 1.4721 -0.3202 1.9541 2.3316 2.7969 2.483 0.9224 0.2574 -1.1915 0.4224 -1.889 -1.9803 1.1403 -1.1527 -1.2733 -2.713 -2.1219 1.9366 2.7334 -2.5271 -1.8899 2.9194 -0.1814 2.2253 -1.4857 -0.2524 -1.0098 0.4833 0.737 -0.8336 0.0713 -0.2438 -0.5852 -0.4605 1.1465 0.4751 0.8987 0.0489 -0.2647 -0.4151 -0.4198 -0.6957 -0.8931 -0.7442 0.101 -0.1825 -0.6607 1.1307 0.5728 1.8805 1.6012 -0.855 -1.0828 0.6112 0.1278 -1.5902 -0.0968 -1.4426 1.38 2.0759 -0.511 1.1847 1.0315 1.8551 0.1528 1.0267 -0.2883 -0.3522 -0.906 -1.0386 1.3647 0.3707 2.6784 2.1806 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006504D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8935 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18409728503907505344 10165383 225 18130506427651069616 11719270 70 18409168809439411687 11796584 16 15575011567318007490 12166972 35 18411145753306383609 125118 31 18341896255651205409 12516196 113 18272373074807039273 13073987 5 18201445744557782121 13533116 47 17988366971011188070 13692114 37 17604150427639707611 13782708 43 17167867486855904635 13835254 42 17774732956703552648 13914758 101 17022896844674697813 14170010 4 18341897402375363501 14251764 18 17894350007482939004 14347424 109 17749103414149141552 14461889 52 18411138073319328811 15142383 8 17095517375258912636 15183329 4 17022906739783365185 15352257 5 10737294528174229689 15419008 42 18119519943439820063 15419008 91 18335968801656891061 1577012 14 17749119898006654093 1979834 28 18342741810805998206 20157964 124 17988925557256588030 20511986 3 18202271511580437151 20567600 234 18131067156135714816 21130935 74 18342463604025651659 21315759 40 15936128586581582899 21792934 111 18338508638951001880 21859007 373 18041830702083824533 220451 1 12751243584439516309 22149856 69 18200049373528128121 23081809 10 16877953741148241831 23522609 53 14129924456928927823 3004659 81 17894642439401081628 3383291 50 18040722498033137403 34797466 226 16200159806563747244 4072396 5 18409448090098881684 4073 2 17677342730408777523 4325135 7 13254793542798212289 4340502 62 18202283615199080382 465052 167 12251900374516575376 5104073 3 18341901731960789873 6441014 3 17258783620703464966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.82 22.65 2.16 1.29 26.53 0.04 0.29 0.71 7.56 0.06 -0.42 -2.09 -0.05 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.41 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 106 119 94 126 51 5 69 22 36 28 117 67 127 103 125 91 79 53 17 48 83 70 89 30 8 43 115 122 92 78 96 114 93 121 112 35 14 101 90 40 88 9 20 105 44 102 11 72 18 108 124 107 23 123 116 56 63 113 38 59 97 33 120 34 26 61 104 42 111 19 60 7 85 87 71 39 47 49 6 98 52 54 15 16 75 76 95 31 25 32 100 84 86 118 45 66 110 73 24 74 27 13 109 50 3 82 99 129 55 62 77 128 46 130 81 57 10 65 21 64 58 68 4 80 2 12 37 29 41 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.2 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.09 22 0.1 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 39 0.37 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 7 1 6 18 19 21 22 23 rings 27 1 0 1 0 0 0 0 1 4