1039108 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 8 8 8 8 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 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 2 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 14 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 35 35 36 36 37 38 38 38 15 28 38 34 63 34 6 9 15 12 8 14 20 13 10 11 39 12 40 41 13 14 16 18 42 17 21 22 19 43 44 24 25 23 45 46 29 30 26 47 27 48 34 49 50 31 51 32 52 28 53 28 54 35 55 36 56 33 57 33 58 59 37 60 37 61 62 64 65 66 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 9 5 10 11 39 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 -1.4068 6.6158 2.6868 0.5655 0.2221 1.5032 -3.7355 -2.8294 -0.4964 0.5947 -1.6134 1.731 -1.5436 -2.9867 -0.2787 3.0147 0.6608 -0.4269 -0.0001 -5.0997 3.1985 4.0411 0.8979 0.0062 0.2275 4.4087 5.2513 5.4351 -5.9446 -5.6318 1.0936 1.3149 1.7479 1.3375 -7.3214 -7.0087 -7.8534 7.6224 -0.9183 0.3436 0.8728 -3.4256 0.9368 1.5683 -0.9089 -0.3244 2.4246 3.9213 1.7817 0.3761 -0.4919 -0.0981 4.5467 6.0057 -5.5751 -5.0025 1.4318 1.8256 2.5957 -7.9798 -7.4235 -8.9254 2.9605 7.9469 7.3023 8.4925 2.5797 -3.0924 5.6803 5.5453 0.986 0.7157 -0.9581 -1.1293 -0.2006 -1.2576 -0.558 -0.5336 -0.9018 -0.6092 2.2744 -1.2058 3.3292 -1.0301 4.6988 -1.1265 -2.5438 -0.5017 5.8397 0.0706 -2.2557 -3.1778 -1.1357 -2.4739 -0.92 -1.5065 -0.0541 -2.3803 -1.2794 5.6716 -1.0931 -1.6797 -1.4729 -2.3139 0.0204 -2.2092 -1.4312 -0.3957 3.0642 3.3391 4.6811 4.9266 -3.1222 0.5407 5.9032 6.7997 1.0335 -3.1247 -4.22 -0.5306 -0.6244 -1.6763 0.8034 -3.3339 -1.3762 -0.9325 -1.9757 -1.6078 5.5714 -1.4763 -1.9879 -2.9634 -1.7722 -0.1483 1.1567 1.9614 -1.3958 -1.0111 -0.172 0.8056 -1.8654 -1.9619 -0.9166 -1.2825 0.4114 -1.2217 -1.3833 -0.9846 -0.8517 1.2996 -0.888 -0.0305 -1.3331 -0.3549 -0.4131 2.0391 1.425 -1.0522 -0.0738 -0.4224 -1.1211 1.2017 2.9037 2.2898 3.0291 1.0197 -0.9795 1.3433 0.2525 0.4971 -2.8535 -1.4903 -3.0074 -2.1876 0.175 -1.4659 -0.2722 -1.9116 -1.8279 -0.0719 -1.0588 -0.4916 1.952 0.8584 -1.3267 0.4175 -2.0983 2.0717 3.4779 2.3863 3.7009 -1.8283 2.3024 0.3628 2.0924 -0.1296 1.4926 0.638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000FDB0400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.2585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11115154 58 18335141939290455337 11297750 10 18260821605725331429 11445158 3 16988265517991177404 11607047 403 17329161667515840227 12741549 16 18131347475544761609 12788726 201 17976804398837210428 14395042 70 18198636620992696753 14400156 96 17987224711542292337 14955137 171 18261396676091940963 19311894 1 17759523262569883974 23559900 14 18336548326363640035 3633792 109 16226055470462823270 376196 1 17688033428479944789 4408954 87 17193219777204907529 508180 173 18113620058856551417 513532 50 18188483709193909747 6004065 56 18335989760706671422 6086070 43 18261945277202769861 6376802 137 18262807263605256848 9981440 41 17402897120834833593 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 738.62 14.84 6.79 2.42 16.14 19.55 -1.48 -20.31 0.65 -7.82 -1.75 -0.47 -0.15 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1616.336 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 24 15 8 4 21 5 11 16 6 23 22 25 20 12 19 13 7 9 10 2 17 3 14 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.57 10 0.06 11 -0.18 12 0.3 13 0.23 14 -0.3 15 0.57 16 0.09 17 0.06 18 0.05 2 -0.36 20 -0.02 21 -0.15 22 -0.15 23 0.06 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.66 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.57 42 0.15 47 0.15 48 0.15 5 -0.3 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 60 0.15 61 0.15 62 0.15 63 0.5 7 0.59 8 -0.71 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 3 3 4 34 anion 5 5 6 9 10 12 rings 5 7 8 11 13 14 rings 6 16 21 22 26 27 28 rings 6 18 24 25 31 32 33 rings 6 20 29 30 35 36 37 rings 38 1 1 0 0 0 0 0 1 1