60190520 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 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 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 28 28 30 30 31 31 32 33 33 34 35 35 35 13 47 14 18 32 35 8 10 14 11 15 18 18 28 50 9 11 36 10 12 37 13 38 39 40 16 17 41 42 15 43 44 19 45 20 46 21 48 21 49 27 23 24 29 51 26 54 55 25 52 53 26 56 57 58 59 29 30 31 32 60 33 61 34 34 62 63 64 65 66 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 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 9 11 36 1 1 9 8 10 12 37 1 1 10 5 13 9 38 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 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 -2.8162 0.5231 4.441 6.2716 0.5928 2.2762 3.9419 0.9186 -0.494 -0.4682 1.228 -1.6044 -1.6397 0.9368 1.834 -1.8416 -2.3745 3.6257 -2.8488 -3.3817 -3.619 -6.5816 -7.879 -7.0015 -7.9986 -8.5596 -4.6505 4.9286 -5.5177 5.1164 5.713 6.0885 6.6851 6.8729 7.2825 1.7291 -0.4302 -0.1113 1.5462 0.4422 -1.824 -1.4927 1.2608 2.6884 -1.2857 -2.2 -3.5477 -3.0245 -3.9737 3.4075 -6.2346 -7.5117 -6.164 -7.7286 -8.5175 -7.4951 -8.7889 -9.6486 -8.3254 4.5086 5.5964 7.2918 7.6443 7.0515 8.2769 7.2909 4.0235 4.6518 1.6675 -3.868 3.2298 1.5233 0.0607 1.9981 2.123 3.6116 0.9238 1.2131 4.1792 3.6302 2.6425 1.152 0.4476 1.1111 0.3253 -0.3789 -0.44 -2.871 -2.1018 -3.9263 -3.2207 -2.0471 -1.2873 -0.9385 -1.9992 -1.9231 -0.9372 -2.9065 -1.9205 -2.905 -4.8428 2.1556 2.0423 4.2781 0.0053 0.6321 3.7387 5.2538 2.2169 3.1915 1.7384 0.4862 4.4252 0.291 -0.9696 -0.03 -3.3401 -4.7501 -4.354 -1.102 -2.6621 -2.8493 -3.9041 -2.1039 -1.104 -1.9305 -0.2154 -1.9229 -3.6389 -5.4412 -4.3868 -5.5283 1.3042 -1.4276 -1.5791 1.5666 0.3777 -0.781 0.022 1.0816 1.6921 1.2826 0.0635 1.143 0.5202 -0.8829 -1.6224 -0.2302 2.0187 -0.8394 -0.7277 1.5211 0.1478 -1.3151 -1.5473 -0.2958 0.6213 -0.181 -0.3618 -0.1657 -0.7903 0.8044 -1.3192 0.6209 -1.5025 -0.5325 1.3139 1.806 2.7892 2.0779 0.5582 -0.6262 -0.4607 0.3619 -2.4532 -2.0283 -0.9524 3.0905 0.8051 -1.8003 2.2162 0.8796 -2.2423 -0.8109 0.2652 -1.9679 -2.242 1.5214 0.9484 -0.2773 0.3262 1.7061 -2.1182 -2.4036 -0.7396 0.426 1.2603 2.1676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966F3800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.2353 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.135 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18409172095257762964 10693767 8 18336260236340624427 11135609 149 18126825292074397229 11476731 50 18412265018158829678 11497681 19 18341900667594740996 11607047 403 18198046171138619576 11720765 8 18268708492799164481 12166972 35 18408887373222525431 12559416 138 18262533502723087394 12633046 712 17899157159089223713 13782708 43 18335978783566607663 14068700 675 18413109441811776241 14340393 91 18113892763420029133 14344974 204 18196088834109771846 14664723 55 7925634453219074190 16993427 108 18342731914431623979 19309040 13 11025804201991025752 19841028 212 18412263964636314354 20691028 202 8862935066124511838 20721686 124 17689427604549903896 20775438 99 17835222825060219603 208703 8 18343021082100982934 21133410 171 17098300196645381730 21133410 58 18196924686057951471 21360442 33 18266170824541950823 21585483 132 18187920634924723618 23523788 1 18124843942087302186 23569914 152 18189312638441291631 23569943 247 18411418432649463147 32027 91 18198338658169182059 397830 11 9943262467291419829 406291 66 18413387622686617318 4112364 45 10159712269361377732 45266715 3 18114178692399118834 474113 269 18131348623081978623 4760202 70 18261121760527259254 484985 159 18265893545072912565 5874358 3 17417518220941262695 6058803 2 18266767743123385728 6691757 9 17842283553636911841 70251023 43 18337390564744104857 9831232 110 18191581072394496527 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 22.92 6.98 1.73 13.07 1.44 -0.15 -45.94 4.22 -2.77 -1.02 -0.56 0.26 -4.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1471.789 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 71 86 63 31 32 53 79 65 18 46 80 74 76 62 54 72 55 43 85 23 75 77 8 49 60 69 64 59 73 25 70 29 34 51 27 37 78 42 26 58 81 33 68 4 28 52 39 15 82 57 50 41 3 24 17 67 11 16 61 5 36 9 44 19 84 45 56 66 7 12 40 10 21 14 22 35 47 2 13 20 30 38 48 83 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.2 27 -0.07 28 0.12 29 -0.2 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.51 50 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 22 23 24 25 26 rings 6 12 16 17 19 20 21 rings 6 28 30 31 32 33 34 rings 6 5 6 8 11 14 15 rings 35 3 3 0 0 0 0 0 1 4