35596283 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 8 8 8 8 7 7 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 25 26 26 27 28 28 28 13 16 20 17 22 28 7 13 40 14 17 42 8 9 29 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 15 16 41 19 18 22 23 21 43 21 25 44 24 26 45 27 46 47 48 49 27 50 51 52 53 54 2 1 1 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 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 14 6 13 15 41 16 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 -0.9577 -3.1369 1.6995 3.9289 -1.0835 1.1562 -1.6404 -3.1707 -1.1609 -3.802 -1.7956 -3.3184 -0.7856 -0.2016 -1.0576 -2.5214 2.0273 3.4683 -3.4506 -4.4736 -4.7183 4.3582 3.9272 5.7071 -5.3492 5.2761 6.1661 4.909 -1.2733 -3.5016 -3.543 -1.4154 -0.0688 -3.5615 -4.8933 -1.4879 -1.4279 -3.6929 -3.7362 -0.9433 -0.6617 1.5079 -3.2478 -5.6881 3.2765 6.4566 -5.6885 -4.8286 -6.2312 5.6356 7.2165 4.3935 5.6721 5.3422 -0.3616 -1.6848 0.4875 1.685 0.9559 -1.3451 2.1261 2.0562 3.4105 2.2599 3.6119 3.5496 -0.204 -1.2873 -2.1495 -2.1262 -0.4491 -0.6579 -2.5211 -1.7993 -2.309 0.4159 -1.949 0.1986 -1.3744 -2.1664 -1.0926 2.7199 2.1358 1.0997 2.8382 4.2691 3.4025 1.4071 2.2842 4.5834 2.8519 4.4097 3.629 0.9747 -2.9178 -2.0705 -2.9133 -2.5036 -2.8177 0.9817 -0.3461 -1.4186 -2.019 -3.1725 -1.2634 3.66 2.5861 2.8261 -1.961 -0.5838 -1.0735 -0.2821 -0.0605 0.2512 -0.7021 -0.7425 -0.0176 0.6347 1.3585 1.2908 -0.7541 0.102 0.6782 0.5444 -0.3492 -0.0514 1.4789 -0.3674 0.8866 -0.0312 0.2094 0.2497 -1.4687 0.4902 0.5103 -0.2399 -1.736 -1.1601 -1.4169 -0.6521 0.0836 1.2811 0.537 1.7623 2.0578 0.7221 2.3007 0.9455 1.3396 0.8691 2.4657 1.3218 0.1701 0.2829 -1.3107 -2.4305 -1.5345 0.6854 0.7274 -0.4628 -1.0144 0.7606 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 021F27FB00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.3714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18410299090856578441 11405975 8 18337671915313833378 11578080 2 16484759535660329989 12107183 9 17904479611153398682 12516196 113 18267585882810812115 12788726 201 18338814406056809318 13073987 5 18410005525815623778 13140716 1 18336831901072579548 140371 6 18042699483804600790 15131766 46 16197874033653496080 15338160 23 18342464724626948696 15775530 1 17771088024054278263 17492 89 18410292480875503538 17844677 252 18411704283775081678 20775438 99 16973044150096130927 21033648 144 18335973178518508388 21236236 1 18410854335200398515 22182937 141 18340771421054234888 23227448 37 18339080372080979564 23559900 14 18114455768717719390 23845131 108 17832716664851973025 25147074 1 17968958443328624260 283562 15 18408318874446138267 350125 39 18335422378884674350 392239 28 18341061726647399185 5104073 3 18336536141641200610 5171179 24 17916850448426794009 5283173 99 18040703771473877863 6004065 56 18051125097517980579 7226269 152 18336259064510378047 9981440 41 17701532914175255063 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.79 13.09 4.5 1.21 14.51 3.68 -0.09 -4 0.9 -4.59 1.6 -1.35 0.05 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1154.648 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 57 75 72 24 55 63 100 105 89 52 109 35 50 106 90 82 36 103 59 9 58 115 85 18 86 28 92 68 97 88 71 101 104 81 20 69 60 113 79 39 74 32 107 78 23 65 33 116 29 34 31 93 76 99 111 96 38 43 108 41 80 45 64 53 70 54 10 112 19 61 67 110 30 51 95 7 44 102 49 26 27 12 5 114 56 83 11 87 37 25 73 17 1 94 3 46 16 15 66 8 84 6 40 21 14 91 48 77 2 22 42 13 62 47 98 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 13 0.62 14 0.12 15 -0.11 16 0.09 17 0.54 18 0.09 19 -0.15 2 -0.28 20 -0.04 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 28 0.28 3 -0.57 4 -0.36 40 0.37 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 50 0.15 51 0.15 6 -0.54 7 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 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 4 acceptor 1 5 donor 1 6 donor 5 2 16 19 20 21 rings 6 18 22 23 24 26 27 rings 6 7 8 9 10 11 12 rings 28 0 0 0 1 1 0 0 1 4