5282155 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 67 68 69 70 71 72 73 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 32 32 33 33 34 35 36 36 37 37 38 38 39 39 41 41 42 42 17 20 22 23 20 26 18 58 22 29 19 59 21 60 24 61 25 62 27 63 28 64 30 34 31 35 71 40 72 43 73 18 22 44 19 45 23 46 21 47 24 48 49 27 50 25 51 26 52 28 53 54 55 56 57 30 31 33 32 34 35 37 38 36 39 40 65 41 66 42 67 40 68 43 69 43 70 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 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 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 17 1 22 18 44 2 1 18 4 19 17 45 2 1 19 6 18 23 46 1 1 20 1 21 3 47 2 1 21 7 20 24 48 1 1 22 2 5 17 49 1 1 23 2 19 27 50 1 1 24 8 25 21 51 2 1 25 9 24 26 52 1 1 26 3 25 28 53 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 67 68 69 70 71 72 73 2.5135 -0.8381 2.5076 2.9685 -0.0334 0.7596 5.2003 5.8293 5.0284 -3.0985 1.4082 -2.7545 -2.2289 -4.7527 -7.3528 2.4732 1.5535 1.7846 0.6171 3.3276 4.3175 0.1573 -0.7182 5.1306 4.2255 3.2617 -1.9031 2.2704 -1.2785 -1.5233 -2.3909 -3.6981 -0.4767 -3.8114 -4.8102 -5.0399 -0.2488 0.2874 -6.038 -6.1528 0.7425 1.2785 1.5062 1.6467 1.9576 0.6481 3.8625 3.7939 0.0856 -0.7936 5.8953 3.673 3.8092 -1.898 -1.9098 1.6519 2.7707 2.8535 0.1665 5.6757 6.3224 4.4717 -3.839 0.965 -5.1317 -0.8421 0.1226 -6.9045 0.9086 1.871 -3.8577 -8.0108 2.4934 -0.9365 -2.3538 -0.0881 -3.8469 -0.2853 -5.1921 -0.099 2.2082 1.6843 -3.6446 -0.445 1.9436 -1.1911 -1.0738 2.2986 3.6297 -1.9328 -3.182 -4.1609 -0.5838 0.4873 -1.3542 -3.4442 1.0315 1.4039 0.2606 -4.3753 0.6521 0.2891 1.3222 -0.252 0.4029 1.9271 1.4715 -0.0348 2.1108 1.4399 2.9869 0.6059 1.6767 2.0122 3.5592 3.0719 -2.2212 -2.9138 -4.6311 -1.4846 1.3041 -0.973 -3.0523 0.3091 2.318 -0.6285 -5.2242 -4.7444 1.5023 0.8991 -4.0778 -5.9206 -0.8271 2.5375 2.1471 -4.253 -0.6602 2.9453 0.6217 3.3768 0.2663 1.6246 4.3835 -1.4449 1.8701 3.1692 -0.6954 -0.3673 1.4782 -0.7511 0.3522 -2.0422 -0.9914 0.7296 3.4573 -1.2507 3.9722 -0.7502 1.7995 2.4732 0.3728 -3.8282 -0.3444 -1.1946 -1.0687 0.4226 -0.0353 -0.5741 -1.2825 1.1394 2.3137 2.6404 -1.0464 3.7316 0.214 -0.6123 1.0318 0.8707 -1.4553 -0.0158 1.5941 -0.1846 -2.7426 -0.966 1.4233 0.5358 -3.5399 -1.7633 -3.0503 0.7128 -2.2435 -0.0771 0.7536 -0.5463 -1.5981 -2.3061 1.4503 2.0596 2.982 -1.7357 -0.0153 3.4251 4.6716 0.1864 -1.7934 -0.5561 1.5006 4.1056 -1.0861 3.1336 -0.8753 -3.1435 0.0356 1.9858 -4.5413 -1.3758 2.5035 0.9468 -4.6847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050996B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.8168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 142.293 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18343304734968431932 11093857 51 18194713451619026942 11297750 10 17613999590749822247 11445158 3 17485351284149442623 12156800 1 17555471860953378286 12422481 6 18261108573558199245 12608794 3 17821998861669247103 13636023 51 18265049141622969890 140371 6 18045806519350821933 14040222 75 17100009821262592437 14725015 67 17684087981211708939 14955137 171 18261408736038231844 15297060 5 18199766863326954140 15324884 4 18191024491602957055 15420108 30 18191593162247556292 15775530 1 17326325533195542285 17980427 23 18186515527767090421 18365409 1 18200864193475893327 19309040 13 17129569405539351072 19319366 153 17417515952707263576 1979834 28 18337961095008452109 21033648 29 18343577447457933672 23559900 14 18117018610437241671 25222932 49 17458346338231589897 27425 322 17418081157128748292 469060 322 17825077515480193074 57527293 21 18188193351966316458 57527306 92 17386589998133250134 581034 39 18198630023627082063 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 791.01 11.5 5.47 3.73 10.24 6.12 1.1 -7.58 8.77 -0.89 -6.08 -3.88 -2.29 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1721.33 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 20 66 6 91 63 70 62 55 47 78 103 98 28 37 58 15 92 36 102 3 96 57 17 35 100 2 54 87 84 75 59 71 32 82 52 23 53 40 68 29 4 69 67 18 94 44 5 65 61 51 99 60 83 90 88 93 8 41 79 45 95 73 80 16 24 27 38 101 13 48 26 85 7 81 64 34 9 25 10 89 49 19 39 33 11 42 22 76 12 97 30 56 72 74 43 14 50 77 46 86 21 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 59 1 -0.56 10 -0.68 11 -0.68 12 -0.16 13 -0.57 14 -0.53 15 -0.53 16 -0.53 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.56 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.09 3 -0.56 30 0.05 31 0.47 32 0.09 33 0.03 34 0.08 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 -0.15 42 -0.15 43 0.08 5 -0.36 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.15 71 0.45 72 0.45 73 0.45 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 28 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 donor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 12 29 30 31 32 34 rings 6 2 17 18 19 22 23 rings 6 3 20 21 24 25 26 rings 6 32 34 35 36 39 40 rings 6 33 37 38 41 42 43 rings 43 10 10 0 0 0 0 0 1 57