51752966 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 31 32 9 16 29 11 6 8 11 9 13 37 7 9 33 10 12 16 34 35 15 20 14 19 36 17 38 39 22 40 41 18 42 23 21 43 44 19 24 45 46 47 48 25 49 50 26 27 28 51 52 53 54 55 56 57 30 58 31 59 29 60 61 32 62 32 63 64 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 6 4 7 9 33 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 -0.0078 3.4401 -1.3477 0.1801 -0.5421 0.505 1.9867 1.2266 -0.019 2.5559 -1.06 2.788 -1.1386 -2.0531 3.9263 2.1196 -2.6386 4.7276 4.1585 1.7181 -3.4043 -3.3678 1.8862 6.1925 -4.9019 -4.4093 -3.5417 3.144 4.0565 -5.6246 -4.7569 -5.7984 -0.0179 0.7186 1.763 2.3999 -0.5056 -0.9398 -0.6465 -2.2475 -1.6193 4.3742 -3.0209 -2.8212 4.7723 1.0899 1.0846 2.3386 -3.0651 -3.209 0.9317 6.7442 6.5898 6.39 -5.2876 -5.4305 -5.1349 -4.2853 -2.7371 3.3587 5.1239 -6.4355 -4.8921 -6.7445 2.0521 -1.5981 -2.0783 -0.4232 2.9287 0.7443 0.8481 -0.8835 1.9653 0.2175 -1.0788 1.587 4.1551 -0.495 0.3257 -1.9111 4.019 1.0646 1.6952 -0.5777 3.638 -1.2347 -3.152 1.1825 3.5685 -0.8486 -2.3045 -3.6322 -2.6506 -1.5325 -2.9883 -2.6023 0.716 -1.3945 -0.0643 2.0941 2.7709 4.9162 4.4708 0.5524 -0.5263 -0.1619 4.9717 3.2623 2.2743 0.0871 -1.2991 -1.1571 2.667 4.3765 -3.6524 1.3558 0.2617 2.0143 4.5342 3.2974 2.8158 -0.0171 -2.6164 -4.5752 -2.5525 -1.232 -3.8217 -3.1349 -1.9459 -0.97 -1.3072 -0.7552 0.1391 0.0269 0.3039 -1.6758 -0.7196 1.4102 -0.6427 -0.5666 -0.3126 0.3511 1.6462 -1.0428 -0.5519 0.7758 -0.3306 2.357 0.7172 0.3877 -0.497 1.029 0.4622 -0.4562 1.2656 -0.0605 -0.3709 -0.422 1.2998 0.456 0.985 -2.505 -2.1571 -1.4431 1.1418 0.4494 -1.239 0.1014 1.3569 2.5088 -0.9376 -1.3252 -1.0154 2.9589 1.8336 3.05 1.0939 1.5034 -0.4204 0.0988 1.4696 1.7123 0.1204 1.3814 -0.2979 -1.145 1.9263 0.4209 -0.2377 -1.0791 1.983 0.4825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315B00600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.6688 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17916584392545634328 1100329 8 17906455428641062241 11421498 54 18337391659501128144 11513181 2 18130223766250633775 11578080 2 18129667395981471864 12058002 1 17532113698942324766 12293681 4 18116439321916536899 12422481 6 18271229544544932026 12788726 201 18261959647103357265 13140716 1 18197780998855268621 13540713 4 18200873960067499748 13692114 37 17982156835164895829 140371 6 18262808487612998321 14790565 3 18195532712800436092 14866123 147 17831019018740502371 14955137 171 18192999450466868614 18681886 176 17836084846275801443 19301679 30 18408890650794606531 20691752 17 18263383463337932514 21033648 29 17774996929930456067 23559900 14 18197214737677227934 25222932 49 17533205608041098986 3380486 145 18268411590225645391 350125 39 18270119003277089606 4340502 62 17988084525398437050 465052 167 17968934327066463170 469060 322 18339654433262827073 6004065 56 18122056770411437519 6086070 43 16701720688643162281 9777508 108 18194683657652335725 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.97 11.73 5.47 1.51 4.91 3.31 -0.3 -3.32 -3.54 5.15 0.36 -0.72 -0.28 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1335.246 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.2 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 48 74 68 143 152 26 123 44 100 111 97 42 34 118 120 104 14 89 90 49 21 76 117 107 61 64 31 43 95 75 138 114 137 38 139 91 66 154 6 17 96 70 57 132 50 85 102 125 133 142 24 113 23 8 129 69 25 108 105 55 53 80 145 110 122 151 101 36 109 150 153 10 16 13 79 127 33 140 18 7 149 72 40 106 87 119 63 88 77 83 46 41 45 99 2 27 136 148 121 35 20 28 141 147 12 135 11 71 144 116 131 86 67 73 15 134 126 29 37 128 98 60 52 47 22 30 130 4 81 115 65 32 62 93 56 124 3 9 5 39 112 84 51 103 59 82 58 78 19 92 146 94 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 0.3 14 0.2 15 -0.15 16 -0.04 18 -0.14 19 -0.15 2 -0.28 20 0.14 22 -0.14 23 -0.15 24 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 -0.15 36 0.15 37 0.37 4 -0.66 42 0.15 45 0.15 5 -0.73 51 0.15 58 0.15 59 0.15 6 0.5 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.14 8 0.48 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 5 donor 5 2 16 23 28 29 rings 6 22 26 27 30 31 32 rings 6 7 10 12 15 18 19 rings 32 1 1 0 0 0 0 0 1 2