60059966 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 30 30 31 31 31 32 15 19 14 18 26 18 7 8 12 7 9 10 14 10 13 11 33 34 35 18 36 37 16 38 15 39 17 16 40 20 21 22 41 42 23 43 24 44 27 28 25 45 25 46 47 31 48 49 29 50 30 51 32 52 32 53 54 55 56 57 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 -4.1762 2.242 5.6437 5.8685 -0.1691 1.7142 1.2042 -0.5317 3.1407 0.6205 3.7454 -1.0978 -1.9228 1.9469 -2.8225 -2.4088 2.4185 5.2017 -4.72 2.1378 3.1374 -6.159 2.5759 3.5755 3.2947 7.015 -6.4979 -7.1577 -7.8357 -8.4954 7.3466 -8.8344 3.716 3.2605 0.6651 3.6714 3.1893 -0.7322 -2.2394 -3.1606 -4.1855 -4.6386 1.5807 3.3705 2.3575 4.1353 3.6358 7.1749 7.6563 -5.7285 -6.9062 -8.0996 -9.2732 7.1741 6.7006 8.39 -9.876 -0.3178 0.7756 -2.9873 -1.8127 0.2311 -0.6846 0.2547 -0.7313 -0.9958 -1.3073 -1.8631 1.0072 -0.9176 1.1235 -0.1696 0.831 2.4908 -2.1946 -1.2848 2.9647 3.2835 -0.9519 4.2312 4.5501 5.024 -3.3893 -0.1232 -1.4712 0.186 -1.162 -4.2561 -0.3334 -0.0658 -1.5143 -2.0907 -1.3434 -2.8056 1.7357 -1.6598 1.4149 -1.3377 -2.2773 2.3757 2.9397 4.6006 5.1676 6.0101 -3.9562 -2.5009 0.2893 -2.1163 0.8317 -1.5659 -3.7086 -5.1399 -4.582 -0.0924 -0.8977 1.9511 0.7307 -1.242 -0.1707 -0.9492 -0.0792 -1.1073 -1.1756 -1.5986 -0.0566 0.5228 -1.3547 0.7869 -0.6863 0.2888 0.3707 -0.2902 -0.0194 -0.9108 1.2655 0.2454 -1.2975 0.8788 -0.4028 0.6492 1.3151 -0.5782 1.5613 -0.3321 1.8451 0.7376 -1.2698 -2.1359 -2.3432 0.9049 0.0149 1.2362 -2.0802 0.8065 0.9402 -0.4811 -1.6332 2.2695 -2.2953 1.5752 -0.704 -0.2747 0.6467 1.9623 -1.4159 2.3937 -0.9737 2.7776 1.8714 1.8147 0.929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0394713E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.2785 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18198062688934551767 10411042 1 18338233748686449430 10554248 39 18131063853917846421 10721379 63 18270976751233268964 11297750 10 18187075118724245188 11411753 29 18040991826762921205 11445158 3 18341604923982351798 12107698 1 18341055142535860913 12977781 61 17752220623280066514 13383668 362 18058433473686920258 13540713 5 17773018968177866975 13673619 4 18041279872322247575 14400156 188 18259982639498393354 14849402 71 18411704317823518844 15131766 46 17982445199253812277 1577012 14 17846225510172174177 15840311 113 17561082544953578352 16993427 108 18116987794026528498 20721686 146 13038892336062553658 21049683 271 18335144194169619036 21130935 74 18336549443187032075 21344244 78 17632296748684048296 21639891 77 18117828903141310644 22311459 1 18341054038566664695 23559900 14 17749680687380301103 25147074 1 17631159956745547879 3178227 256 18342178847393337471 32027 91 18261119586124060915 3411729 13 18199190761904474165 3552219 110 17988360374547959994 3886686 26 16609408690954150426 4073 2 18194123147852411323 4409770 3 17687452474271759844 4516262 110 18194958775993734821 5385378 56 18269552913555654640 6058803 2 17842821498364270742 6086070 43 18189324685471173993 70251023 43 18335702715099238785 9962374 69 18343012311957287983 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.09 22.19 5.52 1.53 42.57 5.5 -0.21 -20.78 -8.22 -18.52 -1.09 -0.7 -0.21 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1366.014 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 72 94 16 144 30 85 86 123 99 154 170 93 87 161 143 56 130 110 108 159 140 146 88 114 163 158 132 153 138 162 50 24 104 145 84 166 67 116 119 26 122 14 111 53 127 77 102 107 151 95 131 91 160 142 171 121 17 117 45 73 92 113 167 23 55 78 126 42 100 58 70 133 31 49 120 129 82 40 147 8 137 27 69 134 51 164 60 96 101 103 39 22 79 139 47 83 2 149 148 112 80 150 98 169 128 54 76 89 37 18 141 44 136 135 109 36 20 168 59 118 34 74 52 7 48 152 165 66 105 5 25 6 62 15 97 81 64 35 12 124 75 155 63 29 57 125 157 71 61 32 90 10 11 28 21 19 38 115 9 65 46 43 41 33 68 13 156 106 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.36 10 -0.15 11 0.06 12 -0.18 13 -0.11 14 0.57 15 0.08 16 -0.15 17 0.09 18 0.66 19 0.42 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 32 -0.15 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 6 -0.18 7 -0.24 8 -0.2 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 10 rings 6 17 20 21 23 24 25 rings 6 22 27 28 29 30 32 rings 6 5 8 12 13 15 16 rings 32 0 0 0 0 0 0 0 1 1