68827677 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 20 20 21 21 22 23 23 24 24 25 25 26 26 26 27 28 19 23 14 19 29 44 29 8 9 12 8 10 11 14 10 13 30 17 18 15 31 16 32 19 16 33 34 20 35 21 36 22 37 22 38 39 24 25 27 40 28 41 27 28 29 42 43 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 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 0.6094 -1.6165 0.8003 6.4261 7.0309 -3.045 -2.4556 -2.2262 -3.7992 -3.4475 -1.7743 -3.1539 -4.7193 -1.3028 -4.0225 -4.8262 -1.0111 -1.8756 0.1904 -0.3492 -1.2138 -0.4506 1.9789 2.884 2.4429 4.717 4.2531 3.8118 6.1444 -3.864 -2.5292 -5.3254 -4.1406 -5.5198 -0.9169 -2.4722 0.2462 -1.2939 0.0648 2.5284 1.7419 4.9418 4.1293 7.391 -1.0737 -0.6093 0.7291 0.1861 -1.2482 -1.2625 0.8566 -0.2368 -0.8145 0.4937 2.1123 -2.5517 -1.7322 -0.338 -3.4127 -2.9775 2.6171 2.827 -0.1357 3.8369 4.0467 4.5518 -0.9709 -1.6922 -0.1467 -0.7647 -1.5891 -0.0436 -0.6572 1.1152 -2.8271 -1.4209 -4.424 -3.6916 2.0723 2.457 4.2295 4.6041 5.5015 -2.3364 0.417 -2.1592 0.6097 0.2516 -0.4185 -2.6909 -1.9219 1.6085 -0.048 -0.0053 0.3869 -0.4204 1.0748 1.3302 0.241 -0.5274 1.6598 -1.5156 0.0274 1.158 1.2936 -0.9525 -1.3243 1.153 -1.0933 -0.0405 -0.1719 -0.9507 0.8532 0.3212 -0.704 1.0998 0.5776 2.1121 -1.368 2.5038 -0.3422 1.5884 2.2301 -1.7831 1.9721 -2.022 -0.1502 -1.7502 1.463 -1.322 1.9076 1.7731 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A3A1D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.4914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.908 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17060058216143225716 10930396 42 18339343202604646009 11370993 144 17559687139321069226 11552529 35 18189330178422933970 11963148 33 16828405645814096095 12422481 6 17917709145232342672 12596602 18 17967809445367277472 13583140 156 18130218251591778614 14068700 675 18040441013648202950 14363568 33 18127403678077093880 14844126 61 18334579006052699427 14856354 85 18339652217365767782 15475509 35 17177187115291797003 17980427 23 17632306692182047937 19315092 285 17604437421775155390 20600515 1 18199771197086521225 20609170 114 9220935992942789462 21421861 104 17980788218013071633 21796203 349 17830213359831549115 22393880 68 7853569080999868546 22956985 138 17832143101490654155 23366157 5 17831877011714395845 23419403 2 17972296668110236109 376196 1 17262708881160666708 392239 28 18409736179040424514 4169191 19 15049723216471112106 4409770 3 18189330183182417429 469060 322 18337408066445199120 56638632 33 17897729996436723411 7288768 16 17412475632133786569 90316 7 18267885925204897825 9981440 41 17697575720060311223 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.48 11.76 4.77 1.71 20.67 5.76 -0.47 -11.65 5.45 -5.38 0.08 -0.49 0.11 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1257.368 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 126 26 53 10 121 160 54 9 156 120 82 78 136 30 115 87 135 58 133 108 116 139 149 8 96 18 44 22 32 103 148 65 47 106 88 81 145 57 31 36 73 34 16 124 101 154 95 61 7 56 94 24 107 35 17 128 75 98 20 55 155 76 102 14 114 3 64 85 62 159 60 144 42 51 84 38 21 169 83 119 157 89 28 168 130 48 141 13 90 68 40 80 142 39 146 161 74 41 72 147 52 77 4 110 23 166 46 33 63 12 150 127 165 79 105 152 167 86 151 111 71 122 163 59 138 143 66 25 97 27 29 70 6 134 5 118 15 93 67 123 50 91 43 37 19 69 162 99 49 112 104 117 137 2 164 132 129 45 113 11 125 158 131 153 140 100 109 92 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.23 10 -0.15 11 0.05 12 -0.18 13 -0.11 14 0.65 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.72 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.63 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 6 0.33 7 -0.05 8 -0.24 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 29 anion 5 6 7 8 9 10 rings 6 11 17 18 20 21 22 rings 6 23 24 25 26 27 28 rings 6 6 9 12 13 15 16 rings 29 0 0 0 0 0 0 0 1 1