11402445 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 14 28 13 15 29 16 30 15 16 12 13 23 11 26 27 10 11 17 18 13 19 20 15 21 14 16 22 24 25 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 15 9 21 2 1 12 7 14 16 22 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 3.7635 0.2507 -4.7769 3.4703 -5.5257 5.0343 1.5906 -3.3766 -2.1441 -0.7971 -3.3371 2.866 0.3792 3.3447 -4.6516 3.9099 -2.2222 -2.1783 -0.717 -0.7045 -3.2734 2.7169 1.5898 2.5791 4.2447 -4.1928 -3.4733 2.5434 -5.6327 4.1565 -2.4178 0.5489 1.5088 0.9023 -0.623 1.1171 0.0254 -1.4439 0.1469 -0.0555 -0.0513 0.2075 0.214 -1.073 0.2122 0.7815 -0.5279 1.1617 0.6205 -1.084 0.6078 0.9744 -0.2716 -1.4487 -0.8655 -1.594 -2.071 -2.5346 1.6751 1.2805 0.0164 1.6563 0.4123 -1.7332 0.2217 -0.1059 -0.1675 -1.1388 0.2556 -0.4413 -0.686 0.4858 0.4818 1.1746 0.0259 -0.4577 1.1193 0.6738 -1.3011 -0.8088 -1.5582 1.257 -1.1393 1.8618 1.7632 -1.7304 -0.3411 -0.5281 0.8619 -2.3233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ADFCCD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.5289 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 18335417967821236921 11287383 113 17530686532395803915 12616999 72 18410857668332358030 13167823 11 18410290285640559835 13760787 19 18343862233827951302 13955234 65 18408880738062523162 14123238 8 17821728355679969609 15242433 33 18342737420658539295 15242439 84 15985106322939155645 17834072 33 18187082901373114255 17844677 252 17458342996852742837 18186145 218 17988914604609993889 19784866 240 18199753531791236602 20279233 1 16153429441502135912 20281389 69 18339644439427862353 20281475 54 18271795835344417399 20645477 56 15791734130477373339 20645477 70 18187645765396087098 22485316 2 18201432588566454683 22854114 59 15140678085819610693 23402539 116 18113330929461908325 23557571 272 16271941380091337417 23559900 14 16271929337472030780 300161 21 18411409626942073597 3004659 81 18341896243119529934 4047638 21 17095523998277610008 42630746 31 17749105595654391874 4990 188 17313101925712296738 522135 26 18409729543495215130 5281201 14 17603582985170676934 5374978 207 16200426953545415498 542803 24 18408041810141851329 633830 44 17676767587238192971 7164475 11 18266740182333285680 77779 3 18335419045715551147 90127 26 17313107397875288517 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 293.81 12.14 1.55 1.14 8.48 0.82 -0.03 -0.06 -0.78 -1.72 -0.18 -0.48 -0.08 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 559.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 122 155 52 28 177 115 107 173 184 48 111 181 23 167 22 29 78 79 132 120 180 73 121 187 37 171 119 186 70 141 104 24 45 166 168 42 67 38 156 139 144 147 18 172 46 63 131 118 83 179 162 148 36 7 170 60 40 189 26 182 94 96 91 69 88 16 98 19 130 59 44 11 157 95 185 34 97 169 30 10 133 146 183 137 160 153 109 165 103 114 66 106 5 54 108 3 176 9 32 21 142 175 64 71 33 129 152 100 164 116 135 145 41 65 27 6 50 47 13 77 86 72 76 161 159 110 125 92 25 105 15 55 150 74 57 89 102 84 68 58 39 61 158 163 31 134 51 149 90 82 75 154 81 4 151 80 101 188 14 99 17 128 87 136 56 53 93 113 143 85 126 117 140 174 138 49 20 62 112 178 127 2 43 123 8 124 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.41 10 0.06 11 0.33 12 0.36 13 0.57 14 0.23 15 0.66 16 0.66 2 -0.57 23 0.37 26 0.36 27 0.36 28 0.18 29 0.5 3 -0.65 30 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.73 8 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 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 acceptor 1 7 donor 1 8 cation 1 8 donor 3 3 5 15 anion 3 4 6 16 anion 16 2 2 0 0 0 0 0 1 2