219721 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 19 19 20 20 20 9 12 12 14 10 15 11 16 13 17 15 16 17 10 13 21 11 22 12 23 24 14 25 26 27 18 19 20 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 2 2 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 9 1 10 13 21 3 1 10 3 9 11 22 3 1 11 4 10 12 23 3 1 12 1 2 11 24 3 1 13 5 9 14 25 3 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 -0.4253 -0.338 0.8094 2.6081 -2.8217 -0.4317 3.5979 -3.433 -0.6462 0.7766 1.4753 0.4322 -1.5555 -0.9798 0.1617 3.6002 -3.4929 0.2787 4.7204 -4.3366 -1.0944 1.2348 1.7989 0.8683 -1.7383 -0.2468 -1.7677 -0.1866 -0.2399 1.3314 4.3556 5.137 5.5099 -5.069 -3.6999 -4.8723 1.5945 2.1992 -1.4311 1.2606 0.7362 -2.6298 -0.7657 -1.0989 0.2072 -0.2928 0.9139 2.0281 0.1733 0.9976 -2.5444 0.3229 0.0944 -3.6659 0.8217 1.0789 -0.2607 -0.5422 0.758 2.9949 -0.8458 0.4116 1.2934 -3.3753 -4.547 -3.9182 1.0009 1.7373 0.0659 1.5302 1.8464 0.5607 0.784 -1.4809 -0.611 0.3851 -0.4196 0.9252 -0.1163 0.8435 0.4662 0.2267 -0.406 -0.2852 -0.7709 -1.9275 -0.1414 0.4423 0.5796 -1.1287 1.3039 1.3312 1.3455 1.1934 -1.4413 -0.0163 -1.1288 -2.4922 -2.6282 -2.0739 -0.7405 -1.2787 2.3184 0.8767 1.3459 0.6573 1.7785 2.1317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00035A4900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.2346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.491 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 15410898461249882708 11132069 177 18335137591928853427 11578080 2 17392212723697084549 12403814 3 17822842199550542924 13140716 1 18192704777556915024 13172582 1 18334575792979330989 13583140 156 17024561517921543896 14178342 30 18337968830755846105 14223421 5 18050852121732019601 14787075 74 17702939378457189329 15209289 33 18271803561863735433 15309172 13 18411129238708217816 15502708 68 18340487772586513571 16945 1 18118964938653805477 18915476 22 18124302814514525261 20028762 73 17985549094397952079 20511035 2 17754759430220057457 21330990 113 18336274444018131596 21501502 16 17905041809181249652 22182313 1 18117273644930562269 23184049 59 18408886252151586840 23419403 2 15451627438871133968 23557571 272 17387420034332037677 2748010 2 18119515558235914612 3250762 1 17687461269636489148 4340502 62 18271815605574538971 465052 167 17676781971336784371 568465 68 18339089275653562585 633830 44 17846502504316671572 6992083 37 18191302891071710647 7364860 26 18055923086692549271 81228 2 17831837411572796194 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 364.64 6.34 2.98 1.35 1.49 3.38 0.32 -2.45 -3.74 0.2 0.73 -0.46 -0.31 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 761.319 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.01.18 1 136 41 122 151 140 106 124 60 26 155 103 94 61 146 147 129 110 104 102 78 42 22 38 105 44 109 59 139 134 157 64 141 131 47 86 37 75 55 62 160 144 130 18 153 21 36 89 137 70 116 13 87 72 45 149 4 12 81 96 135 19 100 101 90 142 154 50 49 150 51 66 143 35 67 126 148 114 29 115 54 128 161 127 88 156 56 85 25 74 159 84 107 27 113 57 132 162 65 99 117 46 73 48 93 68 15 30 97 125 77 43 40 119 82 95 98 23 33 16 92 83 52 7 108 20 28 118 133 32 2 53 80 138 71 9 158 112 123 111 152 91 58 5 8 31 121 79 63 14 39 11 76 34 6 3 17 120 145 24 10 69 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 15 0.66 16 0.66 17 0.66 18 0.06 19 0.06 2 -0.56 20 0.06 3 -0.43 4 -0.43 5 -0.43 6 -0.57 7 -0.57 8 -0.57 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 8 1 2 9 10 11 12 13 14 rings 20 5 0 5 0 0 0 0 1 1