5363146 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 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 13 8 14 13 14 6 13 14 9 10 15 11 12 16 17 18 19 20 21 22 23 24 25 26 27 28 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 5 -1 13 6 14 -1 2 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 -2.7497 2.7504 -1.7066 1.7071 -0.5167 0.5172 -3.9184 3.9181 -5.0484 -3.5921 5.0484 3.59 -1.6521 1.6527 -4.2284 4.2286 -5.9679 -5.251 -4.7748 -4.4938 -2.8719 -3.154 5.9673 5.2523 4.7743 4.4912 2.8697 3.1515 -0.3897 0.3862 1.6531 -1.6563 -0.3507 0.3475 0.1342 -0.1331 -0.8776 0.4576 0.8777 -0.4458 0.4269 -0.4301 1.047 -1.0498 -0.5038 -1.1048 -1.8243 0.7551 1.2755 -0.4109 0.5073 1.0972 1.828 -0.7394 -1.263 0.4264 -0.4645 -0.4682 -0.4715 -0.4614 -0.4641 -0.4674 0.1762 0.1779 0.0617 1.6263 0.0572 1.6299 -0.4667 -0.4656 -0.3477 -0.3389 0.5221 -0.9904 0.5404 2.1717 1.7213 2.1311 0.5216 -0.9963 0.5285 2.1785 1.73 2.1278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051D5CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.1661 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 32.588 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12251169 10 17989208170346689829 12815109 37 15647050477667876868 12932764 1 17346020191630579236 13081056 2 15410894067461246658 13897977 58 16845578617073649913 14123238 8 18410575101842948109 14252887 29 18041001709292543530 14445660 50 18059863843988249895 17834072 33 15554439717457380829 18186145 218 16200420373977024136 1986462 14 10447917382863860637 200 152 17385720305514667859 20279233 1 17603311444743640763 20432913 95 17240484697430256537 20645477 56 15913330199746559965 20645477 70 16660913401405526514 20871999 31 11743536817753481573 21501925 9 17313105241664250700 22485316 2 15647052668101204480 22854114 59 18273214196537756534 23402539 116 17894905243949260455 23402655 69 8142096342428945727 26918003 58 16877661279355115345 4047638 21 15985100834482641242 42 15 16660360359703903018 449060 50 16415483752995080957 522135 26 12391517477339058676 9882013 296 18410575067483209921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 254.67 10.94 1.12 1.11 0 0.6 0.03 2.67 -0.2 0.04 -0.06 -0.04 -0.12 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 489.858 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 120 138 37 8 113 94 114 28 33 112 40 66 130 84 23 9 4 82 38 182 157 65 35 79 181 5 141 15 178 161 29 135 41 117 56 13 74 77 92 167 64 95 143 148 166 48 3 121 81 31 67 156 91 140 144 14 164 179 2 131 26 34 69 47 96 128 152 132 25 52 149 72 68 139 70 168 110 89 71 125 145 111 7 159 83 45 101 50 160 106 53 150 73 55 124 129 49 85 123 99 118 162 151 32 104 176 27 102 100 109 122 78 21 126 36 170 57 46 180 17 137 10 116 107 98 80 76 97 39 62 42 177 12 75 90 154 155 119 174 105 18 43 20 93 169 87 22 58 59 63 183 173 86 60 6 16 175 11 165 103 30 127 136 153 51 24 142 184 88 54 61 19 147 134 146 158 133 163 44 171 172 115 108 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 13 0.93 14 0.93 2 -0.43 3 -0.57 4 -0.57 5 -0.21 6 -0.21 7 0.28 8 0.28 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 6 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 7 9 10 hydrophobe 3 8 11 12 hydrophobe 14 0 0 0 1 1 0 0 1 1