239008 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 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 33 3 4 7 14 5 15 16 6 17 18 8 19 20 9 21 22 23 24 10 25 26 11 27 28 12 29 30 13 31 32 34 35 36 37 38 39 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 1 1 1 1 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 0.0593 -0.0122 1.2508 -1.2585 2.579 -2.5848 -0.0151 3.768 -3.775 5.0943 -5.0974 6.2756 -6.284 -0.0311 1.2617 1.1819 -1.2057 -1.2494 2.5949 2.6846 -2.5888 -2.7058 -0.9154 0.8281 3.7579 3.6727 -3.6647 -3.7846 5.2066 5.1023 -5.2068 -5.1013 0.9666 6.3152 7.2136 6.2103 -6.2218 -6.3275 -7.2187 -2.1973 -0.1807 0.4126 0.392 -0.0034 -0.0466 -1.7179 0.6059 0.6141 0.2155 0.2165 0.8459 0.8434 0.1484 0.1507 1.508 1.4882 0.1054 0.3139 -1.0931 0.2161 -1.1321 -2.1296 -2.1284 0.2702 1.6985 1.7048 0.3231 -0.8748 0.5346 -0.8741 0.5304 -2.0535 0.5235 0.5527 1.9385 1.9361 0.5216 0.5468 -0.8603 0.4929 -0.1822 -0.2215 0.4557 0.4097 0.4765 -0.2928 -0.2911 0.359 0.3647 -0.361 -0.3496 1.5398 -1.2478 -0.1427 -0.196 -1.2809 1.505 0.4425 1.4742 0.3375 0.9395 1.0407 -1.337 -0.3035 -0.257 -1.3487 0.3507 1.4078 0.3515 1.4149 -1.1774 -1.4064 0.1208 -0.3404 -0.3284 -1.395 0.1363 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003A5A000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.4694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 16877662370751698540 12714333 28 18201999923876793993 12815109 37 9511462221068857544 13533116 47 17632580397468461950 14123238 8 15769777952723019336 1420 363 9367348141321521320 14252887 29 11819270023154358241 15048467 5 15647055975537440692 15501527 16 18335422400043019248 17834072 8 17418093230334129408 17834076 25 18413388734955747361 18006028 8 8286201643199812434 187816 3 17561085812811448944 200 152 11023832760377988288 20281389 69 17967529073875940772 20605781 2 18410855460217982008 20621476 66 18408326592175028973 20645477 56 18411135874907515216 20645477 70 16486706771048534132 20767249 213 18113056047180927505 21054139 6 18272077345308867743 22224240 67 18186801396537413107 23402539 116 18202278130145957332 23402655 69 18272365327134222221 23536379 177 15195571186329326353 23559900 14 17703504506618406296 293599 30 18411417319196878200 366044 4 18413389843162856746 42630746 31 18271806770415834926 42788 4 17967813851080855424 474229 33 18409449193768300515 81539 233 18334012752948043775 8209 1 18408040714656321348 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 261.66 14.43 1.32 0.77 0.07 0.86 -0.03 -6.97 -0.68 -0.01 -0.24 -0.01 0.12 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 467.354 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 113 125 106 121 116 12 163 16 87 151 145 153 79 42 70 10 155 169 43 8 136 135 104 164 159 123 109 24 110 150 177 139 45 173 137 50 17 161 122 6 95 99 15 89 9 112 88 4 53 140 19 126 118 1 167 46 94 21 149 86 102 170 60 5 61 157 107 138 176 80 49 127 48 160 25 93 23 57 120 129 32 35 154 103 51 55 178 7 38 44 111 141 166 105 148 162 28 165 117 18 144 82 142 175 147 68 27 71 152 40 84 34 92 172 52 3 64 108 171 132 179 81 77 14 37 11 85 158 115 39 114 58 75 100 168 63 134 22 91 13 65 56 72 174 146 101 128 47 130 124 98 59 76 26 41 96 36 119 73 33 30 143 78 29 66 90 133 131 62 67 20 74 156 97 69 54 83 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 3 1 -0.68 33 0.4 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 13 0 0 0 0 0 0 0 1 1