46947924 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 45 46 47 48 49 50 17 9 9 9 8 8 8 7 7 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 1 2 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 33 33 33 11 14 16 32 16 21 40 14 20 32 49 50 12 15 16 13 34 35 14 17 36 37 38 18 19 22 23 20 39 41 25 26 24 42 27 43 28 32 29 44 30 45 28 46 47 31 33 31 48 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 11 5 12 15 16 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7.0527 4.8531 5.8559 6.7979 -1.1014 1.1537 -3.3838 1.7157 -3.3827 -3.8957 -0.3645 -1.1763 -2.4884 -2.3835 -0.0417 0.9188 -3.7135 -3.8927 -4.7912 -4.5771 2.9895 -3.7184 -4.2413 -3.8926 3.6563 3.5783 -4.4158 -4.2412 4.9118 4.834 5.5008 -3.7103 5.5935 -0.8057 -1.219 -0.9583 0.5886 0.4727 -5.7825 1.362 -5.3939 -3.4461 -4.3807 3.1869 3.1241 -4.6871 -4.392 5.2804 -4.1562 -3.7676 0.487 2.2837 2.8576 1.4452 -3.401 -2.9587 3.4983 -1.2 -3.6768 5.1242 -2.337 -1.0287 -1.566 -2.8971 -2.7687 -2.2169 -0.944 0.4516 -1.7043 -3.0473 -0.7907 1.4292 0.8205 2.7758 0.2588 -1.4366 2.167 3.1447 0.662 -1.0336 0.0159 3.7957 1.7902 -0.3315 -0.5194 -3.0347 -3.6662 -1.9927 -1.2758 -0.6646 -3.6673 1.1333 0.0711 0.7546 -2.2558 2.4531 4.1688 -1.5467 5.4538 5.8555 1.5619 -1.8527 -0.0108 -1.3604 -0.0061 1.0609 2.4487 -0.3978 0.5942 0.9147 -0.658 -0.5962 -0.1846 0.1496 -2.0864 0.1125 -0.0632 -0.3945 0.3877 0.6995 0.0629 0.5851 -1.6938 0.2655 -0.5696 1.15 -2.0134 -1.0339 -0.115 1.6044 0.9719 1.2862 -0.8195 0.1635 -1.564 -2.6258 -2.0905 -2.6619 0.502 -1.1872 1.0551 1.5963 -2.4695 -1.4159 1.6895 -3.0255 -1.3533 2.4526 -0.0056 1.6073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC5E5400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.6626 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 2 18335713719333445836 10675989 125 17403735545828132641 10928967 22 8573555760287649649 11135609 149 16199327391105720828 11135609 201 18200308811101320817 11227688 84 10878547730670138629 11477941 20 17915163835954035623 12107183 9 18044923589991643010 12390115 104 18335147487797611646 12422481 6 17530959134350058708 12596602 18 17458619081302989010 12788726 201 18337959020449675082 13560911 43 18189896607131144865 13726171 33 18341341049560729712 13965767 371 17609221152350235503 14347329 18 18272088275609797480 14790565 3 18261391200251121310 14863182 85 7961365772566571943 15119646 57 16988284158429051441 15163728 17 18201446817856650623 15347590 135 18041007284424482163 15484559 13 14463528224810283186 15513586 35 17981043338295227641 15968369 153 17987221412464239305 16067689 391 16556240899706107788 16708801 149 18269540651001875848 16728433 281 18341349837982149764 16992779 147 17333383298973151073 18393751 57 18263093145820060307 18603816 31 11243074386333801008 19246450 95 17177964065920977690 19309040 13 17487620719737316957 19315092 285 12615335155432718733 20691028 202 18196939864160950457 21033650 10 18192174744270046342 21458453 9 13190915293495658212 21796203 349 17250086943642504195 22122407 14 18186522137669011656 22956985 138 16600987045928469235 23398203 216 18127709140409080201 23522609 53 17386017161365566662 23559900 14 18196096542963885590 2838139 119 18059844035646670570 3117164 225 18043236947354360778 397830 11 11386657368787136630 4144715 1 18335425655929689850 4197921 191 18260550073623439406 44280116 191 17120599215617100312 4616759 239 17461433913259439520 48014 12 18188219800496744964 5104073 3 17895185580770746218 5372103 7 17389073713359561821 550186 7 18272658977562859751 550186 72 18338795744888053703 57527585 21 18059279965170898813 6036956 94 18408605859829427725 6201320 215 18271523221692821480 6608658 132 18200023070774023599 9849439 229 18123480384397505773 9981440 41 18337386033801599147 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.62 16.47 5.67 1.7 25.3 2.95 -0.17 12.49 1.29 -8.56 1.29 0.05 0.96 -1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1384.431 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.2 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 195 79 81 88 203 213 228 221 107 159 141 44 140 230 202 98 126 186 205 170 209 197 171 174 48 175 231 218 219 163 194 136 67 151 19 224 149 226 95 109 101 83 176 91 161 89 70 73 9 113 152 99 153 102 96 210 198 217 49 173 196 167 110 157 62 32 215 204 212 227 69 5 208 100 206 143 150 158 105 229 201 142 52 92 155 46 144 87 25 41 200 65 146 4 104 68 45 223 29 33 168 66 108 180 137 97 84 51 214 220 187 74 56 118 178 75 148 160 177 125 132 169 225 165 90 78 28 82 183 115 116 50 61 57 86 93 162 71 60 138 55 182 184 147 111 117 77 36 58 192 76 72 130 179 80 164 59 31 103 191 123 39 172 18 166 216 27 94 63 207 106 139 188 119 24 1 21 114 85 121 185 120 199 124 22 211 64 10 156 181 3 34 129 145 133 6 23 112 11 154 127 8 53 122 30 54 193 42 37 47 222 38 40 7 128 131 43 35 189 15 26 20 13 12 190 134 17 16 14 135 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.8 11 0.34 12 0.14 13 -0.14 14 0.39 16 0.57 19 -0.15 2 -0.34 20 0.16 21 0.12 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 0.18 32 0.54 33 1.16 39 0.15 4 -0.34 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.36 50 0.37 6 -0.57 7 -0.57 8 -0.55 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 5 11 12 13 14 rings 6 18 22 23 24 27 28 rings 6 21 25 26 29 30 31 rings 6 9 13 14 17 19 20 rings 33 1 0 1 0 0 0 0 1 4