4058 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 8 7 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 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 10 17 10 7 8 11 5 6 9 10 7 19 20 8 21 22 23 24 25 26 12 13 27 28 29 14 30 15 31 16 32 16 33 34 18 35 36 37 38 39 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 -1.9234 -1.0897 3.1581 0.2344 1.2868 0.83 2.6725 2.247 -0.2153 -0.9863 4.5081 -0.7881 -0.0479 -1.1962 -0.4561 -1.0303 -3.1368 -4.0667 0.9787 1.3868 0.8764 0.1809 3.357 2.6435 2.2622 2.6055 5.1997 4.8884 4.5448 -0.9344 0.3466 -1.6455 -0.3372 -1.3509 -3.611 -2.911 -5.0068 -3.5983 -4.2864 -1.2579 -2.0615 -0.9256 -0.5659 -0.7726 -1.2027 -0.2512 -0.7106 0.8976 -1.3896 -0.4735 1.5378 1.5775 2.8672 2.9068 3.5517 -1.9883 -1.7393 -0.2955 -1.843 -2.2948 -1.0538 -0.4538 0.8375 0.3407 -1.2841 -0.6859 -1.0114 0.6012 1.0223 1.122 3.3687 3.4375 4.5858 -1.6527 -3.0579 -2.2837 -2.053 -0.6708 0.3732 -1.6257 0.2214 -0.2567 -1.3787 1.0278 -0.9873 1.351 -0.1372 -0.6084 0.556 -1.2331 1.0663 -1.1248 1.1747 0.0791 0.1671 1.3353 -2.317 -1.6118 0.8976 1.9001 -1.8203 -0.8511 1.6517 2.2154 -0.2668 1.4315 0.7683 -2.1781 1.9648 -1.977 2.1149 0.1644 -0.7619 0.0948 1.21 2.274 1.4315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FDA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.0523 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 10382601 240 17905045107589721113 10764073 3 15693263900597701915 11086676 242 18341337789532423123 12788726 201 18334307461082763026 13132413 78 18196381531112365965 13134695 92 18265895946460374959 13294875 104 17338452502453094337 133893 2 17617641594241378895 13538477 17 18041833987627803530 13764800 53 18199457771462759424 14181834 199 17912642707383834879 14787075 74 17825666922479539730 14817 1 18268158564832416421 14955137 171 17767716070830985294 15163728 17 11958357251888665251 15490181 8 17549813391780487214 15852999 172 17761762971159308437 15906896 17 18121481476114832991 16945 1 18189901924247695053 17357779 13 18200859739161711949 17980427 23 17273980336203521399 1813 80 18269846461184014926 20097449 115 18337111284241805643 20388701 513 18341621369132714399 20510252 161 18408880720497603130 20600515 1 18129675229917468850 20645476 183 17905870497435540128 21041028 32 18337679731990794657 21330990 113 17701847438730343646 21524375 3 17549520930488436508 22112679 90 18194148337059732969 23419403 2 18129925892909626809 23557571 272 18413394224504090030 23598288 3 18266160748232169834 2748010 2 18053631884685399256 305870 269 17332808756448673193 3071541 236 18048580539351859512 3250762 1 17767138505125299223 4175511 71 18268155429812517843 4340502 62 17689718559030964357 576247 118 18264475342602757259 5845 1 18128514119847225661 6442390 28 17695084205633119225 6992083 37 17988080135646526471 7364860 26 17765723798964127803 81228 2 18265354835998974251 9981440 41 17412140354523420370 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 353.71 5.06 3.61 1.51 2.54 3.52 -0.11 -4.14 1.68 -3.51 0.14 -0.06 -0.05 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 735.021 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 16 14 7 12 19 11 6 22 5 3 8 9 21 10 13 20 4 2 17 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 10 0.66 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 2 -0.57 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.2 7 0.27 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 cation 6 3 4 5 6 7 8 rings 6 9 12 13 14 15 16 rings 18 0 0 0 0 0 0 0 1 1