33363 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 8 7 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 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 15 15 16 16 17 17 18 19 20 20 20 17 20 12 14 4 5 21 22 6 23 24 9 25 26 7 8 10 27 11 28 29 30 31 12 32 12 33 14 15 16 34 18 35 19 36 18 19 37 38 39 40 41 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 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 40 41 -6.7039 -0.5068 5.6943 5.1703 7.2221 3.6637 2.9802 2.9849 7.7485 1.586 1.5906 0.8911 -2.5839 -1.1155 -3.168 -3.3537 -5.3471 -4.5587 -4.7446 -7.4494 5.3341 5.2983 5.5528 5.5535 7.6244 7.5875 3.5122 3.5206 8.8428 7.4263 7.3914 1.0501 1.0583 -0.5463 -2.5648 -2.909 -5.0224 -5.2965 -8.5103 -7.2705 -7.2663 0.6639 -0.9136 0.6941 -0.7435 0.7272 -0.7876 -0.8248 -0.7913 2.1535 -0.8666 -0.833 -0.8706 0.346 0.2326 1.6024 -0.8061 0.5591 1.7097 -0.6988 -0.5526 1.2112 1.2466 -1.2966 -1.2725 0.2065 0.1983 -0.8204 -0.7605 2.1533 2.7033 2.6908 -0.8962 -0.8363 1.1816 2.5058 -1.797 2.6923 -1.6325 -0.2816 -1.1502 -1.1205 0.0011 -0.0075 0.0271 0.0064 -0.0057 0.0026 1.2088 -1.207 -0.0266 1.2055 -1.2103 -0.004 0.0057 0.008 0.0242 -0.0148 0.0017 0.0223 -0.0168 -0.0206 0.9254 -0.8346 0.874 -0.8758 0.8709 -0.8937 2.1559 -2.1514 -0.0483 0.8635 -0.9109 2.1506 -2.158 0.0234 0.0404 -0.0293 0.0371 -0.033 -0.0185 0.8797 -0.9391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000825300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.3114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15285360643934478380 10299344 5 10519989274932118076 10595046 47 18411135796944015347 106641 1 18040436619912470505 10968037 39 18410572882273296943 11315181 36 18342459240976643321 11638347 137 16443340958422336040 11724838 91 18334857246539117340 12236239 1 17894911785416697091 12596602 18 18186800240516100833 12730499 353 17418373575819155910 13533116 47 17458902622216861722 13540713 5 15359409548125739954 13668630 136 12823289104965821829 13968360 50 17131837535034343686 14123256 10 16845574214784866896 14216079 64 9583530810903928528 14251764 18 17821730545870606708 14251764 46 16226047795313397475 14933364 13 18413109455239854020 15048467 5 18411699903024120492 15183329 4 12535632669878894956 15706992 2 18114474448295452348 15961568 22 18411140225615148940 18335252 98 18272093811986691679 19784866 240 9727637228619103462 200 152 16515685512215732023 20157964 124 18343023277409194822 20281389 69 18259983756605717908 20645477 70 16629967599028002319 20735858 18 16153423957092610362 21049683 271 18202281441977907705 21150785 3 17847061098977757524 21641784 216 16845305916831631600 21792961 116 17489596645322389126 220451 1 16128370454887561615 22224240 67 16877941659489666834 22896161 15 18410855473582905815 2297311 6 18131355172690475889 23559900 14 18410850001995122049 26918003 58 14273747230777556437 2838139 119 18342170112199886756 28498 318 9583526407902619040 2916195 48 18335420171313656240 300161 21 17749387044750645723 34797466 226 17917718998029666444 3545911 37 17132110234654142455 4072396 5 14779265311440916546 4073 2 18260834825660937802 4325135 7 18413670227085830228 445580 167 18342731953233737189 465052 167 11386368137062273296 542803 24 17632293445848889939 5758199 1 17821730546477307234 59682541 35 17822294625400706449 59682541 52 17703243845490964996 59755656 215 9655581807344439257 6438161 24 11455899032005417380 67856867 119 18114750446487266981 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 400.74 21 1.57 0.91 4.28 0.75 0 8.98 -0.09 1 0.01 0.69 -0.25 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 837.625 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 228.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 5 10 3 13 11 7 4 6 2 12 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.15 11 -0.15 12 0.18 13 0.09 14 0.3 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.63 20 0.28 27 0.15 28 0.15 32 0.15 33 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 4 0.14 6 -0.14 7 -0.15 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 9 hydrophobe 6 13 15 16 17 18 19 rings 6 6 7 8 10 11 12 rings 20 0 0 0 0 0 0 0 1 1