69672812 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 24 25 25 25 9 25 6 10 7 10 12 20 6 7 11 8 9 15 16 13 12 14 26 17 14 27 28 18 29 19 30 22 31 21 32 21 33 23 24 34 23 35 36 37 38 39 40 41 42 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 40 41 42 0.2024 0.1783 0.8522 2.6765 -1.4807 -1.1013 -0.4364 -2.0498 -0.777 1.0896 -2.8244 2.4716 -2.111 -3.136 -2.5028 -2.51 3.489 -3.4161 -3.4232 3.9647 -3.8763 4.801 5.0521 4.1968 0.6709 -3.646 -2.3538 -4.1727 -2.1535 -2.1665 3.3107 -3.7689 -3.7817 -4.5874 5.6266 6.0713 4.7538 3.2485 4.762 1.451 -0.1417 1.1002 4.1642 -0.8317 1.4794 -1.5849 0.9247 -0.4135 1.8627 -1.5073 3.212 0.1532 1.337 -0.2499 3.63 2.6917 -1.9812 -2.0866 0.6895 -3.0345 -3.1398 -1.9948 -3.6138 0.2292 -1.1371 -3.4674 4.6688 0.6267 4.6883 3.0142 -1.5407 -1.7289 1.7588 -3.4035 -3.5909 -4.4338 0.9337 -1.5082 -3.8042 -4.0141 -3.7245 5.4083 5.1583 3.8653 0.2349 0.0132 0.1177 -0.0073 0.0831 0.026 0.1288 -0.0244 0.1868 0.0604 0.0953 0.0507 0.1993 0.1534 -1.2556 1.1581 0.0984 -1.3045 1.1094 -0.0181 -0.122 0.0853 0.026 -0.0829 -1.0119 0.0605 0.2459 0.1633 -2.1864 2.1258 0.1445 -2.263 2.03 -0.1599 0.1211 0.0151 0.7972 -0.1117 -0.9844 -0.8112 -1.5582 -1.6188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04271F6C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.2169 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.64 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17038376593768236930 10411042 1 18339079422677195563 10616163 171 18340769252291104574 10940486 97 18046358431591610582 1100329 8 18409732876706711825 11045515 52 18261667181389355549 11552529 35 18060423525097344458 11578080 2 17417227940410598563 12553582 1 18195814187328461470 12788726 201 18336253562235792187 13004483 165 18341600538589334343 13140716 1 18412829092264404760 133893 2 16227763106324722294 13544653 18 18336546143718439494 13583140 156 17774986978623352946 13690498 29 18197799747084556678 138480 1 15889121865453304219 140371 6 18192151718485901858 14508225 48 18339347660828022309 14790565 3 17980204088875345761 14844126 61 18410847737920129506 14866123 147 18194398884114881427 15042514 8 18338521824537387595 16087824 20 18339360770060349861 17492 89 18410293593214296810 1813 80 18056496151162142767 19591789 44 17545320778853481250 20101258 96 18338527429179513200 20775438 99 17691915619074707781 21033648 29 17835224655233337264 21049683 271 17683533101158367663 21065198 57 18267585711354531010 21133410 171 17543853136895392010 21478907 32 18411416232997816443 21583282 1 17678769884313763301 21703447 108 18268973402392768538 23558518 356 18261119534816347042 23559900 14 18194389220437653233 3091708 16 9061785063763787457 3421961 26 17978794837333060171 44062 13 18197503926758860142 5104073 3 18341325618470930138 5309563 4 18267025152981280794 5364581 5 18197754684598345498 59025328 239 17484485135591414095 613672 6 18194665171828802930 6138700 20 16755506310646474670 70251023 43 18194394722502340707 7164475 11 18409733967422358422 79837 15 17980485555229401739 81228 2 18338780265657477841 9709674 26 18198906907716426086 9981440 41 17615408056718716601 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.68 8.5 6.27 0.9 9.16 4.32 -0.1 -8.86 0.04 -4.14 -0.64 -0.71 -0.4 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1105.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 3 5 8 4 6 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.62 11 -0.15 12 0.31 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.17 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 6 0.31 7 0.31 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 2 3 10 cation 6 2 3 5 6 7 10 rings 6 4 12 17 20 22 23 rings 6 5 7 9 11 13 14 rings 6 8 15 16 18 19 21 rings 25 0 0 0 0 0 0 0 1 1