8927971 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 8 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 13 20 23 6 13 32 8 11 33 8 12 7 8 24 9 10 25 26 27 28 29 30 31 12 14 15 18 16 34 17 35 17 36 37 19 38 20 39 21 22 40 23 41 42 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 6 3 7 8 24 1 1 18 13 38 19 39 20 2 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 0.9156 5.0056 0.3092 -2.5526 -2.2724 -1.013 -1.4448 -1.9629 -2.8268 -0.4286 -3.3396 -3.1475 1.1621 -4.1773 -3.8235 -4.8421 -4.6697 2.4573 3.3992 4.6642 5.6481 6.6893 6.2501 -0.9711 -1.495 -2.8442 -3.0997 -3.6043 -0.3095 -0.7531 0.5541 0.5855 -2.4466 -4.3094 -3.6962 -5.5054 -5.2001 2.604 3.2182 5.6375 7.641 6.6803 -0.4125 0.375 -1.3561 -0.077 -0.0949 -1.8012 -3.0745 -0.6309 -3.5698 -4.2092 0.9395 0.908 -0.6959 1.8562 1.8386 2.7751 2.7682 -0.3499 0.3085 0.6947 1.3965 1.5248 0.8868 -2.0516 -2.8485 -3.7827 -4.4882 -2.8296 -4.4593 -5.1136 -3.938 -1.49 -0.3454 1.8596 1.8413 3.5084 3.495 -0.6386 0.5866 1.7756 2.0201 0.718 -1.8652 1.0829 0.1697 -1.1071 1.0978 -0.2151 0.556 -0.0325 0.1107 0.3641 -0.6299 0.7486 -0.6975 -1.2663 1.5557 -0.4477 0.9385 -0.0428 -0.7351 -0.1816 -0.8131 0.1368 1.2734 -1.2846 1.6296 -0.9636 0.6416 0.324 -0.6956 0.8902 0.7628 1.1385 -2.0771 -2.3423 2.6336 -0.8998 1.5483 0.993 -1.7705 -1.8255 0.009 2.2498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00883AE300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.9295 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18059861683271768336 10319688 45 17765711708626909110 10319688 77 17050186980568714902 10319926 262 16081945711051152881 105312 117 18412829083732134932 10692045 39 18265329500425219554 11049842 53 18116460114439429294 11135609 201 18272376322187522145 12107183 9 18189605065510838690 12390115 104 18410866455260471791 12553582 1 10591755455417953053 12596602 18 17022907848001635080 12633257 1 18187364354928256180 12788726 201 17901122015584159982 13103583 49 14634877405093839973 13540713 4 18199773408536301870 13583140 156 17988359399184428454 14068700 675 17975406129432303751 14142880 1 18333731334343770663 14251764 30 9150878495110322460 14251764 38 18057034925230334880 14565420 104 18195543493283647241 14950920 106 15719685328364835068 15513586 35 17316506172721315860 15842332 3 17315373663212719478 16120349 189 18260545576634964749 17780758 139 13479131280847980661 17844677 252 18194689392018965416 17980427 26 18196925570087738383 19784866 34 18268432339407752537 21033648 29 18336277746885210924 21304303 282 18339347635428075039 21401589 2 18271536325009514569 22950370 63 9222936102053634157 22956985 138 16393240971857527762 2303208 19 12613022887185897000 23522609 53 17604162519027232100 23559900 14 18129386995417089390 23929065 36 18126828615766940106 270888 7 18341332171953135305 283562 15 18337669828055556275 2838139 119 17703503299252937672 4144715 1 18266185114245622136 5104073 3 17968928817066398040 5219985 9 17977668942054201995 53917941 68 18411975850072141823 57634706 229 18199490829562611504 5969126 39 18057034929609620439 6327066 14 18334288734898869221 633830 44 17914062993123533871 6371380 46 18265341599654255286 77188 2 17401208270985671159 7808743 9 18409729564622080576 9981440 41 18335704914518088027 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 14.3 4.07 1.29 24.15 4.51 0.01 -15.16 -2.18 -5.9 -0.68 -0.25 -0.51 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.427 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 21 10 12 13 2 17 8 14 11 22 15 16 19 7 24 3 4 9 6 20 18 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 11 -0.15 12 0.23 13 0.62 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.11 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.01 3 -0.73 32 0.37 33 0.27 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.48 8 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 3 7 9 10 hydrophobe 5 2 20 21 22 23 rings 5 4 5 8 11 12 rings 6 11 12 14 15 16 17 rings 23 1 1 0 1 1 0 0 1 2