8927971 -OEChem-04192422503D 42 44 0 1 0 0 0 0 0999 V2000 0.9156 -0.4125 -1.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 0.3750 1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 -1.3561 0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -0.0770 -1.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -0.0949 1.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -1.8012 -0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4448 -3.0745 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -0.6309 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8268 -3.5698 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -4.2092 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 0.9395 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 0.9080 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -0.6959 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 1.8562 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 1.8386 1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8421 2.7751 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6697 2.7682 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 -0.3499 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 0.3085 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 0.6947 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 1.3965 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 1.5248 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 0.8868 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 -2.0516 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -2.8485 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -3.7827 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 -4.4882 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -2.8296 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -4.4593 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -5.1136 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -3.9380 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -1.4900 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -0.3454 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 1.8596 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 1.8413 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 3.5084 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2001 3.4950 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -0.6386 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 0.5866 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 1.7756 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6410 2.0201 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 0.7180 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 33 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 8927971 > 0.8 > 1 5 21 10 12 13 2 17 8 14 11 22 15 16 19 7 24 3 4 9 6 20 18 23 > 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 > 6 > 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 > 0 > 1 > 0 > 0 > 1 > 2 > 00883AE300000001 > 34.9295 > 45.781 > 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 > 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 > 963.427 > 247.9 > 2 5 10 $$$$