32626792 -OEChem-05052420453D 46 48 0 1 0 0 0 0 0999 V2000 1.5999 -2.7090 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 2.6219 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 2.6709 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -1.3409 -1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 1.5152 -1.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -2.2182 -0.3175 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5194 -0.6384 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 0.7008 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 -1.5096 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -0.8180 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 0.5716 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -1.4840 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 1.3981 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 -3.5009 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -1.5931 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 1.1904 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -0.7517 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -1.6146 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 -0.9743 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 0.4154 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 2.4512 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -0.0988 1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8775 -0.9615 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 3.1992 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -0.2038 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 3.6819 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -2.5267 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -0.8547 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -3.3077 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -4.0578 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 -4.1594 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 1.1723 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -2.6788 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 2.2727 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 -0.6595 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 -2.1784 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 -1.5770 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 0.8960 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 0.4932 2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8352 -1.0389 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 2.5573 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 4.0530 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6354 0.3064 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 4.3781 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 4.1973 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 2.8428 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 32626792 > 0.8 > 4 6 8 19 30 38 23 35 48 17 9 33 10 27 36 29 3 14 32 18 1 37 41 28 25 5 26 2 24 15 46 42 12 44 7 11 43 34 45 47 21 31 39 22 40 20 13 16 > 35 1 -0.57 10 0.09 11 0.09 12 0.47 13 0.47 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 0.06 25 -0.15 28 0.4 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 43 0.15 5 -0.54 6 0.51 7 0.11 8 0.12 9 -0.14 > 6 > 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 10 11 15 16 19 20 rings 6 7 8 10 11 12 13 rings 6 9 17 18 22 23 25 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 24 > 01F1D86800000004 > 88.3052 > 50.771 > 10688039 33 18040715887645522741 12293681 4 18114471148932349003 12422481 6 18048910440860663809 12553582 1 18263943157537020015 12633257 1 17988373636394211065 12788726 201 18335432291474235588 13004483 165 18335414703430164705 13140716 1 18192712469400411990 13965767 371 17912677646990481987 14790565 3 17470454400875111740 14840074 17 18336840795759906540 15042514 8 18191578662975319876 17980427 23 17632019757980222207 1813 80 17531246188425957014 20261772 1 18412547630425517538 20511986 3 18129931369230162787 20715895 44 18198632034494618881 20739085 24 18116718606734460316 21033648 29 18058150770380789424 21197605 99 18194690272656540369 2132832 1 17626650949818103255 22182313 1 18198630930176288438 23184049 59 18410018770698309383 2748010 2 18051983523719056078 350125 39 18410292549610726652 4340502 62 17977104561781556885 4409770 3 18263065678955556549 460360 51 18263646156617823702 5104073 3 18191564416969739632 5171179 24 17839187311829133319 5951187 136 14613802873020338457 653340 110 18341333271612209441 7064713 232 18060149721158707531 7471813 234 17197120169654051263 > 507.5 9.66 3.96 1.27 4.45 2.11 0.3 -1.5 4.34 -2.9 -1.3 -0.84 -0.1 0.01 > 1102.329 > 274.7 > 2 5 10 $$$$