119590 -OEChem-04262415213D 53 55 0 1 0 0 0 0 0999 V2000 -0.4789 -0.9192 0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 -1.7170 -0.3762 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -0.2825 0.6783 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4635 -1.6116 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -1.0215 -1.3765 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5280 -0.0509 -0.0921 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8855 -0.6022 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 0.7645 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 0.2776 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -0.2885 2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 -1.9917 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 -2.8956 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 1.3672 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -0.8302 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 2.1198 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 1.9068 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 -1.7873 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 3.4137 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 3.2000 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 3.9536 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 -0.3534 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 -2.6515 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 -1.6844 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 0.0755 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -1.5012 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 0.7775 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 1.7913 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 1.0198 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.0819 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 0.7206 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 -0.9017 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 -0.6927 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -2.7840 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -1.1769 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 -2.3735 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 -2.8802 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -3.7518 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -3.1195 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 0.1833 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -1.0715 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 1.7698 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 1.3296 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -2.8041 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 -1.5660 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 4.0004 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 3.6159 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 4.9592 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 0.3127 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 0.0752 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5405 -0.3415 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1752 -2.4114 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -3.6770 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8752 -2.6442 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 119590 > 0.8 > 1 2 3 > 18 1 -0.56 13 -0.14 14 0.28 15 -0.15 16 -0.15 17 0.27 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.27 22 0.27 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 6 0.42 > 6 > 5 1 1 acceptor 1 2 cation 3 4 11 12 hydrophobe 6 13 15 16 18 19 20 rings 7 3 4 5 6 7 8 9 rings > 22 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0001D32600000001 > 110.1456 > 25.371 > 10064457 181 17477207128634622528 10165383 225 16533174666099968681 104564 63 18269563745225096863 10863032 1 17980474569315169666 11578080 2 17845358986427432520 116883 192 18267586814617846319 12035759 4 18117587126162214828 12553582 1 18337968847603821539 12788726 201 18337119955527549067 13004483 165 18410849937064314123 13134695 92 18270388520875074229 13140716 1 18412825755216870155 13681431 1 18195824070163851333 14178342 30 18048020879913541202 14347329 18 16735485531934805133 14790565 3 17905609156844494285 14955137 171 17981327012432291816 15210252 30 18187653539128527021 15309172 13 17400084067495627104 1601671 61 18269556207399405653 16752209 62 18046617915771106673 16945 1 17619068335733700222 17357779 13 18201147793991689077 17492 54 17901123119770349252 20600515 1 18336542819318410550 21033648 29 17418371420178168219 21421861 104 18043529404461908923 21452121 99 17981324491223074924 21501502 16 18263936427840192798 22182313 1 17345188888411515062 2255824 54 17977103779912243031 23419403 2 17102788544358644908 23557571 272 18341887433750858390 23558518 356 18117281359008388682 25147074 1 17969797280707082158 283562 15 18408891720046037154 3380486 145 17841111680330663957 350125 39 18411980231292191952 394222 165 16951413315738732604 54040823 5 18266466583957376118 5939293 188 18051126192290697953 6442390 28 17550686417294067177 6443956 14 18268431402962385625 70251023 43 18269012950140471294 7164475 11 18264210223051641262 7364860 26 17981046637209853773 81228 2 18337118843336864945 9981440 41 16764160807428487618 > 441.9 6.48 4.26 1.44 5.8 3.4 -0.21 -6.96 0.33 3.18 -0.3 -0.77 0.47 -0.23 > 935.737 > 254 > 2 5 10 $$$$