53384786 -OEChem-03282413193D 50 53 0 1 0 0 0 0 0999 V2000 3.6983 1.4517 -1.4888 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -1.8050 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 -2.4931 -1.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3411 -0.0204 0.4885 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5900 0.2246 0.7425 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -1.5993 -0.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 0.2235 0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9532 1.7196 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3995 2.0559 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1555 0.7443 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9315 -0.1233 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7045 -1.4324 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1555 -1.6320 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -0.6498 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.1595 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -1.0542 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 1.2028 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -0.5991 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 0.7725 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 1.6653 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -0.4569 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.8972 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -1.5563 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 -0.8374 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 1.8592 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 0.1267 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3082 1.4755 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -0.3267 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 1.9463 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 2.3296 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 2.7998 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4889 2.4729 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2131 0.2521 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1718 0.9276 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -1.1931 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 0.4219 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 -1.8969 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 -1.9701 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 1.1383 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3938 -1.1265 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8447 -1.2747 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3581 -2.6995 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -2.1215 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 1.9360 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 2.7327 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 -2.5284 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 -1.8868 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 2.9206 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 -0.1758 2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 2.2298 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 53384786 > 0.8 > 3 49 70 13 61 6 30 93 54 48 88 66 109 81 46 55 107 15 77 113 35 82 102 63 106 10 24 16 27 90 91 96 62 79 12 83 89 4 92 18 52 51 67 44 32 76 110 95 42 1 69 101 80 97 112 47 28 39 5 60 31 72 43 71 50 17 45 22 11 87 84 40 99 20 111 74 58 75 14 73 33 57 105 34 9 25 21 19 59 64 7 65 85 103 56 26 53 68 86 38 98 23 2 104 37 108 78 8 100 94 41 29 36 > 33 1 -0.2 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.09 22 0.1 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 39 0.37 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.27 > 6.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 7 1 6 18 19 21 22 23 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 032E965200000003 > 80.8699 > 45.686 > 10 15 18409728503907505344 10165383 225 18130506427651069624 11719270 70 18409450284416122359 11796584 16 15575011567317994506 12166972 35 18410864278345503697 125118 31 18341896255661748417 12516196 113 18272371975300686241 13073987 5 18201445744568325145 13533116 47 17988366971011194566 13692114 37 17676208021677635539 13782708 43 17168148957532392715 13835254 42 17774732956666642352 13914758 101 17022897948481292869 14170010 4 18341615927393378093 14251764 18 17822292413439736308 14347424 109 17748821939167156132 14461889 52 18411138069029629771 15142383 8 17095517375258912628 15183329 4 17022906739783371681 15352257 5 10665236934109914985 15419008 42 18119238468457834655 15419008 91 18335968801656891061 1577012 14 17676779733764818485 1979834 28 18342741810805998206 20157964 124 17988644082274602622 20511986 3 18202271511580443647 20567600 234 18131067156125178296 21130935 74 18342463604041475923 21315759 40 15864072092060570499 21792934 111 18338508638951001880 21859007 373 18041830702083818037 220451 1 12751243584444791061 22149856 69 18200049373528134609 23081809 10 16805614672133609735 23522609 53 14130205931900363727 3004659 81 17894642439401075132 3383291 50 18040722498033130907 34797466 226 16200159806558465996 4072396 5 18409166615122171028 4073 2 17676779780439518971 4325135 7 13183017423752793281 4340502 62 18202283610904113086 465052 167 12324239443541744000 5104073 3 18341901731950259857 6441014 3 17259066190875737134 > 532.82 22.7 2.16 1.29 26.84 0.05 0.29 0.7 7.55 0.04 -0.43 -2.09 -0.05 1.69 > 1138.076 > 296 > 2 5 10 $$$$