56639542 -OEChem-03282415443D 47 50 0 1 0 0 0 0 0999 V2000 3.2962 1.3606 1.6189 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 -1.9690 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -2.4855 0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6420 -0.2073 -0.6035 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.8957 0.1008 -0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -1.6516 0.7032 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 0.0280 -0.1814 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2717 1.5042 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7191 1.8018 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4622 0.4927 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 -0.2469 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9897 -1.6210 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -0.7940 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -0.2852 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -1.1528 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -0.6779 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 1.0670 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 0.6797 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 1.5447 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -0.3706 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 0.9490 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 -1.5486 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -0.6370 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 1.9914 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 0.4062 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 1.7211 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 -0.5702 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 2.1639 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 1.6937 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8064 2.1540 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1188 2.5837 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4833 0.6623 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5106 -0.0589 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 0.3423 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2419 -1.3039 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4122 -2.1231 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -1.7378 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8182 -2.1470 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 1.0371 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 -2.2116 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 1.7754 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 2.5998 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -2.6057 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -1.6580 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 3.0282 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 0.1919 -2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 2.5367 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 22 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 13 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 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 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 56639542 > 0.8 > 3 61 53 24 10 81 64 21 70 66 17 40 18 63 80 11 79 37 60 55 91 83 45 16 78 71 54 26 86 72 65 1 35 29 13 76 19 90 74 56 4 48 9 89 27 52 2 87 43 22 44 88 92 39 49 68 23 38 46 36 59 33 77 15 30 7 101 82 57 99 41 47 93 14 98 32 96 100 95 69 34 20 85 5 8 51 25 75 84 62 31 73 42 6 50 67 28 58 12 97 94 > 33 1 -0.2 10 0.27 11 0.3 12 0.27 13 0.54 14 0.09 15 -0.15 16 0.12 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 39 0.37 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.55 7 0.27 > 5.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 14 15 16 17 18 19 rings 6 20 21 23 24 25 26 rings 7 1 6 16 18 20 21 22 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0360403600000003 > 83.5579 > 45.686 > 10 15 13767931247140942500 10299344 5 18411138026601637135 10638233 991 18409449197979255213 106641 1 8646487389540580388 10906281 52 18271539615023417915 11724838 91 10665233670150495352 11796584 16 15482664714892358750 12166972 35 17917710245102920161 12236239 1 18343862208738421641 12730499 353 17458064842017627370 12788726 201 17917716746997383200 13533116 47 18261109621915750842 13782708 43 15122932033051688965 13914758 101 12535356675407086627 13955234 65 17023454249640802626 14251752 14 17275106120040596029 14251757 52 17240478092224593413 14251758 9 16056878031332879637 14347424 109 11167939148192812758 14461889 52 13045945715506842449 14790565 3 18338798910120974721 14849402 71 18337115661336434193 14933364 13 18343021095228081225 15183329 4 17917996062032759185 15188451 53 12463580547645002868 15461852 350 17774995792592596517 15475509 8 18272098187925474045 1577012 14 18413105053151784617 19319366 153 17968087608186530298 19377110 9 13262396686967830969 20567600 234 12613038318428183748 21150785 3 18409733984343712669 21304304 249 10591768679839034932 21521721 280 17894635842130906763 22061861 79 13830130585628029417 22079108 93 14273455894355597512 221357 26 18131353012090161832 23081809 10 18410567380040635927 23522609 53 18339943531864652793 23559900 14 15338827724538162850 25147074 1 18270407066612540832 255183 451 17982739572054424718 29717793 49 16487256582069359256 3004659 81 18342738494969938982 34797466 226 16732707133752857142 394071 54 17095528434831433276 397830 11 16371307622154233561 4073 2 18113902697416101763 4340502 62 13406792229271511632 59682541 35 11458431262480346460 59755656 215 15698005102337500205 6328613 192 18409452492377173249 70251023 43 17605549939170721154 9996256 80 18271801346393957191 > 512.24 20.72 2.1 1.27 25.15 0.19 -0.22 -2.84 -6.05 -0.87 0.39 -1.71 -0.17 -1.53 > 1099.118 > 283.4 > 2 5 10 $$$$