60191505 -OEChem-05122408403D 57 60 0 1 0 0 0 0 0999 V2000 -5.5084 1.7909 0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 3.4114 0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 0.7798 -1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9848 0.1595 -0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 1.5359 -0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 0.3245 -0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -0.3167 0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 0.5489 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -0.2879 -1.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6989 0.8985 -0.8126 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5972 -0.1496 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 0.8655 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -1.6397 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 0.6085 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 2.7023 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 0.2978 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 -1.9748 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 -2.5271 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 3.0850 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -3.1976 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 -3.7499 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 4.4050 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 -4.0851 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 -0.5174 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -0.0745 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 -1.1582 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0337 -0.2724 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4356 -1.3561 2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 -0.9132 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 0.8068 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 -0.4185 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 1.4387 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 0.2421 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -1.2333 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 0.2886 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 1.9239 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 0.2822 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 -0.1475 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -1.2744 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 -2.2743 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 2.3186 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 3.1618 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 1.5726 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -0.6697 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -3.4399 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 -4.4396 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 5.2078 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 4.6864 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 4.3521 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 -5.0322 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 0.4200 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 -1.5081 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 -1.8550 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 -1.0703 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4203 1.0827 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 1.7380 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9442 0.1298 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 43 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 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 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 60191505 > 1 > 1 50 46 26 9 44 37 30 18 11 40 49 13 39 8 45 38 14 35 34 31 3 24 48 47 6 16 17 27 19 36 2 12 32 41 7 23 33 21 25 43 28 22 42 4 20 29 5 15 10 > 40 1 -0.68 10 0.22 11 0.22 12 0.22 13 -0.11 14 0.28 15 0.57 16 0.69 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.28 39 0.15 4 -0.36 40 0.15 43 0.4 44 0.37 45 0.15 46 0.15 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.51 7 -0.55 8 0.22 9 0.11 > 9.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 4 6 8 11 12 rings 6 13 17 18 20 21 23 rings 6 24 25 26 27 28 29 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0396731100000001 > 114.8575 > 55.963 > 10622 236 17751053951713510362 1100329 8 18411699907456731777 11297750 10 18192416697284435213 11552529 35 18408877434831907946 12128747 34 17629486281310676190 12236239 1 18040998406193778076 12788726 201 18336269049930234674 12988421 55 17978792303456018097 13140716 1 18341896350636046045 13583140 156 17489576862381166454 13631057 29 18261109737858768602 13782708 43 17846790585829121870 14068700 675 18263074569136990766 14565420 104 17122843331902890713 14784336 7 18117571840943833860 14844126 61 18341604949916392595 14856354 85 18342176652827852222 14866123 147 18334857260442923395 15001296 14 18411136966046324376 15250474 111 17968363607544090586 15484559 13 13103148701911544848 15799311 1 18262529078906453834 17780758 139 18408876330655878746 17844677 252 18131345333057576936 20101258 96 18130220570821273321 20771845 35 17342636079861897811 20775438 99 16607706186834073187 21033648 29 16988548071220950680 21796203 349 17833582314956678171 220451 1 18040716961693152318 22956985 138 17761761158888896225 2303208 19 17489594476506238958 23522609 53 18041863743636556284 23559900 14 18044642329588534901 25147074 1 18040725791655211886 3178227 256 18338812143975777041 3610482 184 18187378614124531638 3633792 109 17973707096636721053 376196 1 17054713218815338141 4073 2 18411419480441634594 484985 159 18114179791948546555 497634 4 18186236247334019798 5104073 3 18338792420435829872 5171179 24 18055346096912836241 5372103 7 13541090909564947475 7226269 152 18341326700438781873 7288768 16 17200811999008643153 9981440 41 17774153483947016103 > 578.97 15.26 4.52 1.75 27.75 0.86 -0.04 -5.96 -0.41 -9.27 2.54 1.89 0.2 -2.2 > 1247.481 > 318.8 > 2 5 10 $$$$