54688564 -OEChem-04162401093D 50 53 0 0 0 0 0 0 0999 V2000 8.0633 -1.0512 0.1267 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 2.9059 -1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -1.5290 0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 0.5920 -1.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 -0.1011 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 0.0791 0.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 1.1668 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 1.4092 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 2.8738 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 2.1344 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 3.5422 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 3.4821 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 1.8693 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -1.1443 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -0.4260 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 0.6640 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 -1.7560 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 0.4440 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8115 -1.6968 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -2.3835 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 -2.2654 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 -2.9521 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 -0.2093 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -2.8930 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -0.1392 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 -0.5640 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 -0.4240 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.8488 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7527 -0.7788 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 1.0579 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 0.8708 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 2.9387 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 3.4001 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 4.5863 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 3.0419 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 4.2363 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 3.7628 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -0.7574 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -1.9510 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 2.6187 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1529 -1.2180 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -2.4490 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 0.0077 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8086 -2.2207 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -3.4426 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0649 -3.3363 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.1281 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -0.6225 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 -0.3697 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -1.1249 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 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 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > 54688564 > 0.8 > 1 18 5 23 21 7 2 16 20 12 14 9 24 8 22 17 15 13 11 6 3 10 19 4 > 38 1 -0.19 10 -0.14 12 0.14 13 0.08 14 0.44 15 0.62 16 0.03 17 -0.14 18 0.62 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.57 4 -0.57 40 0.45 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.47 50 0.15 6 -0.55 7 -0.03 8 0.14 > 5.8 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 donor 6 17 19 20 21 22 24 rings 6 23 25 26 27 28 29 rings 6 5 7 10 13 15 16 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 03427B3400000001 > 79.0421 > 40.617 > 10411042 1 18265336278094147779 11101153 10 18264773327835258412 11265709 11 18337390547384224767 11545043 162 18131066026801772898 11607047 403 16980663743483382721 12166972 35 17604430828974216095 12236239 1 17313399876927593524 12422481 6 17632307816767557135 12597179 24 18058167211357154375 12788726 201 18336557108669219135 13004483 165 18198620124265223317 13140716 1 18263943153696402641 13540713 5 18263664994265814653 13583140 156 17703782592464915406 13782708 43 18131069334074939374 14068700 675 18339075003572014359 14294032 229 18337956659025063073 14347332 77 18410574015221542614 14508225 48 18261106426454808085 14556957 393 17676497146259144750 14844126 61 18411139126081519361 14910302 57 17845675671725468007 15131766 46 15361121439862633893 15183329 4 16009016298481148094 15188451 53 18343014519443565294 15361156 5 18043551434119218446 15420108 30 18048312241910222457 16087824 20 18337671911826610989 16992727 255 17823682102513291277 16993089 31 16415218762435370660 17349148 13 18113619014335362530 17686467 74 18337951324669880680 18222031 100 18337953501822653854 18927931 339 18411423912262016271 21033648 29 17774989164766786952 21236236 1 18409168796416814200 2132832 1 18260269693431308252 21424621 283 17628366965452295593 21703447 108 18266451195406105136 23081809 10 17967819332487552394 23522609 53 17971222299374855596 23536364 44 18188755233089994711 23622692 118 18410293652710297245 23929065 36 18340188739984366641 25147074 1 18114759199625380380 255183 313 18198361589020519257 3380486 145 18268449965674064921 3633792 109 17385998516100112094 397830 11 17917138490576902456 463206 1 18191583271027823051 484985 159 18409719665334425967 5028188 123 18262527997265467470 504579 68 17968388913728100198 5080951 261 18268126726229431621 5104073 3 18413382138709128592 5171179 24 18200024178675600097 57527295 17 12973876065669469841 5924683 9 18411416211079433225 5969126 39 18411695512855433261 7471813 234 18265331888205061157 > 561.96 15.9 3.93 1.36 28.35 2.27 -0.08 -10.96 1.07 -8.81 -1 0.19 -0.3 -1.75 > 1230.925 > 302.7 > 2 5 10 $$$$