54690469 -OEChem-04192403383D 50 53 0 1 0 0 0 0 0999 V2000 4.0041 -0.8083 0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 2.6105 -1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 2.6031 -1.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 1.4638 0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 0.4355 1.2075 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1829 -0.1083 0.8112 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1837 0.2595 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -1.3347 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 1.0627 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 0.7988 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 1.7881 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 -1.6013 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 2.1722 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -2.2012 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 1.5088 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -2.7295 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 -3.3249 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -3.5895 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 0.8761 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 1.2737 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 0.6272 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.6825 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0658 1.3255 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 -1.2940 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2647 0.7140 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2612 -0.5957 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5433 -1.2496 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 -0.3681 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 1.1771 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -0.5439 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 0.8131 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 0.0452 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 1.7740 2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 2.8371 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 2.7786 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 1.4419 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -2.0129 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -2.9427 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 -3.9947 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -4.4656 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 0.0259 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 3.0993 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 2.1388 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -1.2785 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 2.3475 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 -2.3163 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 1.2689 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7535 -1.0615 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3791 -0.8693 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5005 -2.3320 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 16 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 54690469 > 0.6 > 1 3 4 5 2 > 36 1 -0.36 11 0.62 12 0.08 13 0.3 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.14 3 -0.53 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.45 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.58 6 0.28 8 -0.14 9 -0.12 > 2.6 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 6 1 5 6 7 8 12 rings 6 21 22 23 24 25 26 rings 6 4 5 6 7 9 11 rings 6 8 12 14 16 17 18 rings > 27 > 0 > 2 > 2 > 0 > 0 > 1 > 3 > 034282A500000001 > 91.5061 > 36.99 > 10165383 225 18201154460239927032 11135609 99 16588015823491277570 11421498 54 18131075917473769481 11443803 9 18042978760497275388 114674 6 18337672997166310555 12035758 1 18057016079530817434 12107183 9 17695924232864711553 12422481 6 18196345114422325794 12596602 18 16702017617360603099 12623949 98 18059301946043951719 12730499 353 18273214201107355546 12778500 126 17417540086144246035 12892183 10 18059572447806371449 13150687 139 17825415083241773092 13402501 40 18338238159312641287 13533116 47 18060421283862763987 13583140 156 17702929371563697857 13911882 115 18411702071418512035 14211702 104 17896049896527739411 14251740 57 18411424990541459383 14790565 3 17979074108843997796 14863182 85 18411984671839872884 15250474 111 18198056079428022863 15324884 4 17762019222737510500 15361156 5 18115323193719694853 15419008 42 18045200667190166589 15927050 60 17473828801986870604 16990366 60 18120937209560397458 16992610 120 18119541084008537268 17492 54 18043842864845614894 1768 124 18340772645906235391 17909252 39 18270409265292910902 1813 80 17095527279827933413 18681886 176 18265616657490869968 19301679 30 18336557058263845913 1979834 28 18413105073845769505 20645477 70 18260550026331566733 21049683 271 18197787609691529206 21197605 99 18264492965302621875 21304303 282 16020602136102936756 21344244 181 17845672403893653102 21344244 246 18268165184479988910 21623969 137 18410855469251034851 22149856 69 18270977803848020211 22182313 1 18120635964700445692 22224240 67 18130212865422961472 22956985 138 18045492016081322026 23424784 1240 18261690246102934579 23559900 14 18266177232479539133 239999 70 18260547809743229370 25222932 49 17676759968172250579 3004659 81 17967254200226702981 3178227 256 18201995517815472234 32027 91 18049718521577212351 338550 245 18410855503516087927 3411729 13 17823142383331299476 3421961 26 18269557143691895759 427121 178 17846489374959967088 4340502 62 17988917899197868304 46194498 28 18261115149269291437 465052 167 18040428897841035736 5104073 3 18271242695512850313 58260988 521 18269259211323757746 6823239 73 18264491697901647263 9709674 26 18260837012088798387 > 533.06 14.16 3.45 1.41 29.32 2.44 0.45 1 4.58 -4.15 -1.93 -1.41 -0.25 1.65 > 1171.824 > 286.5 > 2 5 10 $$$$