52683193 -OEChem-04242410283D 37 40 0 0 0 0 0 0 0999 V2000 -3.0893 -1.3350 -1.3305 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.3709 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 0.4460 -0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 0.2870 0.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 2.7088 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 2.3362 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 0.0735 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 1.4894 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -0.3558 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 -0.8638 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -1.7032 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -2.2092 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -0.4718 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -2.6271 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -0.9706 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 -0.5875 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 -0.4229 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 0.3924 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7420 -0.4288 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7502 1.2309 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5982 0.4104 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 1.2302 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 3.3810 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 3.2591 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 1.9851 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 3.2288 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 1.7656 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 1.1328 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -2.0449 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -2.9476 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 0.2921 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 -3.6729 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -1.7212 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 -1.0663 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 1.8754 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6588 0.4211 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7918 1.8762 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 52683193 > 0.6 > 1 15 13 14 11 10 16 3 6 5 12 8 4 9 2 7 > 30 1 -0.08 10 0.03 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.11 16 0.33 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 6 0.28 7 0.08 8 0.28 9 0.08 > 3 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 16 17 18 rings 6 17 18 19 20 21 22 rings 6 7 9 10 11 12 14 rings 7 2 3 5 6 7 8 9 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0323E1B900000001 > 73.1015 > 35.608 > 10411042 1 17975691685440640378 10554248 39 18058439903748172253 10595046 47 18341891918182076983 10638233 991 18413671318577449717 10670039 82 16916801642688616641 10693767 8 18129671786361669702 10912923 1 18343298150652016803 12107183 9 17693098466136946259 12236239 1 18343580729345541191 12403259 415 17530959151524633167 12596602 18 18333734611672693555 12616971 3 18411691071923007367 12730499 353 18114186345408711650 12788726 201 17632305527571042185 13167372 99 18341051805225316433 13167823 11 18343295972871709999 13533116 47 18408602530912424011 13785724 45 17693943990273809254 13878862 14 18190438533409751389 13955234 65 17968370157242467322 14170010 4 18335416855915421482 14251764 75 17899145077109544756 14464042 87 18131355172216041064 14528608 73 18342174500891065493 15081414 286 18040154032750779620 15183329 4 17989210347911342253 15250474 111 18201140127412477087 1577012 14 18273214184344035545 17834072 33 18341609330645462319 17844677 252 18188490160202958037 18681886 176 17632571669720168706 19427546 62 18261394489943135458 20511986 3 18130211722903897953 20612939 158 18408603656278095522 21033648 144 18334565884758889543 21033648 29 17095231506794129551 21033650 10 15769232573749955419 21344244 78 18194099851670061418 22122407 14 18340500975896672713 221357 26 18408885101385396116 23081809 10 18202559567253965087 23522609 53 17988102044723129369 23559900 14 18343576322187337043 29717793 49 17917715682293827846 3004659 81 18059575750456763398 335352 9 18408608068116974070 34797466 226 15769770307696862153 397830 11 17677067836207993001 4073 2 18041565835708724067 44555599 121 18269277864182471585 474 4 18261110832858813428 497634 4 18338226172512209863 504579 68 18201428204037803639 5104073 3 18187361073082631930 542803 24 18343019982625907719 543358 83 18412545401485404738 543368 44 18342454902484901549 54446538 1 18342173341592851929 57091435 61 18057313097366632664 633830 44 18409444812654128590 67856867 119 18272078418190341714 8272917 22 18411420588173841022 90127 26 17749387010585878413 > 439.88 16.25 2.45 1.02 14.71 0.35 0.14 5.33 1.11 -4.18 -0.16 0.56 0.04 -2.1 > 958.712 > 239.4 > 2 5 10 $$$$