4033236 -OEChem-05052417043D 40 43 0 1 0 0 0 0 0999 V2000 0.0051 2.4362 -1.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -1.4661 -0.4069 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1663 -0.5843 -0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 1.9368 -0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.0446 -0.7787 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3673 0.2907 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 0.8811 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 1.6675 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -0.2518 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 0.9969 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -2.3189 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -1.8012 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 1.1533 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 1.4410 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 -3.6533 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -3.1220 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 2.0081 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 2.2959 1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -1.1908 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 1.3136 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -4.0546 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 2.5795 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -0.8820 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 0.3688 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 0.0423 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -1.9501 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -1.0531 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 0.7117 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 1.2449 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 2.8445 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 -4.3705 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -3.4229 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 2.2286 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 2.7421 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -2.1701 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 2.2861 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -5.0939 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 3.2453 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -1.6180 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 0.6065 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M CHG 1 2 1 M END > 4033236 > 0.6 > 1 8 12 17 5 9 16 10 13 6 7 2 11 4 3 15 14 > 39 1 -0.57 10 0.12 11 0.21 12 0.21 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.21 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 0.69 6 0.39 7 -0.14 8 0.63 9 0.18 > 3 > 7 1 1 acceptor 1 3 acceptor 1 4 donor 6 2 11 12 15 16 21 rings 6 3 4 6 8 9 10 rings 6 7 13 14 17 18 22 rings 6 9 10 19 20 23 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 003D8AD400000001 > 79.7748 > 35.554 > 10090160 65 18268710516166298665 10382601 240 17833841473525190817 11552529 35 18269831072817132194 11578080 2 17486205918575253961 121448 382 18131351886966777945 12160290 23 18196396868730438311 12633257 1 18264195942818067098 12643181 29 18269005202800302062 12788726 201 18269273637391027759 13004483 165 18052536861620493331 13134695 92 17404860844497193039 13135754 10 17752519621892506714 13140716 1 18335135423587703280 13540713 5 18115310119791980956 13631057 29 18050286170234943940 14178342 30 18336255860238012912 14787075 74 18202557389652837473 15309172 13 18263927635604651685 15420108 30 17981877546009663701 15842332 3 17970642985147182500 17138139 8 17841394221208260119 19141452 34 18409161087620417758 19591789 44 17832420895933736110 20197701 30 18339074883450105977 20587220 46 13200250340220416195 20739085 24 17902248714539328140 20775438 99 16038536279054550975 21033648 29 18266160765322810112 21033650 10 17202222745425913184 21524375 3 18270398270313698689 21731228 192 18267596727523574273 23184049 59 18262242097079828884 23419403 2 16249610488072791069 23558518 356 17971759019424293064 23559900 14 18048862289486201332 23569917 315 18269552754679087271 23598288 3 18198350747678661822 23728640 28 18412545431149385779 25147074 1 18115313413905283532 283562 15 17471307613002018812 404807 14 14685567971005615558 4258327 124 17968666037133287348 4340502 62 18194140525422057681 474 4 18125443008172930921 5104073 3 18335969966230695624 5486654 36 18114464556510762842 58807428 26 18267593394618448481 59755656 520 18341329985608286932 6992083 37 18334298673231496452 9981440 41 17489304166143275726 > 473.1 8.12 4.31 1.36 9.18 4.39 -0.11 -4.28 -2.14 -4.91 -0.18 -0.69 -0.14 -1.46 > 1056.681 > 248 > 2 5 10 $$$$