5359812 -OEChem-05122419513D 56 59 0 0 0 0 0 0 0999 V2000 -0.3452 0.0775 -0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -3.2820 0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3622 0.7692 -0.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 -3.2037 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -0.8359 -0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 1.9945 -0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 0.7084 -0.9785 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4571 -1.3188 0.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 3.6286 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 3.7983 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 1.4619 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 2.3026 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 2.6877 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 1.1786 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 4.6968 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 5.0579 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 0.4399 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 5.9441 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 6.1248 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 -2.0540 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -3.2448 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 0.0304 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 -2.0211 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 -4.4364 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 -3.2128 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 -4.4204 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.6857 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -1.3046 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -1.3196 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 0.0122 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 -1.9782 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -3.8020 1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -3.1434 2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 -2.0215 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 2.9118 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 4.5752 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 5.2240 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 6.7758 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 7.0973 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -0.9419 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 0.3210 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 -1.1316 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -5.3862 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5883 -3.2019 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 -5.3484 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 1.7228 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -1.8300 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8213 0.5849 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 -3.0157 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -4.8843 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -3.6079 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -3.5271 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -3.3210 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -2.0580 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3354 -1.7842 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4037 -0.3578 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 17 2 0 0 0 0 4 34 2 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 34 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 5359812 > 1 > 1 32 20 18 2 4 35 11 24 3 28 13 5 36 25 21 7 22 16 9 14 6 10 8 26 29 15 30 23 33 17 27 12 31 34 19 > 50 1 -0.57 10 0.03 11 0.03 12 0.36 13 -0.18 14 0.56 15 -0.15 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.36 20 0.12 21 0.08 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 0.28 34 0.54 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 55 0.37 56 0.37 6 -0.49 7 -0.46 8 -0.8 9 0.09 > 8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 6 20 21 23 24 25 26 rings 6 22 27 28 29 30 31 rings 6 9 10 11 12 13 14 rings 6 9 10 15 16 18 19 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 0051C8C400000001 > 144.9564 > 60.93 > 10290309 65 17111853666001808540 10411042 1 18340205288413762415 10940486 97 18118421548778282732 1100329 8 18410579500686369009 11720765 8 18196087974460866387 12107183 9 18198925758944579867 12202916 173 18129649800017165829 12788726 201 18263947508512977222 138480 1 15600616598631397349 14068700 675 18334574659756980398 14394314 77 18410576150563996481 14659021 117 18338792321662274280 14790565 3 17402615147483537427 14844126 61 18336553694318282673 14866123 147 18411143515839042243 15320467 1 18194966236198583046 15351339 4 17968360286991227411 15400415 2 17546730349114903276 15684973 49 18048056085681085652 15815584 197 16825893252868583991 15927050 60 17620475701394323127 15968369 26 17832684031215730053 16992752 21 18339654412457422956 17627616 140 17824250519206381403 19311894 1 18411139113065222571 20775438 99 17329693827065396495 21133410 32 16229171653987762330 21796203 349 17904799847698103202 22122407 14 15697710428894874840 22956985 138 18122057869332215076 23559900 14 18195238052347219663 255183 313 18055375556099112905 283562 15 17910106915928207125 32027 91 18194676193458215383 3383291 50 18195531389871244857 4073 2 18196653983233089470 45266715 3 17183601730373604151 463206 1 18335427902017639667 613672 6 18196910335880319629 653340 110 18339357440848791826 79837 15 18124041121814632428 9896288 288 18050297968067150673 9981440 41 17689448082995987849 > 656.3 12.66 9.66 1.1 16.46 13.08 0.45 -21.55 -1.03 -5.93 3.46 0.07 -0.72 -0.11 > 1445.5 > 351.1 > 2 5 10 $$$$