3035529 -OEChem-03282416443D 65 68 0 0 0 0 0 0 0999 V2000 -4.4337 -0.8570 -1.0569 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1317 0.7166 0.7372 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8233 5.2022 0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -1.5779 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -2.0678 -1.5079 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4615 -2.5191 -2.5548 N 0 5 0 0 0 0 0 0 0 0 0 0 -3.7158 -0.5135 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 0.3577 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 -1.3213 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -0.0408 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 -1.9882 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 0.2824 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 1.4907 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8159 -2.5693 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.2232 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 2.0223 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 2.4496 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 0.1092 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 1.4644 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -1.5780 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 2.9324 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 3.8387 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 -0.8923 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 1.7519 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 4.2894 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 4.7426 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.5729 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -2.0751 2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 -2.3738 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 0.7492 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -3.3768 2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5509 -3.6755 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -4.1769 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -1.4190 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 0.2099 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 0.6329 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 0.0479 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3878 -0.5428 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3785 -1.5043 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 -0.7277 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 0.8909 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 -1.5742 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -2.4239 -2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 -2.7412 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -0.5707 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 1.0183 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 2.3451 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 1.2821 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 1.8585 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8441 -2.9157 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 -3.4065 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -2.3967 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 2.6593 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 4.2475 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -1.9392 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 2.7705 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 5.8000 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -1.4638 3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -2.0224 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 1.0177 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 -3.7675 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 -4.3023 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 6.1883 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 4.8728 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -5.1911 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 63 1 0 0 0 0 3 64 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 25 2 0 0 0 0 21 53 1 0 0 0 0 22 26 2 0 0 0 0 22 54 1 0 0 0 0 23 27 2 0 0 0 0 23 55 1 0 0 0 0 24 30 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 29 32 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 65 1 0 0 0 0 M CHG 4 1 1 2 1 5 1 6 -1 M END > 3035529 > 1 > 1 6 10 2 7 4 8 12 11 9 3 5 > 39 1 -1.01 11 0.5 12 0.49 15 0.36 16 0.36 2 -0.21 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.5 5 0.69 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.37 60 0.15 61 0.15 62 0.15 63 0.4 64 0.4 65 0.15 7 0.5 8 0.5 9 0.5 > 8 > 7 1 1 cation 1 3 cation 1 3 donor 6 16 17 21 22 25 26 rings 6 18 19 23 24 27 30 rings 6 2 15 16 17 18 19 rings 6 20 28 29 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002E518900000001 > 150.464 > 35.576 > 10675989 125 18334848394970553868 10693767 8 18272639165126876887 10930396 42 18047437220123542280 1100329 8 18119234306091114521 11285246 1 18341906155788134378 11445158 3 16665484092442889940 11578080 2 17465106333150891972 12788726 201 18410291394237591856 13140716 1 18119816811769859792 13149001 5 18191870251824591691 13911987 19 18187937195784768646 140371 6 18266745860422852696 14400156 96 16313061234534556235 15351339 4 18188475922260005371 15420108 30 17409950036992861817 15439362 3 18121494928443878213 15775530 1 17469603369999272640 19311894 1 18342455950430866631 20465049 17 18335976545646325823 20587220 46 16269104842382589039 20775438 99 17694759102167651743 221357 26 18337099177251452277 22393880 68 18335406972821218031 23536364 44 18336819784795875237 23559900 14 18051973920510123544 24771750 20 17542234900744676068 283562 15 18337671910670953512 3178227 256 18261396706462356099 46194498 28 17824535494886912917 563151 248 17486806024280489235 > 649.24 10.7 6.37 1.7 4.65 5.16 0.21 -6.08 8.1 -0.62 -1.98 -0.02 -1.71 1.48 > 1412.923 > 352.1 > 2 5 10 $$$$