65909 -OEChem-03272318423D 60 65 0 1 0 0 0 0 0999 V2000 -2.7850 -0.6267 -1.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 0.5076 2.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 -1.8822 -0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -0.3151 0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 0.3769 0.9506 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 0.9115 1.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -1.0180 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 -0.0669 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -2.1589 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -0.8246 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -2.8472 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -2.5634 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 -1.5675 -0.8316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5362 -0.9334 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -2.3205 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -0.2094 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 0.3807 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 0.5154 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 -1.6235 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 0.5457 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 1.5134 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 1.6040 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 0.4331 2.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -0.7730 2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 -0.7111 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4007 0.8363 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 2.5910 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 2.7648 -1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 -0.4291 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 0.3361 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 3.7325 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 3.8213 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -1.4567 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 0.6889 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 0.4835 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.7953 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 -2.8948 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.0325 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -1.2115 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 -3.3646 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -3.6118 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -3.0347 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -3.3671 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 -2.6578 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 -3.1971 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3529 -1.6840 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 0.3746 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 0.7526 -3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -2.6622 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 1.4647 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 1.3444 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 -1.0051 3.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 -1.3000 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9986 1.4239 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 2.5684 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 2.8519 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -0.8046 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9859 0.5381 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 4.5490 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 4.7076 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 2 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 25 2 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 32 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 65909 > 0.8 > 3 12 32 14 53 8 62 56 42 54 45 60 30 27 40 52 39 9 49 55 44 36 35 20 59 6 4 43 47 41 15 51 34 57 17 22 48 46 38 16 37 24 29 26 58 50 25 1 28 21 13 18 11 19 33 10 5 31 61 23 7 2 > 41 1 -0.56 10 0.27 11 0.27 12 0.27 13 0.46 14 -0.33 16 0.12 17 0.69 18 0.42 19 -0.15 2 -0.57 20 0.12 21 -0.02 22 -0.14 23 -0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 4 -0.48 49 0.15 5 0.33 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 7 0.3 > 4.8 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 cation 1 6 donor 5 4 6 16 17 20 rings 5 5 14 19 23 24 rings 6 16 20 25 26 29 30 rings 6 21 22 27 28 31 32 rings 6 3 7 8 9 10 11 rings 7 1 5 13 14 18 21 22 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0001017500000003 > 123.3707 > 55.971 > 10165383 225 17987532433011076977 10670039 82 18408603656763282140 11434127 23 18201431429574729836 11595378 159 18187364316109610706 11720765 8 8250025387818047353 12596602 18 16950286243263412136 12788726 201 18041542660634627113 13583140 156 16298659572907367126 13627167 48 18189909771902700812 13631057 29 16226334836156469067 13761468 95 17630341748253780584 13782708 43 18343023260229683286 13994607 96 18040432175001081725 14279260 333 16629138559503855550 14468879 13 18118392961285750393 14856354 85 18115323292093200338 15183329 4 18059858351274120454 15484559 13 14248185514183700568 15513586 35 17458923642035150804 17844677 252 18409727379179948812 19315092 285 15794016790111316899 21033648 144 18059285582803687046 21033648 29 18271237245009882592 22122407 14 15791728586112471230 221357 26 17703783756279863142 22956985 138 16597343216811256315 25019877 29 16844464876372951063 376196 1 17396128042287184277 4169191 19 16486108727149251258 4403749 210 12108078829318242414 44062 13 11743827054247100740 460360 51 18194959652441005786 46194498 28 17916299614850173924 469060 322 18336828688637567347 484985 159 16200423672549305597 497634 4 17418374718375090343 508706 21 18343576339583074560 5252454 2 18199749133253862185 5364581 5 11026098897035913790 9981440 41 18120068634091320379 > 626.88 13.39 3.46 2.22 25.08 2.46 0.74 0.18 -0.55 -4.77 -0.89 -1.69 0.13 1 > 1393.999 > 329.7 > 2 5 10 $$$$