30335558 -OEChem-05092423163D 56 60 0 1 0 0 0 0 0999 V2000 1.2892 -2.0935 1.4135 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 2.0859 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 1.2538 0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 0.7636 -0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 0.4049 -0.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.7425 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 0.8201 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -1.3473 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 0.5311 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 1.3702 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -0.7886 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 1.0821 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 -0.7081 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 1.1595 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -0.9956 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 1.2749 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 1.1342 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 0.2136 0.1030 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7733 -1.2518 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 -0.3618 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 1.8291 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.1367 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 2.0021 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 -2.0583 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -3.3846 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 -3.5414 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 1.2691 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7907 -2.4352 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 0.7755 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 1.1537 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 2.4639 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.0518 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 -1.2857 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 2.1694 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 0.6632 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.9639 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7247 -1.1116 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2964 0.7887 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 2.2477 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 -1.4587 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 -1.4038 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 0.0957 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 2.1800 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 1.0722 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 0.5306 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 -1.4390 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -0.0503 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 2.2449 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 2.4216 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5574 -0.6576 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 -0.5220 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 1.6897 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 3.0554 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -1.7184 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -4.1830 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -4.4368 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 30335558 > 1 > 1 7 25 64 59 62 36 60 40 55 13 54 49 65 46 56 67 31 14 2 8 43 16 52 37 23 24 15 29 18 20 50 61 28 51 41 35 19 39 12 66 34 47 38 57 9 22 48 27 17 32 3 4 63 33 30 42 21 5 58 26 11 45 44 10 6 53 > 21 1 -0.08 16 0.57 17 0.3 18 0.45 19 -0.14 2 -0.57 20 0.27 21 0.27 22 0.28 23 0.28 24 -0.15 25 -0.15 26 -0.11 3 -0.56 4 -0.73 42 0.37 5 -0.81 54 0.15 55 0.15 56 0.15 6 0.06 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 5 1 19 24 25 26 rings 6 3 5 20 21 22 23 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 01CEE24600000001 > 55.8032 > 63.293 > 10090160 65 18410573981173176940 10366900 7 17988631996004400065 10675989 125 17612016089438636381 10906281 52 18114762467868606348 11135609 187 18410845544119482701 11135926 11 18411132498451265199 11315181 36 18201435908666313017 11421498 54 17775290413276932784 11488393 25 18127416653263076102 11545043 162 13686290305755815749 11578080 2 17606394354598295733 12236239 1 18272649056462647100 12788726 201 17274266016005989145 13224815 77 18339360769279374631 13533116 47 18129938967549145931 13631057 29 18129091394181717783 14341114 328 18272936011648568968 14787075 74 18272088344213359264 14790565 3 18338237171506748804 14840074 17 18187083979225478172 15788980 27 16443065001824654196 17138139 8 17770188825511819631 17349148 13 18259990370396502312 17980427 23 14490195998710280886 18681886 176 18337667620404955888 20028762 73 18272083903544788398 20197701 30 18335696178802247834 20511986 3 18201423741329710749 21054139 6 18271234019046130279 21421861 104 18194408787997417921 21623969 137 18335431174745575371 21857420 4 12849407612715218901 23557571 272 16081648868454272901 23559900 14 18125152740986825402 34934 24 18343301440470046605 3633792 109 18267580209744336493 4258327 124 17751936954709580548 463206 1 17910384328192799871 474229 33 18410011065774601278 5104073 3 18188501155619845217 5486654 2 18341618161124596668 59755656 215 18342182120627435014 59755656 520 18335697287051724534 9709674 26 18264488373823807047 9971528 1 8286193925528723190 > 517.22 12.96 2.99 1.28 6.06 2.58 0.01 -5.73 -0.2 2.27 0.06 -1.07 0.15 -0.28 > 1105.287 > 290.6 > 2 5 10 $$$$