26860187 -OEChem-04252409033D 57 60 0 0 0 0 0 0 0999 V2000 -5.5541 0.3743 1.6700 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 -0.8345 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.4868 -1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 -2.9691 -0.2068 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6875 -2.5684 -2.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9082 -0.2827 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3054 1.8603 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 0.3328 -0.8877 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 -0.0845 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 0.0257 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 0.3254 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9912 0.1956 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -0.5441 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -0.9415 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 0.9051 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 0.6203 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1442 0.6648 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1239 0.6022 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -1.1388 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -0.9683 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 -1.4238 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 -0.5261 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3244 0.9289 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3289 0.8118 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 0.7776 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -1.4184 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6498 0.2968 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5030 1.1326 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5075 1.0752 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5861 1.1890 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -1.0068 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -2.2954 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 2.6538 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0035 0.7257 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2804 0.0179 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 0.9413 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -1.1320 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -0.4232 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 1.7951 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -1.8345 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -2.0177 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -0.3557 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 -2.3389 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3284 0.9752 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3438 0.7691 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 1.4833 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9495 -2.4371 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4277 1.3384 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4338 1.2362 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 2.2093 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 -1.7356 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 3.2274 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 3.2975 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 2.4006 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8724 -0.8790 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6287 0.8234 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4016 0.2934 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 32 1 0 0 0 0 5 32 2 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 34 2 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 36 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 32 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 27 34 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 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 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 1 4 -1 M END > 26860187 > 1 > 10 30 75 84 49 7 107 91 31 52 71 40 45 54 98 28 70 85 47 80 103 87 2 44 41 76 106 96 29 53 77 94 27 68 92 11 35 43 93 104 37 5 74 34 67 50 42 64 97 88 24 73 95 15 99 36 61 101 46 78 105 58 90 48 86 26 100 23 102 56 51 25 89 72 60 66 12 83 38 62 4 59 39 19 55 18 13 57 16 63 17 69 20 33 3 32 81 6 9 82 21 79 65 14 1 8 22 > 47 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.08 14 0.03 15 -0.15 16 0.08 17 0.04 18 0.23 19 -0.15 2 -0.36 20 0.42 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.91 33 0.28 34 0.63 35 0.28 36 0.15 39 0.15 4 -0.9 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.09 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 4 5 32 anion 5 1 8 12 17 18 rings 6 10 13 15 16 19 21 rings 6 17 18 23 24 28 29 rings 6 22 25 26 27 30 31 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0199DA9B0000000A > 119.8317 > 55.955 > 10 15 17603866693551538963 10076449 9 15502095249839563285 10677351 14 15410604948176049856 11135926 11 17967523580243802994 12089408 11 18202279191002918306 12144603 126 18411136930820454664 12522641 33 18131071515686354182 12664476 115 13406796631708013710 14040221 8 17703795803515981904 14251764 46 18343584031753288416 14856354 85 17847058908839770933 14937079 2 17894917347326006036 15247644 1 9367344838671850392 15419008 47 16225760822193207468 15461852 350 16917342667545752063 15510794 2 16660365857599711242 1577012 14 18409160031117083074 16992610 120 17775004579499519479 16992787 43 17968094209835359978 19315958 150 18272939280266868143 19841028 212 15791723054511339056 21362267 2 18187634847890648588 21792965 68 17132126719297710123 232437 2 12107786307596216016 24771293 8 18336835194964751768 249057 3 18201998846103668977 3092352 35 17988923366253873350 3178227 256 17530969072803991913 335352 9 18130782365834446509 335507 130 17967812748049617052 4017518 198 16128373783640139175 44389302 135 18201994393283827858 4625314 4 18059856199405321110 5028188 123 17917147312471259854 6523845 18 14273735179220773009 6691757 9 17632302289841173787 67123 10 18113337504998640937 > 683.94 36.57 1.97 1.41 37.02 0.57 0.16 -11.55 -3.35 -0.38 0.9 -2.72 0.18 -2.5 > 1477.522 > 377.3 > 2 5 10 $$$$