60188480 -OEChem-04252401503D 68 72 0 1 0 0 0 0 0999 V2000 1.2905 -4.8459 0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -0.7195 1.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -1.2114 1.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -2.2470 -0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 1.8320 -1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -0.3054 -0.7705 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0796 -1.3878 -0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -2.2935 -1.3963 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1020 -0.7656 -1.5851 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8520 -2.5367 -0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9528 -1.4897 -0.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4446 -2.6375 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 -0.3126 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 0.6135 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 1.4692 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -3.9596 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 -1.1337 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 2.4486 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 2.2194 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 0.9256 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -1.2906 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 3.3525 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 3.1238 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 4.0898 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 0.1086 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 1.1281 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 0.3599 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -0.3451 3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 1.2074 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -0.2657 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 1.4295 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8133 -0.0435 2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7087 0.8041 1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 2.6786 -1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -2.8160 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -0.5361 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -2.3508 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -1.8334 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 -3.4271 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -2.9163 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 0.0825 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.2969 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 0.8439 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -4.0685 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -4.2418 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 3.0714 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 1.8946 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4079 1.5505 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 2.8434 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 1.7872 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3435 2.7491 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1913 4.0778 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 3.6901 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 2.5087 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 4.6747 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 4.8014 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 2.1511 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 -5.7448 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 0.1320 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 0.3674 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -1.2376 3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -0.9249 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0858 2.0731 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -0.5293 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6955 0.9765 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 2.1159 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 3.5303 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 3.0906 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 58 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 29 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 60188480 > 1 > 2 15 20 31 32 6 9 33 10 11 3 25 19 21 27 12 16 23 24 22 29 8 26 14 30 4 17 13 28 1 18 5 7 > 33 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.27 16 0.28 17 0.66 2 -0.43 20 -0.15 21 0.62 25 -0.01 26 -0.15 27 0.03 28 0.28 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 5 -0.36 50 0.15 57 0.15 58 0.4 6 -0.81 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.47 9 0.41 > 9 > 11 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 8 9 10 11 rings 5 7 8 9 12 13 rings 6 15 18 19 22 23 24 rings 6 27 29 30 31 32 33 rings 6 7 13 20 21 25 26 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0396674000000002 > 100.7795 > 56.294 > 10674148 151 18264774436902503436 11135609 201 18127411365603491801 12422481 6 18040707078351354188 12788726 201 16746783395924850142 13140716 1 18410849988719940494 13726171 33 18056769951232944376 13878862 14 18264751200063406573 13955234 65 18338243660864813770 13965767 371 18188196685266951220 14251764 75 18270405034697994104 14347332 77 10737276970542523843 146900 427 18272101491140037241 14790565 3 18339924947487850436 14955137 171 18337104546182267442 15082195 135 17917699223836588855 15238133 3 17704352191154259938 21033648 29 18268713994826350324 21033650 10 14620249520105051051 21859007 373 17170103747747173053 22122407 14 18057621880156750977 23559900 14 18267867177230098087 23845131 108 18337677528272190778 3178227 256 18337961099873125034 3411729 13 18260835925050921172 345986 75 13334735696190531645 376196 1 17987803054621254998 4058900 60 18341629130212822456 4112364 45 18412257376430503600 4340502 62 17604154812900867008 5104073 3 18336548312639793147 5252454 2 18201437025294207733 57527585 21 16978701141404314596 6697151 62 17829309303823541767 7808743 9 18129382781541526854 9896288 288 17902797693512989266 > 660.4 14.66 4.67 2.05 17.4 1.55 1.15 -14.18 4.1 -6.73 -0.55 0.19 -0.21 0.56 > 1428.555 > 362.6 > 2 5 10 $$$$