60184265 -OEChem-05062416343D 74 79 0 1 0 0 0 0 0999 V2000 -3.5581 2.5033 -1.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -1.5963 -1.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 2.2706 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 3.5013 1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 2.5211 2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -4.8798 1.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 1.6915 -1.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 0.1484 -0.9626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -2.9780 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 0.3898 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 1.4760 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 0.8481 -2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 0.6208 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 -1.0576 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -1.7637 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -1.3114 -0.6555 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1703 -1.8364 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 2.4340 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -3.0490 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 1.0725 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 -2.0916 -1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 3.1751 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 0.5488 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -1.6599 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 -4.0202 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 2.2814 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 4.4822 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -4.0895 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 0.5844 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 1.3276 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 -2.6931 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -3.8898 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 2.1979 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 4.2623 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 1.9853 2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 2.6758 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 -6.0818 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 1.1259 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 2.3580 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.4343 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 0.0917 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 0.0533 -2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 1.6776 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 -1.4716 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -1.9756 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -3.1609 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 3.4458 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -0.4760 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -0.7360 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -4.7563 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 -3.6042 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -4.4864 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 2.7195 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 1.2723 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 5.0287 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 5.1172 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -4.9997 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 0.2028 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 -0.0750 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5228 0.7312 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 1.4680 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -2.5500 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 1.6608 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2279 1.6513 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3877 3.7755 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5786 5.2317 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -2.1010 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 2.6641 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 1.9439 3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 3.1123 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 3.4027 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -6.7580 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 -5.9050 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -6.5864 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 1 0 0 0 0 2 67 1 0 0 0 0 3 20 2 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 32 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 48 1 0 0 0 0 24 31 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 33 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 34 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 28 57 1 0 0 0 0 29 35 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 36 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > 60184265 > 1 > 1 48 20 6 21 24 3 19 47 53 27 4 7 49 42 25 9 44 30 13 16 35 23 39 31 34 11 32 28 40 29 41 22 45 17 14 18 37 52 36 5 15 46 8 38 43 51 50 2 10 33 26 12 > 36 1 -0.57 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.57 19 -0.15 2 -0.68 20 0.57 21 0.28 22 0.06 23 0.06 24 -0.15 25 0.26 28 -0.15 3 -0.57 31 -0.15 32 0.08 33 0.28 34 0.28 35 0.28 36 0.28 37 0.28 4 -0.56 49 0.15 5 -0.56 57 0.15 6 -0.36 62 0.15 67 0.4 7 -0.51 8 -0.66 9 0.05 > 9.6 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 4 7 10 11 12 rings 5 9 14 15 17 19 rings 6 17 19 24 28 31 32 rings 6 4 22 26 27 33 34 rings 6 5 23 29 30 35 36 rings 6 8 10 13 14 15 16 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039656C900000001 > 102.5546 > 71.237 > 10074138 170 18337101358751973297 10165383 225 18046363933080297724 10930396 42 17475756185987752944 1100329 8 17976540507599371974 11070050 100 18196652899978431465 11578080 2 18272660042877798368 12422481 6 17822285713385726065 12522641 24 17693102860448516753 12788726 201 18045509874227459348 13140716 1 18120660394701232903 13540713 4 18201450181565012942 13692114 37 18339360765169257871 13726171 33 18268152136195939048 13835254 42 18267028438820886915 14028597 1 17822561832912960611 140371 6 18265054815495878767 14150022 121 18121494919806113904 14705955 166 18124582331260865248 14790565 3 17974310736894150087 15324884 4 17027115502495226308 15338160 23 18267020742498137272 15775530 1 18343024376551993174 17980427 23 17120577727716019422 18681886 176 17680744486431249348 19319366 153 18125150534080802997 21033648 29 18191865621903705436 21049683 118 18265037055700764313 21344244 78 17759520371355657202 22223350 30 18335419007473055666 23845131 108 18337388232439193161 24180151 40 18190996041534535739 244849 19 17988940972052287942 25222932 49 15361408348015762201 3380486 145 17840857800398070054 345986 75 17318420431344845514 354706 109 18115308853051052633 376196 1 18057595478280223069 3882209 13 17837485616433544291 3886686 26 17972568067105025602 4408954 87 18270981085330011507 469060 322 18121798367565862363 552612 73 18270978920222927484 6371380 46 18196098729228027638 653340 110 18410576222908800059 6695519 79 18195828275644320985 79837 15 18409158905276332705 9658208 31 18339375062729744886 9777508 108 18410581673290766447 9896288 288 18336536231582462018 > 711.28 11.27 7.82 1.98 6.35 7 -0.17 -11.85 -5.18 -12.37 -3.62 1.55 -0.71 3.2 > 1544.677 > 386.3 > 2 5 10 $$$$