70861329 -OEChem-04192403383D 67 69 0 1 0 0 0 0 0999 V2000 -1.1143 -0.2631 -1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -2.6068 -0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 0.0674 1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -5.2058 -0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 -0.3814 -1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 -0.8992 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -0.1456 -0.2747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 -0.8270 -1.7067 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 1.2927 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 3.1882 -1.7727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -4.8759 0.7932 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 -0.4304 0.1605 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2455 -0.4196 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 -1.5251 2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 -1.4231 1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.7083 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -1.0987 0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0541 -1.4191 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -2.5353 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 1.4037 -0.3868 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9375 -3.0179 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 0.3689 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 2.8075 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 2.9427 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 -1.5583 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 2.9264 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -4.4685 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 3.1050 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 3.0822 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 2.7936 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 0.4053 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 3.1120 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 2.8217 2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 2.9786 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 0.5130 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 0.5561 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 0.5362 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 -0.5897 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 -1.4069 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -2.5012 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -0.6984 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -2.3848 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -0.9780 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -2.6340 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 -3.2058 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.1427 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 1.1562 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -2.4160 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 -2.9058 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 0.1632 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 3.5457 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 3.0693 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 1.8571 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 -2.5516 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 -1.6500 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 -0.9866 -3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 3.1677 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 3.3089 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 2.6679 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 3.2351 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 -4.2508 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -5.8259 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 2.7186 3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 3.0023 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 0.4234 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 -0.2894 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1600 1.4781 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 22 2 0 0 0 0 4 27 2 0 0 0 0 5 31 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 9 53 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 58 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 57 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 70861329 > 1.2 > 1 43 56 5 50 9 35 66 86 48 32 18 73 90 78 60 46 81 88 69 75 67 44 20 33 30 42 70 89 58 79 54 34 47 39 64 27 63 25 77 71 49 13 80 59 40 22 83 53 12 52 84 23 74 11 37 57 41 55 87 17 10 31 19 36 82 26 15 38 28 76 85 51 21 62 16 2 68 45 8 6 3 29 65 7 14 24 61 4 72 > 42 1 -0.57 10 0.03 11 -0.8 12 0.36 15 0.3 16 0.57 17 0.36 18 0.57 2 -0.57 20 0.36 21 0.06 22 0.57 23 0.18 24 -0.18 25 0.3 27 0.57 28 -0.3 29 -0.15 3 -0.57 30 -0.15 31 0.57 32 -0.15 33 -0.15 34 -0.15 35 0.06 4 -0.57 46 0.37 5 -0.57 50 0.37 53 0.37 57 0.15 58 0.27 59 0.15 6 -0.66 60 0.15 61 0.37 62 0.37 63 0.15 64 0.15 7 -0.73 8 -0.73 9 -0.73 > 15 > 14 1 1 acceptor 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 donor 5 10 24 26 28 29 rings 5 6 12 13 14 15 rings 6 26 29 30 32 33 34 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 24 > 0439421100000001 > 68.3325 > 71.142 > 10190108 129 18120969206685821146 10930396 42 17909515649576560072 11513181 2 18200032820181149351 12422481 6 18053703288801773129 13140716 1 18122923180761524219 13911987 19 18262801916065122678 14068700 675 18200870776806403252 15815584 197 18337687389554259878 20764821 26 18121780517597617294 283562 15 18413108372839777144 3027735 51 18409732837545298776 460360 51 17751646442562015794 469060 322 18115607996816486088 484989 97 17902228154858131103 57527358 35 14933023074093951933 57527585 103 17822868467881820715 70251023 43 18194669390077492259 > 661.05 9.99 6.18 2 5.79 4.31 0.11 4.13 3.17 2.5 -0.38 -2.82 -0.34 -1.72 > 1391.759 > 371.5 > 2 5 10 $$$$