60540080 -OEChem-04232402333D 61 64 0 0 0 0 0 0 0999 V2000 -3.7468 -1.9337 -1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0977 -0.1167 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -0.6251 -2.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 1.2249 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0687 0.1974 0.9888 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 -0.6363 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 -0.3144 0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 3.6823 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 3.0957 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 2.5702 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8488 2.2363 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 1.7172 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8393 0.0598 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -1.1596 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8971 -2.3120 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 -1.2758 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7007 -0.9447 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1640 -2.2112 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 -0.5976 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 0.0979 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -1.2559 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -0.5232 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 0.1350 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -1.2187 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -0.4855 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -0.2641 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 -0.3936 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6439 -0.0850 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -0.1653 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0431 -0.3443 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0379 -0.0356 1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7214 0.6766 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 1.2049 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 4.3905 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 4.2408 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 3.9027 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 2.4869 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 1.9339 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 3.0005 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 1.7547 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 2.8662 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 2.3039 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4671 0.8815 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 -3.2940 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6854 -0.8118 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7136 -3.0958 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -0.1380 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 0.6222 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 -1.8148 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 0.7222 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -1.7426 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 -0.2573 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 -0.5345 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 0.0116 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5841 -0.4454 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5403 0.0775 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1071 1.5429 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9012 0.0568 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6932 0.3792 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8746 1.8158 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5486 1.8105 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 25 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 13 1 0 0 0 0 5 17 2 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 47 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 60540080 > 1 > 1 21 12 20 7 4 17 11 19 8 15 9 18 6 2 10 16 13 14 5 3 > 42 1 -0.57 11 0.37 12 0.37 13 0.41 14 0.09 15 -0.15 16 0.54 17 0.16 18 -0.15 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.54 26 0.12 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.28 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 -0.55 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 donor 1 7 donor 6 19 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings 6 4 8 9 10 11 12 rings 6 5 13 14 15 17 18 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 039BC4B000000001 > 121.316 > 55.823 > 10 15 18131071540981124474 100830 39 18336263457476529365 10290309 65 18130511812617569015 10299344 5 17313103064337767514 10369192 42 17203615865744793847 10625338 86 18201433680163699736 11135926 11 16774078444849529142 11315181 36 11386368145473295055 12082328 90 18333730204514176870 12104220 1 17312823784247165355 12664476 115 18131067138687002313 13726171 33 18056487149675731425 14118638 360 18334572400345940715 14251764 18 16805326600076816526 14856354 85 18260554467697581003 15021287 119 16877950420684926245 15264996 74 16661187197561007095 15328684 2 17677039149642012048 15419008 47 18131349704570004609 15461852 350 18114188523078092348 17686467 74 18189056545872084481 21315759 40 16805610286692795791 21360443 89 18337110189917468515 23523788 1 13540779975559885061 23569943 247 15865454070607188466 249057 25 17313399923559954165 4017518 198 8286203829940300721 44280117 145 17704069642889711319 5028188 123 11743832578387206112 58083652 198 15285361738961371828 59521270 166 10159711183542189395 6201320 215 18338509721436189792 6691757 9 17168155537205883384 9663363 56 18410575103320255699 9962374 69 15285639954327169570 > 641.59 30.93 2.61 1.54 69.78 2.46 -0.32 1.93 11.69 -7.73 -0.28 0.02 0.04 2.07 > 1379.458 > 351.1 > 2 5 10 $$$$