11783895 -OEChem-04252407243D 54 59 0 1 0 0 0 0 0999 V2000 -2.0594 1.3526 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 3.4556 -0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 -1.0355 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 1.5640 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -0.9149 0.9637 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2390 -1.9632 -0.1793 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9516 0.0030 0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5876 -0.6208 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2832 0.0783 -1.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2264 -1.8958 -0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8170 -1.0251 2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 -1.1924 2.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 -0.1418 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 0.1584 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 1.5111 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -0.4952 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 -0.8989 -2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 0.2441 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -1.8001 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -0.6943 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 2.2419 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.4600 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -3.0609 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -0.2364 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 1.9240 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 1.0824 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 -1.2637 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 2.1635 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -2.8103 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 -0.2400 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -1.9436 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.2070 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 -0.4907 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -1.2024 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 0.4070 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 1.9674 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 1.5852 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 0.1580 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -1.3892 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 -0.8956 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 1.3269 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 0.0219 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -2.4994 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 2.1159 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -3.9637 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -3.3049 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -2.8354 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 2.9438 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -1.1466 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 -0.5950 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 -2.2925 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 3.0409 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 1.4432 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 2.4835 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 11783895 > 0.8 > 1 3 2 > 29 1 -0.43 10 0.51 12 0.27 14 -0.14 15 0.06 16 0.27 17 -0.29 19 -0.29 2 -0.57 20 0.1 21 0.66 22 -0.15 23 0.37 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 4 -0.36 40 0.15 43 0.15 44 0.15 48 0.15 5 -0.81 6 -0.84 7 0.55 8 0.14 9 0.14 > 3.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 5 1 7 9 15 21 rings 5 5 7 8 11 12 rings 5 6 8 10 14 20 rings 6 14 20 22 24 25 26 rings 6 5 7 9 13 16 18 rings 6 7 8 9 10 17 19 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 00B3CED700000001 > 120.387 > 56.969 > 10366900 7 18334018271896421739 10863032 1 18125718994202380343 10948715 1 18337668599361684389 12236239 1 17132115719137650875 12403260 363 18337100181914927706 12403814 3 18272647952761170151 12592029 89 18272650121319215191 12788726 201 16988576687902463177 13140716 1 18128246977345550634 13224815 77 18408887351979706064 13583140 156 17748817515171155770 13994607 96 18041561476152998476 14223421 5 18337115570566555851 14787075 74 17969215802148369903 16945 1 18341599409160277707 17349148 13 17561076978570493258 17492 54 18195786652661794983 1813 80 17271179622231841926 19862831 5 17060336348659291074 19930381 70 18197767993800122509 20600515 1 16588881194866602263 23557571 272 17749688345286066411 23559900 14 17530971250447914882 238 59 18269815597543309516 3380486 145 18045238256506953859 350125 39 18341329989840268741 469060 322 17907853255876230954 57527585 21 18337939147852612717 > 542.79 8.39 2.77 1.73 6.39 0.73 0.1 1.86 -0.64 1.3 -0.45 -1.4 -0.49 0.46 > 1223.946 > 287.7 > 2 5 10 $$$$