451705 -OEChem-04262405353D 61 68 0 1 0 0 0 0 0999 V2000 0.9970 -1.8989 -1.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 -1.5668 0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 2.5155 0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 0.0588 -0.5961 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -1.5425 -0.5429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -1.8263 1.9709 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 4.1004 0.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 -1.2263 -1.1127 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7298 -2.1668 -0.0640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0413 -2.5201 -0.9398 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7563 -2.7702 0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5949 -3.3946 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.5666 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -0.1907 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 1.9726 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.5643 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.2023 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -1.0228 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -1.7988 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 2.3364 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 2.6876 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 1.9369 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 -0.5831 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 4.1214 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 1.3691 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 2.8314 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 3.5937 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -3.0368 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 -0.6773 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -2.4883 2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 -2.5132 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 2.6242 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 3.7285 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 -3.0758 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 -1.9104 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -3.0168 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 -3.1954 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 -3.5930 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -4.2915 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 -3.7814 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 -0.7282 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 -1.9527 -2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 -0.2743 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -1.4337 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 4.4612 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 4.7777 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 0.5403 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 4.4725 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 -3.9635 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 4.9261 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0069 0.2076 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.8302 3.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -3.4296 3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -2.6553 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -2.0773 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 -3.4501 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -2.6980 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 2.7293 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 4.6995 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 -4.0295 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1416 -1.9518 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 26 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 44 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 12 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 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 32 1 0 0 0 0 25 47 1 0 0 0 0 27 33 1 0 0 0 0 27 48 1 0 0 0 0 28 34 1 0 0 0 0 28 49 1 0 0 0 0 29 35 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 451705 > 0.8 > 1 > 41 1 -0.56 10 0.54 11 0.27 13 -0.05 14 -0.05 15 -0.01 16 -0.01 17 -0.15 19 -0.15 2 -0.56 21 -0.14 22 0.09 24 0.44 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.27 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.04 44 0.36 47 0.15 48 0.15 49 0.15 5 -0.04 50 0.37 51 0.15 58 0.15 59 0.15 6 -0.9 60 0.15 61 0.15 7 -0.73 8 0.54 9 0.28 > 3.2 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 6 donor 1 7 donor 5 4 13 15 17 20 rings 5 5 14 16 19 23 rings 5 7 21 22 24 26 rings 6 1 8 9 10 11 12 rings 6 13 14 15 16 21 22 rings 6 17 20 25 27 32 33 rings 6 19 23 28 29 34 35 rings 7 1 4 5 8 10 13 14 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0006E47900000001 > 150.5106 > 82.323 > 10006869 2 18341887545689183111 10906281 52 17833288775379649701 10967382 1 17981046636935586453 1100329 8 18266458698375970952 11007060 377 18194418886547666460 11578080 2 17532347851605495471 11607047 403 13532875766197415503 12107698 1 18410570686801736354 12553582 1 17836087762743335252 12788726 201 18121217847033660072 13140716 1 18411981325760032437 13583140 156 17387985162198160529 14400156 260 18339098042378041929 14725015 67 18196646513609936560 14787075 74 17974002048672127823 14790565 3 17907304604259516389 14955137 171 17975985262948836706 15513586 35 16604269847992087138 19591789 44 18124878121010242237 20600515 1 17838890443878731728 20642791 35 18340780286241026959 20691752 17 17749396961708624732 20764821 26 18411138000515556133 20905425 154 18342744043455749628 21033648 29 16623775476411478528 21197605 99 16754387630906918299 21421861 104 18408890637492433939 23558518 356 18335712641043070013 23559900 14 18129670686195322764 34934 24 18197777911169772663 350125 39 18411985775504419796 392239 28 18266181810339787179 5104073 3 18337401547339452011 5265222 85 16178191190506048250 57527573 199 17976263761449764764 59755656 215 18266741461805824157 70251023 43 18198367158686039199 > 682.75 8.18 6.01 1.39 3.08 3.53 -0.47 -0.2 -0.08 -0.19 -1.51 -0.96 -1.52 -1.04 > 1573.207 > 348 > 2 5 10 $$$$