68510299 -OEChem-04192415473D 48 51 0 1 0 0 0 0 0999 V2000 3.6270 -3.9747 -0.5978 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 0.9181 0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 -0.9408 0.4953 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8785 1.2544 0.8778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -1.8995 0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 1.4270 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 2.7230 0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 3.1154 -1.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 0.2860 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 -1.1925 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 1.4504 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 0.1107 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5028 -0.0501 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -1.2520 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 1.1505 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -1.9566 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 1.8040 -1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 2.0557 1.5270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6628 -2.5634 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -2.0313 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 2.4062 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 2.7871 -2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 0.7073 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 -3.2451 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -2.7130 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 2.9432 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 -3.3199 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8961 -2.1375 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 -1.3013 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 2.3605 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 1.6182 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7954 -0.1169 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4226 -0.1374 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 1.3013 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 1.5715 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 1.8927 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -2.5121 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -1.5703 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 3.4218 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 3.3539 -3.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 0.1752 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 0.0688 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 3.1927 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 2.4541 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 3.8893 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -3.7165 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -2.7722 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 0.0420 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 48 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 21 2 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 68510299 > 0.8 > 1 16 37 14 36 48 63 65 25 22 7 39 23 19 2 59 3 15 38 62 77 4 76 66 45 12 69 28 54 24 74 57 40 42 78 68 56 43 21 46 72 55 52 64 79 75 41 50 13 17 30 31 73 60 5 44 8 26 27 18 70 47 29 32 6 35 11 67 71 33 58 10 51 61 9 34 53 20 49 > 35 1 -0.19 10 0.26 11 0.45 12 -0.05 13 0.27 14 0.23 15 0.36 16 0.05 17 -0.15 18 0.37 19 -0.15 2 -0.68 20 -0.15 21 0.72 22 0.16 23 0.28 24 -0.15 25 -0.15 27 0.19 3 0.31 34 0.36 35 0.15 37 0.15 38 0.15 39 0.4 4 -0.9 40 0.15 46 0.15 47 0.15 48 0.4 5 -0.71 6 -0.62 7 -0.87 8 -0.62 9 -0.33 > 5.8 > 12 1 2 acceptor 1 2 donor 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 4 6 7 8 21 cation 5 3 5 9 12 14 rings 6 16 19 20 24 25 27 rings 6 3 4 9 10 11 13 rings 6 6 8 15 17 21 22 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0415625B00000001 > 62.9718 > 61.003 > 107951 10 15363087478211515908 11578080 2 17096913677553311759 11582403 64 16916221220908558917 11680986 33 18335150782491013147 11725454 13 16845014657571279625 12156800 1 14422118791768534440 12293681 160 16464710765361083892 12403259 226 17976257937237143695 12422481 6 18265589058067125130 12553582 1 17532632728423644280 12633257 1 17168974754777905873 12741549 16 17342363095613694883 12788726 201 17391930149472899091 12839892 36 18049164668364303379 13009979 54 16678921551038285976 13140716 1 18192435392607167625 133893 2 18122660260180604337 13402501 40 18409730639018006178 14178342 30 18265337385916180583 14739800 52 17703799111284073001 15420108 30 18272360997142894143 16110190 28 18190164880164670064 1813 80 16733252555992827004 20510252 161 17398677800581715671 20691752 17 17749680580085097083 20739085 24 18041283282616126645 20905425 154 18264769849011618454 21304253 13 17911243819329252369 22149856 69 18124064397761708171 22182313 1 18041831810680914573 23366157 5 18042139768325751743 23419403 2 18193829354191902597 23559900 14 18338251430734699365 23598288 3 16820250558762339934 23728640 28 17619061076774941578 3411729 13 18342178860277511979 3493558 16 17342945832623301961 352729 6 17685786009559229771 4409770 3 17250895741580401399 5104073 3 18269294408759681267 5171179 24 18123171425771912133 5265222 85 18123200258272693468 7064713 232 18123459746694390744 84936 31 17846214423532508367 > 512.62 7.99 5.01 1.78 7.09 2.16 -0.34 -1.37 4.77 -6.09 -0.9 -1.12 -1.26 2.11 > 1118.232 > 278.9 > 2 5 10 $$$$