56951735 -OEChem-04252417203D 54 57 0 0 0 0 0 0 0999 V2000 1.6343 2.0462 1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 0.4473 1.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 -0.7349 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -2.1066 0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 0.8730 -0.3839 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 -1.0348 -1.5418 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 -1.3571 0.5387 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -2.0509 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -0.5824 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -2.2575 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 -0.7903 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -0.5402 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3472 -2.3028 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -0.2168 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 -2.2195 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 1.1112 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -0.8530 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 0.1657 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 1.8222 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 0.3061 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 -1.7365 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 2.0402 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 2.5252 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 -0.5810 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 -1.6013 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 2.9613 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 3.4462 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 3.6642 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0780 -0.4435 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -2.1412 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 -2.8561 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 -1.2924 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 0.4262 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -1.5463 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -3.2665 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 0.0150 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6101 -0.6966 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.4305 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 0.2795 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1926 -3.3014 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 -1.5765 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0991 -1.1924 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9566 -2.8348 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4542 -2.5923 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 1.1055 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -2.5406 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 1.4919 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 2.3987 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 -2.3263 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 3.1288 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 3.9995 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 4.3819 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9679 -2.1123 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9840 -1.2866 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 29 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 29 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 56951735 > 0.8 > 1 26 27 38 20 36 23 24 25 32 29 8 34 9 21 37 19 17 12 10 2 35 31 7 14 6 11 5 16 15 13 18 33 28 22 30 4 3 > 38 1 -0.57 10 0.27 11 0.27 12 0.33 13 0.27 14 0.45 16 0.54 17 0.18 18 0.09 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.81 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.24 50 0.15 51 0.15 52 0.15 53 0.37 54 0.37 6 -0.63 7 -0.8 8 0.27 9 0.27 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 7 donor 6 17 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 3 4 8 9 10 11 rings 6 5 6 14 16 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 036503B700000001 > 101.0063 > 45.702 > 10290309 65 17988082184699582494 10674148 151 14779538020336706479 10688039 33 18336835272795869773 11135609 12 18409448102477719240 11646440 116 18335713783842124387 12422481 6 17986982698967392139 12633257 1 16773803648900144131 12788726 201 18263379095092110256 13004483 165 18337115678135689793 13140716 1 17983845968155267742 13540713 4 17986683566958452894 15420108 30 17128176362253905453 20642791 268 16486981742611243209 21033648 29 17345168074920377122 21236236 1 18270674277786544124 21756936 100 13614517463570256310 22182313 1 17775010029575401668 23845131 108 17763194536153825737 2747138 104 18339645637512423050 3380486 145 18059567036326498349 3418910 222 18260551160868396508 350125 39 18201431506673111144 4073 2 18268989800767483330 4409770 3 18337942421070670853 469060 322 17822581516462954933 484985 159 18113613457190981243 5104073 3 18198612260576068418 56638632 10 16341705522181407264 57527295 17 18050530060200924047 6009941 240 18040708157189472263 6086070 43 18189600809646796535 9981440 41 17629463225409279246 > 560.16 13.63 3.78 1.6 11.51 3.07 -0.08 -10.86 7.02 -6.13 0.61 -0.34 -0.1 1.97 > 1214.319 > 305.5 > 2 5 10 $$$$