59925413 -OEChem-04232416273D 56 59 0 1 0 0 0 0 0999 V2000 -2.4078 0.1260 2.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 2.6882 -1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 -0.2824 -2.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 -2.1898 0.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -0.1475 3.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -1.6614 1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -3.2139 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -2.5063 0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 1.5391 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -3.0271 -1.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 1.2800 0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3687 0.0660 1.2762 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7649 1.2235 -0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1823 1.5005 -0.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9477 -0.1380 -1.2838 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0485 1.6379 0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8584 -1.3280 -0.3223 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5903 -1.2396 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.0957 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.3856 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 1.9813 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.4998 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -2.6127 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 0.8830 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 -0.3076 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 1.0420 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 2.9792 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 3.2673 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 0.9947 -1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 -1.3250 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 -0.0277 -1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 -1.1835 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 2.1731 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 1.9707 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 0.6739 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -0.1980 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 2.4671 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -1.2971 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 -0.6465 2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 3.4282 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 -1.0581 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 1.3867 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2886 -0.0410 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 1.4286 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 3.3764 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 3.5408 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 3.2133 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 4.0628 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 3.5829 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 1.8771 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -2.5048 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 -3.8812 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -1.6924 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 0.0816 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -1.9698 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -3.0672 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 39 1 0 0 0 0 2 14 1 0 0 0 0 2 40 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 53 1 0 0 0 0 7 23 2 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 23 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 28 2 0 0 0 0 22 25 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 59925413 > 0.8 > 1 29 20 2 17 22 19 26 13 4 12 21 3 27 14 9 7 11 5 10 23 28 15 31 6 16 25 18 30 32 8 24 > 43 1 -0.68 10 -0.8 12 0.4 13 0.27 14 0.28 15 0.28 16 0.28 17 0.12 18 0.45 19 0.49 2 -0.68 20 -0.12 21 -0.17 22 0.05 23 0.57 24 0.03 25 0.03 26 0.27 27 0.27 28 -0.3 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 40 0.4 41 0.4 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.37 53 0.45 54 0.15 55 0.15 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.81 > 2.8 > 18 1 1 acceptor 1 1 donor 1 10 donor 1 17 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 15 17 18 rings 6 11 12 14 16 19 20 rings 6 16 20 21 22 24 25 rings 6 24 25 29 30 31 32 rings > 32 > 3 > 4 > 0 > 0 > 0 > 1 > 70 > 039263A500000001 > 106.8929 > 91.484 > 10498660 4 15357971313121027734 10863032 1 18341609369057561861 11578080 2 17917137416049647408 11595378 159 11963396258033597288 11796584 16 17917714599687613310 12363563 72 15697999639112712640 12553582 1 18261662667584754180 12714826 92 17560520737060218935 12788726 201 18126012568118613264 13224815 77 17846222176470469958 13782708 43 16629668696081228967 13944108 23 16673004494469492157 14279260 333 17316196931640756074 14790565 3 18046915878727171644 15664445 248 17405690958606466953 17349148 13 17346607339324595145 18603816 31 17058634176290744894 18981168 100 14996548578006188098 19319366 153 17531529767678296898 20691752 17 17313652837094193064 20775530 9 17699561760268044942 21781051 124 18059851793032996775 22182313 1 17534360112904444512 22393880 68 18341900731528821780 23559900 14 18060131063889858440 238 59 17677605548469326206 340366 18 18339077094825442317 44062 13 18273217495167884799 463206 1 18336827481752036362 57527295 17 18187651323236203106 633830 44 17530967973044613104 70251023 43 18050006889907380643 9981440 41 17687462777566467816 > 601.63 9.7 3.3 2.05 3.96 0.36 -0.91 1.34 4.41 -1.8 1.07 0.02 0.53 -1.67 > 1327.689 > 317.2 > 2 5 10 $$$$