71298076 -OEChem-05072407383D 51 52 0 1 0 0 0 0 0999 V2000 -0.2988 0.5267 0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 0.0159 0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 0.1853 -1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 2.5584 -0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 2.9887 1.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 2.1619 1.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -1.4976 -1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6870 0.8336 -0.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 1.9627 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -2.3825 -2.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -3.2706 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 -2.1504 0.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 0.2702 -0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5849 -0.9691 0.4540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8703 1.4905 0.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1978 1.1481 -0.5075 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3205 1.1842 -0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1533 2.0815 0.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1144 1.2793 1.1173 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0363 -1.1596 0.0025 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8213 0.2067 0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7916 -0.6446 -0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2655 2.3263 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 -1.6515 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -3.2017 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -4.2925 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 0.0744 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -0.8099 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 1.8064 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 1.7562 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 1.0173 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 2.6843 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 0.8195 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -1.9888 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 -0.4157 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 -1.1945 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 -2.2265 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 2.4998 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 3.2520 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0382 -1.1516 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 -2.3471 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 2.3336 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 3.4645 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 1.6239 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 -1.9999 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 1.2389 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 2.7009 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 -3.0224 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -3.9397 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -5.1712 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -4.5766 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 71298076 > 1 > 1 65 2 31 10 17 49 63 42 9 41 34 37 50 62 59 40 39 28 4 54 7 46 23 53 24 56 57 3 36 47 12 51 22 21 32 64 43 30 61 44 19 27 26 18 6 20 14 55 11 25 8 58 48 45 15 60 16 33 29 38 13 5 35 52 > 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.3 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 37 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 8.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 13 14 15 17 20 rings 6 3 16 18 19 21 22 rings > 26 > 9 > 1 > 0 > 0 > 0 > 1 > 2 > 043FEC1C00000001 > 67.4387 > 106.706 > 10616163 171 18059012903292095671 108634 29 18121222240858868534 1100329 8 17976824512374395849 121448 382 18267014127878456816 12553582 1 17688304586497038482 12788726 201 18123178280207634394 13032168 30 18270961374738243337 13140716 1 18336832987662259000 13583140 156 17899144810699791329 14178342 30 18123450697171430626 14787075 74 18195800997351455254 14790565 3 18335990817448149580 14931854 50 18194385904718198503 14955137 171 17903361403448970242 15209289 33 18410015399254334038 15279307 12 18342174428061328671 17138139 8 17910649271396900007 20739085 24 18114759122511296948 20775438 99 15392001515876924270 21421861 104 18120376458196565577 21796203 349 17615435578858671778 22182313 1 17982480340817906022 2255824 54 18263366906344215426 23402539 116 18340199816884260532 23419403 2 16981250887119275858 23558518 356 18337400455816111742 23559900 14 17415559809361696132 23598291 2 18270677571841766061 3380486 145 16964650503217907155 34934 24 18343017796498285629 352729 6 17975985580981891452 4409770 3 15024684415395498197 469060 322 16516528970356904915 474 4 18334297590957941732 633830 44 18412550877273015990 7097593 13 17906172845747457833 9709674 26 18270126850129695966 > 465.52 8.27 4.34 1.39 2.45 3.76 -0.03 -5.23 1.13 0.55 -1.5 -0.99 0.73 -1.94 > 951.317 > 263.2 > 2 5 10 $$$$