643976 -OEChem-05142408523D 52 54 0 1 0 0 0 0 0999 V2000 5.6846 -0.1430 1.6343 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 1.9804 0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 0.4902 -2.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 2.2246 -1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.9714 0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 0.8895 1.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 4.4357 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 -1.3657 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 -0.6909 2.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 0.3406 2.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 0.1960 -0.8204 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4972 -0.7673 0.8439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 2.3685 -0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 2.6991 0.9424 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 0.9783 -0.8409 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0935 1.4770 -1.6930 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3307 0.6578 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 1.7955 -0.8557 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5176 -1.1884 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 1.0801 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -1.6433 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 0.5849 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 -2.1461 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 0.5022 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 -3.5061 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -3.0113 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 -3.9393 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 1.3728 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -4.4767 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 -5.3859 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 3.2193 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 0.0718 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 2.3825 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 1.5811 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 -0.0262 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 2.6282 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 0.2168 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -0.2201 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -1.8560 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 1.5658 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 -3.3417 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 0.8356 -3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 2.4081 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 -3.9776 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -5.0073 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -5.2016 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 -5.5539 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 -5.9680 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 -5.7741 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9158 3.3635 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 -2.1496 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -1.3256 3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 16 1 0 0 0 0 3 42 1 0 0 0 0 4 18 1 0 0 0 0 4 43 1 0 0 0 0 5 22 1 0 0 0 0 6 28 2 0 0 0 0 7 31 2 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 24 2 0 0 0 0 13 20 2 0 0 0 0 13 31 1 0 0 0 0 14 28 1 0 0 0 0 14 31 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 643976 > 1 > 1 35 31 60 34 68 67 11 56 6 53 15 43 57 24 45 55 61 36 13 59 63 7 33 5 66 4 58 27 64 3 39 18 37 51 16 23 21 40 49 20 19 42 8 65 10 50 14 28 38 44 22 2 41 46 32 30 62 48 17 47 52 29 26 9 54 25 12 > 39 1 1.51 10 -0.7 11 -0.52 12 -0.63 13 -0.66 14 -0.49 15 0.28 16 0.28 17 0.37 18 0.28 19 0.1 2 -0.68 20 0.5 21 0.18 22 0.28 23 -0.15 24 0.45 25 -0.14 26 -0.15 27 -0.14 28 0.63 29 0.14 3 -0.68 30 0.14 31 0.84 39 0.15 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.4 5 -0.55 50 0.37 51 0.5 52 0.5 6 -0.57 7 -0.57 8 -0.77 9 -0.77 > 7 > 18 1 10 acceptor 1 12 acceptor 1 13 donor 1 14 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 11 12 19 20 21 24 rings 6 13 14 20 24 28 31 rings 6 19 21 23 25 26 27 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0009D38800000001 > 52.7334 > 91.505 > 10074138 170 18340766061061533251 10305334 12 17386285385787862297 10319926 262 18271812345778750692 10928967 22 17531790387032595378 11049842 53 18047498650328535652 12422481 6 18115870694237817848 12633257 1 18341898523488811676 12788726 201 17904777913453116166 12925494 130 17834406614044678753 13004483 165 17908987952213575919 13140716 1 17836381702004782487 13726171 33 17840334390483644648 138480 1 17399537627744333343 15064986 96 18048874096224672131 15230672 131 18192456116500001630 15250474 111 18189332536739631598 15320294 125 18187640272211581976 15475509 8 11025795427736602161 15537594 2 17821730563825903462 15842332 3 17896895450269294868 16110190 28 18262510395956907114 16728300 4 17822287942832384401 17818456 19 18408042935560471988 19246450 95 18048017598621876192 19303781 99 16300328499522394858 19319366 153 16672210097238087159 20554085 129 18131349666484536569 21033648 29 18271532983214676376 212916 134 18201727236255432381 229767 44 18336823100647413632 23559900 14 17687482169638188189 255183 451 8068298221859438513 3117164 225 18410290294673404672 3886686 26 18338519629920778578 5171179 24 16823605671456249549 6371380 46 18126285230212218614 6679774 75 17897469231946263114 6691757 9 18341319046606275720 7064713 232 18413105078647398714 79837 15 18411145727288387131 9981440 41 18337397016053781689 > 569.07 11.68 5.95 1.96 20.13 6 -0.22 -5.24 -9.16 -7.78 0.78 2.64 -0.22 -1.85 > 1198.167 > 321.2 > 2 5 10 $$$$