B3MLP4 -OEChem-04022112123D 63 68 0 1 0 0 0 0 0999 V2000 1.7275 1.0179 1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 0.4062 -3.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 3.2707 -0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8000 -0.5293 1.9392 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.9211 -1.8595 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 0.3163 -0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -0.4088 1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 0.7247 -1.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 -0.7566 1.0265 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0767 -0.0881 -1.3291 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4234 0.4584 -0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0821 -0.1475 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -0.3387 -1.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5663 -1.4423 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 0.7806 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -1.5583 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 0.6317 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 0.3305 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 0.3049 0.2566 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1246 -2.4667 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 1.0433 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -2.6910 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 0.9863 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -3.6218 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -3.7319 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 2.2774 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1252 0.0377 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7941 0.3256 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 0.2660 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1967 2.5059 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 1.5001 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 -0.7185 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 0.7578 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 4.4997 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 -1.3305 1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9296 0.1459 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2873 -0.8983 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 1.5107 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 0.7985 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -0.9452 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 -1.3954 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 0.3059 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 1.7291 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -0.3940 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -0.7877 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -2.3765 -2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 1.1306 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -2.7781 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 0.9586 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 2.0535 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -4.4396 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 -4.6338 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 -0.8911 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 3.4377 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8040 1.7125 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -1.0661 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4242 1.5765 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 5.1735 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 4.3677 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 4.9822 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6767 -2.1439 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6228 0.4839 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2581 -1.3745 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 26 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 44 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 33 36 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 37 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M CHG 2 4 -1 9 1 M END $$$$