@MOLECULE tcmdc-132036 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1359 -1.8360 1.5645 O.3 1 UNL1111111111 -0.5621 2 O 3.3295 -2.6928 -0.9556 O.3 1 UNL1111111111 -0.5513 3 O -4.5461 0.8744 0.1007 O.3 1 UNL1111111111 -0.2993 4 O -3.7671 -1.8724 -0.2371 O.3 1 UNL1111111111 -0.4760 5 N 1.3454 1.9668 -0.3669 N.3 1 UNL1111111111 -0.4402 6 C 1.6947 0.6952 0.3080 C.3 1 UNL1111111111 0.0106 7 C 0.9344 -0.4286 -0.4061 C.3 1 UNL1111111111 -0.1881 8 C 3.1834 0.5901 0.1459 C.2 1 UNL1111111111 0.0322 9 C 1.4464 -1.7496 0.1874 C.3 1 UNL1111111111 0.0954 10 C 2.4590 2.9003 -0.0590 C.3 1 UNL1111111111 -0.1005 11 C 3.7218 1.9825 0.0253 C.3 1 UNL1111111111 -0.2973 12 C -0.5303 -0.1382 -0.2460 C.ar 1 UNL1111111111 -0.0176 13 C -0.0205 2.3718 0.0020 C.3 1 UNL1111111111 -0.1064 14 C 3.0028 -1.8758 0.1523 C.3 1 UNL1111111111 0.1394 15 C -0.9634 1.1857 -0.0746 C.ar 1 UNL1111111111 -0.0109 16 C 3.7842 -0.5953 0.0786 C.2 1 UNL1111111111 -0.2912 17 C -1.4664 -1.1719 -0.3036 C.ar 1 UNL1111111111 -0.2658 18 C -2.3259 1.4623 0.0425 C.ar 1 UNL1111111111 -0.2302 19 C -2.8228 -0.8899 -0.1833 C.ar 1 UNL1111111111 0.1550 20 C -3.2687 0.4321 -0.0115 C.ar 1 UNL1111111111 0.1715 21 C -5.5836 -0.0989 0.1001 C.3 1 UNL1111111111 -0.1917 22 H 1.4385 0.6867 1.4031 H 1 UNL1111111111 0.1512 23 H 1.1736 -0.4038 -1.5036 H 1 UNL1111111111 0.1822 24 H 0.9972 -2.6345 -0.3183 H 1 UNL1111111111 0.1391 25 H 2.3204 3.4674 0.8797 H 1 UNL1111111111 0.1170 26 H 2.5364 3.6256 -0.8915 H 1 UNL1111111111 0.1456 27 H 4.3591 2.2540 0.8832 H 1 UNL1111111111 0.1555 28 H 4.3463 2.0913 -0.8796 H 1 UNL1111111111 0.1612 29 H -0.3378 3.1503 -0.7341 H 1 UNL1111111111 0.1611 30 H -0.0878 2.8307 1.0153 H 1 UNL1111111111 0.1301 31 H 3.3284 -2.4973 1.0270 H 1 UNL1111111111 0.1729 32 H 4.8551 -0.7223 -0.0436 H 1 UNL1111111111 0.1676 33 H -1.1402 -2.1983 -0.4574 H 1 UNL1111111111 0.1665 34 H -2.6786 2.4857 0.1714 H 1 UNL1111111111 0.1762 35 H 0.2125 -1.5584 1.7310 H 1 UNL1111111111 0.3256 36 H 3.3030 -2.1781 -1.7867 H 1 UNL1111111111 0.3156 37 H -3.3530 -2.7660 -0.3209 H 1 UNL1111111111 0.3268 38 H -5.6145 -0.6324 -0.8560 H 1 UNL1111111111 0.1442 39 H -6.4792 0.5218 0.2299 H 1 UNL1111111111 0.1433 40 H -5.4680 -0.7960 0.9364 H 1 UNL1111111111 0.1429 @BOND 1 1 9 1 2 1 35 1 3 2 14 1 4 2 36 1 5 3 20 1 6 3 21 1 7 4 19 1 8 4 37 1 9 5 6 1 10 5 10 1 11 5 13 1 12 6 7 1 13 6 8 1 14 6 22 1 15 7 9 1 16 7 12 1 17 7 23 1 18 8 11 1 19 8 16 2 20 9 14 1 21 9 24 1 22 10 11 1 23 10 25 1 24 10 26 1 25 11 27 1 26 11 28 1 27 12 15 ar 28 12 17 ar 29 13 15 1 30 13 29 1 31 13 30 1 32 14 16 1 33 14 31 1 34 15 18 ar 35 16 32 1 36 17 19 ar 37 17 33 1 38 18 20 ar 39 18 34 1 40 19 20 ar 41 21 38 1 42 21 39 1 43 21 40 1