@MOLECULE 76956199 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1794 -1.2309 3.2556 O.3 1 noname -0.2088 2 O2 0.3771 -2.1413 5.2390 O.2 1 noname -0.2603 3 C1 0.6964 0.1638 -0.8812 C.3 1 noname -0.0256 4 C2 0.4477 1.6519 -0.5015 C.3 1 noname -0.0316 5 C3 0.7453 -0.1742 0.6354 C.3 1 noname -0.0123 6 C4 1.3660 1.2501 0.6883 C.3 1 noname -0.0424 7 C5 -1.0572 1.9103 -0.0383 C.3 1 noname -0.0313 8 C6 -0.6271 -0.1827 1.2269 C.2 1 noname -0.0577 9 C7 -0.5754 -0.4256 -1.4943 C.3 1 noname -0.0591 10 C8 2.0335 -0.0602 -1.5903 C.3 1 noname -0.0591 11 C9 -1.4836 0.8229 0.8962 C.2 1 noname -0.0690 12 C10 -1.0319 -1.2236 2.1200 C.3 1 noname 0.0775 13 C11 -0.3733 -2.1349 4.2393 C.2 1 noname 0.1333 14 H1 0.8426 2.4006 -1.1882 H 1 noname 0.0312 15 H2 1.3839 -1.0043 0.9375 H 1 noname 0.0355 16 H3 1.0322 1.7585 1.5928 H 1 noname 0.0276 17 H4 2.4261 1.2648 0.4350 H 1 noname 0.0276 18 H5 -1.7101 1.9161 -0.9111 H 1 noname 0.0313 19 H6 -1.2032 2.8955 0.4046 H 1 noname 0.0313 20 H7 -0.4012 -1.4682 -1.7603 H 1 noname 0.0236 21 H8 -1.3887 -0.3662 -0.7710 H 1 noname 0.0236 22 H9 -0.8425 0.1377 -2.3884 H 1 noname 0.0236 23 H10 2.1461 -1.1180 -1.8279 H 1 noname 0.0236 24 H11 2.0591 0.5236 -2.5104 H 1 noname 0.0236 25 H12 2.8480 0.2542 -0.9377 H 1 noname 0.0236 26 H13 -2.3970 0.8345 1.2779 H 1 noname 0.0576 27 H14 -2.0598 -1.0500 2.4383 H 1 noname 0.0621 28 H15 -0.9668 -2.1851 1.6106 H 1 noname 0.0621 29 H16 -1.1321 -2.8127 4.1669 H 1 noname 0.1386 @BOND 1 1 12 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 5 1 6 3 9 1 7 3 10 1 8 4 6 1 9 4 7 1 10 4 14 1 11 5 6 1 12 5 8 1 13 5 15 1 14 6 16 1 15 6 17 1 16 7 11 1 17 7 18 1 18 7 19 1 19 8 11 2 20 8 12 1 21 9 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 @SUBSTRUCTURE 1 noname 1