@MOLECULE 69046696 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 1.9110 -1.2234 -0.2901 O.3 1 noname -0.2864 2 C1 -0.7113 -1.2564 0.6812 C.3 1 noname 0.0222 3 C2 -1.4196 -1.9601 -0.4780 C.3 1 noname -0.0468 4 C3 -0.0825 -0.0314 0.1957 C.2 1 noname -0.0311 5 C4 -0.3994 -2.3065 -1.5643 C.3 1 noname -0.0556 6 C5 -1.7315 -0.9100 1.7675 C.3 1 noname -0.0583 7 C6 1.2237 -0.0615 -0.2785 C.2 1 noname -0.0153 8 C7 -0.7902 1.1649 0.2076 C.2 1 noname -0.0661 9 C8 1.8223 1.1048 -0.7408 C.2 1 noname -0.0331 10 C9 -1.1078 -3.0103 -2.7235 C.3 1 noname -0.0653 11 C10 -0.1916 2.3311 -0.2547 C.2 1 noname -0.0773 12 C11 1.1146 2.3011 -0.7289 C.2 1 noname -0.0676 13 C12 3.1944 1.0732 -1.2389 C.3 1 noname 0.0088 14 H1 0.0508 -1.9163 1.0957 H 1 noname 0.0350 15 H2 -1.8890 -2.8747 -0.1155 H 1 noname 0.0272 16 H3 -2.1818 -1.3002 -0.8925 H 1 noname 0.0272 17 H4 0.3627 -2.9664 -1.1498 H 1 noname 0.0264 18 H5 0.0700 -1.3920 -1.9268 H 1 noname 0.0264 19 H6 -1.2269 -0.4086 2.5934 H 1 noname 0.0236 20 H7 -2.2009 -1.8245 2.1300 H 1 noname 0.0236 21 H8 -2.4936 -0.2500 1.3530 H 1 noname 0.0236 22 H9 -1.7488 1.1870 0.5556 H 1 noname 0.0626 23 H10 -0.3809 -3.2571 -3.4974 H 1 noname 0.0230 24 H11 -1.5772 -3.9248 -2.3610 H 1 noname 0.0230 25 H12 -1.8699 -2.3504 -3.1380 H 1 noname 0.0230 26 H13 -0.7109 3.2090 -0.2459 H 1 noname 0.0622 27 H14 1.5539 3.1569 -1.0681 H 1 noname 0.0626 28 H15 3.2110 1.3993 -2.2788 H 1 noname 0.0280 29 H16 3.5824 0.0569 -1.1706 H 1 noname 0.0280 30 H17 3.8141 1.7397 -0.6391 H 1 noname 0.0280 31 H18 2.7140 -1.1335 0.2645 H 1 noname 0.2182 @BOND 1 1 7 1 2 1 31 1 3 2 3 1 4 2 4 1 5 2 6 1 6 2 14 1 7 3 5 1 8 3 15 1 9 3 16 1 10 4 7 1 11 4 8 2 12 5 10 1 13 5 17 1 14 5 18 1 15 6 19 1 16 6 20 1 17 6 21 1 18 7 9 2 19 8 11 1 20 8 22 1 21 9 12 1 22 9 13 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 12 2 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 13 30 1 @SUBSTRUCTURE 1 noname 1