@MOLECULE 71587978 32 33 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4665 1.6833 -0.8649 O.3 1 noname -0.2244 2 O2 -6.8638 -1.4582 -0.9035 O.3 1 noname -0.2722 3 O3 -8.1078 -0.1381 -3.0328 O.2 1 noname -0.2880 4 N1 0.6652 1.5158 -0.2563 N.3 1 noname 0.0076 5 N2 -0.3772 -0.2189 0.2386 N.2 1 noname -0.1903 6 C1 1.8490 -0.1038 1.1386 C.3 1 noname 0.0020 7 C2 3.0600 -0.2372 0.2131 C.3 1 noname -0.0495 8 C3 0.7289 0.3779 0.3916 C.2 1 noname 0.0056 9 C4 4.2585 -0.7527 1.0124 C.3 1 noname -0.0650 10 C5 -1.0631 0.5619 -0.4792 C.2 1 noname 0.0394 11 C6 -4.2637 0.7592 -1.9135 C.2 1 noname -0.0228 12 C7 -2.3015 0.2610 -0.8046 C.2 1 noname 0.0242 13 C8 -2.9953 1.0316 -1.6370 C.2 1 noname -0.0193 14 C9 -4.9786 -0.2207 -1.2632 C.2 1 noname 0.0120 15 C10 -4.8510 1.4371 -2.9364 C.2 1 noname -0.0177 16 C11 -6.2344 -0.5253 -1.5933 C.2 1 noname 0.0306 17 C12 -6.1012 1.1530 -3.3296 C.2 1 noname 0.0388 18 C13 -6.9377 0.1325 -2.6861 C.2 1 noname 0.0913 19 H1 1.6092 -1.0776 1.5658 H 1 noname 0.0343 20 H2 2.0799 0.5977 1.9403 H 1 noname 0.0343 21 H3 2.8291 -0.9388 -0.5885 H 1 noname 0.0268 22 H4 3.2998 0.7365 -0.2140 H 1 noname 0.0268 23 H5 5.1212 -0.8477 0.3531 H 1 noname 0.0230 24 H6 4.0187 -1.7264 1.4396 H 1 noname 0.0230 25 H7 4.4894 -0.0511 1.8141 H 1 noname 0.0230 26 H8 1.3888 1.5618 -0.9007 H 1 noname 0.1632 27 H9 -2.7228 -0.5503 -0.4245 H 1 noname 0.0668 28 H10 -2.5605 1.8168 -2.0548 H 1 noname 0.0630 29 H11 -4.5453 -0.7171 -0.5244 H 1 noname 0.0657 30 H12 -4.3465 2.1526 -3.3986 H 1 noname 0.0630 31 H13 -6.4794 1.6573 -4.0930 H 1 noname 0.0664 32 H14 -7.7702 -1.5715 -1.2585 H 1 noname 0.2183 @BOND 1 1 4 1 2 1 10 1 3 2 16 1 4 2 32 1 5 3 18 2 6 4 8 1 7 4 26 1 8 5 8 2 9 5 10 1 10 6 7 1 11 6 8 1 12 6 19 1 13 6 20 1 14 7 9 1 15 7 21 1 16 7 22 1 17 9 23 1 18 9 24 1 19 9 25 1 20 10 12 2 21 11 13 2 22 11 14 1 23 11 15 1 24 12 13 1 25 12 27 1 26 13 28 1 27 14 16 2 28 14 29 1 29 15 17 2 30 15 30 1 31 16 18 1 32 17 18 1 33 17 31 1 @SUBSTRUCTURE 1 noname 1