@MOLECULE 119058002 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3801 0.9113 1.1508 O.3 1 noname -0.2441 2 O2 -4.9648 -1.2375 2.0919 O.3 1 noname -0.2431 3 O3 -0.7785 2.7799 4.5308 O.2 1 noname -0.2920 4 N1 -2.7111 4.9635 2.2578 N.3 1 noname -0.2996 5 C1 -1.7232 4.5092 3.3190 C.3 1 noname 0.0700 6 C2 -1.7335 3.0565 3.7589 C.2 1 noname 0.0999 7 C3 -2.6189 1.9591 3.4101 C.2 1 noname -0.0181 8 C4 -1.7725 5.3987 4.6207 C.3 1 noname -0.0421 9 C5 -3.7752 2.0604 2.5843 C.2 1 noname 0.0248 10 C6 -4.4209 0.9236 2.0892 C.2 1 noname 0.0437 11 C7 -4.1153 -0.3242 2.5937 C.2 1 noname 0.0495 12 C8 -2.3227 0.6561 3.9033 C.2 1 noname -0.0157 13 C9 -2.6119 6.4502 2.0139 C.3 1 noname -0.0129 14 C10 -2.4735 4.3794 0.8997 C.3 1 noname -0.0129 15 C11 -3.0916 -0.4723 3.5432 C.2 1 noname -0.0049 16 C12 -5.9123 -0.3952 1.3988 C.3 1 noname 0.1587 17 H1 -0.7232 4.6916 2.8900 H 1 noname 0.0550 18 H2 -1.0524 5.0732 5.3757 H 1 noname 0.0251 19 H3 -2.7931 5.3948 5.0315 H 1 noname 0.0251 20 H4 -1.4432 6.4219 4.4328 H 1 noname 0.0251 21 H5 -4.1637 2.9468 2.2933 H 1 noname 0.0658 22 H6 -1.5574 0.5149 4.5656 H 1 noname 0.0631 23 H7 -3.3408 6.8048 1.2823 H 1 noname 0.0394 24 H8 -2.8478 7.0711 2.8763 H 1 noname 0.0394 25 H9 -1.5844 6.6911 1.6932 H 1 noname 0.0394 26 H10 -3.3706 4.5547 0.2989 H 1 noname 0.0394 27 H11 -2.2813 3.3162 0.9320 H 1 noname 0.0394 28 H12 -1.6259 4.8835 0.4353 H 1 noname 0.0394 29 H13 -2.9159 -1.3772 3.9771 H 1 noname 0.0651 30 H14 -6.8236 -0.3099 1.9909 H 1 noname 0.0892 31 H15 -6.2256 -0.8624 0.4652 H 1 noname 0.0892 @BOND 1 1 10 1 2 1 16 1 3 2 11 1 4 2 16 1 5 3 6 2 6 4 5 1 7 4 13 1 8 4 14 1 9 5 6 1 10 5 8 1 11 5 17 1 12 6 7 1 13 7 9 2 14 7 12 1 15 8 18 1 16 8 19 1 17 8 20 1 18 9 10 1 19 9 21 1 20 10 11 2 21 11 15 1 22 12 15 2 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 16 31 1 @SUBSTRUCTURE 1 noname 1