@MOLECULE 71777151 34 35 1 SMALL USER_CHARGES @ATOM 1 O1 -6.4805 3.2053 6.7210 O.3 1 noname -0.2441 2 O2 -5.8496 2.3339 8.8416 O.3 1 noname -0.2431 3 O3 -0.5937 3.2776 5.5228 O.2 1 noname -0.2919 4 N1 -3.1359 4.6540 3.1947 N.3 1 noname -0.2994 5 C1 -1.8090 4.3034 3.8442 C.3 1 noname 0.0726 6 C2 -0.7746 5.4935 3.7764 C.3 1 noname -0.0329 7 C3 -1.7621 3.5983 5.1813 C.2 1 noname 0.1000 8 C4 -2.7953 3.2222 6.1111 C.2 1 noname -0.0181 9 C5 -1.1413 6.7691 4.5826 C.3 1 noname -0.0634 10 C6 -3.0596 4.9156 1.7307 C.3 1 noname -0.0129 11 C7 -3.9805 5.7446 3.8246 C.3 1 noname -0.0129 12 C8 -4.1891 3.2950 5.8289 C.2 1 noname 0.0248 13 C9 -5.1470 3.0679 6.8362 C.2 1 noname 0.0437 14 C10 -2.4550 2.7200 7.4158 C.2 1 noname -0.0156 15 C11 -4.7781 2.5953 8.0765 C.2 1 noname 0.0495 16 C12 -3.4200 2.3870 8.3799 C.2 1 noname -0.0049 17 C13 -6.8845 2.9793 8.0804 C.3 1 noname 0.1587 18 H1 -1.4025 3.5262 3.1958 H 1 noname 0.0552 19 H2 -0.5929 5.7889 2.7510 H 1 noname 0.0284 20 H3 0.1997 5.1652 4.1365 H 1 noname 0.0284 21 H4 -0.2698 7.4333 4.6949 H 1 noname 0.0231 22 H5 -1.8966 7.3924 4.1218 H 1 noname 0.0231 23 H6 -1.4661 6.5138 5.5923 H 1 noname 0.0231 24 H7 -4.0500 5.0741 1.2896 H 1 noname 0.0394 25 H8 -2.5860 4.0967 1.1931 H 1 noname 0.0394 26 H9 -2.4739 5.8189 1.5523 H 1 noname 0.0394 27 H10 -5.0602 5.5716 3.6443 H 1 noname 0.0394 28 H11 -3.8989 5.7467 4.9041 H 1 noname 0.0394 29 H12 -3.7758 6.7254 3.3958 H 1 noname 0.0394 30 H13 -4.5358 3.5153 4.9068 H 1 noname 0.0658 31 H14 -1.4749 2.5808 7.6710 H 1 noname 0.0631 32 H15 -3.1378 1.9919 9.2807 H 1 noname 0.0651 33 H16 -7.7838 2.3636 8.0947 H 1 noname 0.0892 34 H17 -7.0485 3.9581 8.5312 H 1 noname 0.0892 @BOND 1 1 13 1 2 1 17 1 3 2 15 1 4 2 17 1 5 3 7 2 6 4 5 1 7 4 10 1 8 4 11 1 9 5 6 1 10 5 7 1 11 5 18 1 12 6 9 1 13 6 19 1 14 6 20 1 15 7 8 1 16 8 12 2 17 8 14 1 18 9 21 1 19 9 22 1 20 9 23 1 21 10 24 1 22 10 25 1 23 10 26 1 24 11 27 1 25 11 28 1 26 11 29 1 27 12 13 1 28 12 30 1 29 13 15 2 30 14 16 2 31 14 31 1 32 15 16 1 33 16 32 1 34 17 33 1 35 17 34 1 @SUBSTRUCTURE 1 noname 1