@MOLECULE 69731936 34 34 1 SMALL USER_CHARGES @ATOM 1 O1 3.6944 0.9310 -0.4213 O.3 1 noname -0.2763 2 O2 4.1402 7.1581 0.3090 O.3 1 noname -0.3940 3 O3 -1.0350 3.8951 1.1828 O.3 1 noname -0.3915 4 O4 6.2241 3.9558 1.7248 O.3 1 noname -0.2133 5 O5 5.2874 5.9111 2.3346 O.2 1 noname -0.2488 6 N1 3.4688 3.5966 0.6371 N.3 1 noname -0.2992 7 N2 0.1946 -0.0302 0.1096 N.2 1 noname -0.2529 8 C1 2.4754 3.4909 -0.4303 C.3 1 noname 0.0245 9 C2 1.6881 2.2756 -0.2440 C.2 1 noname 0.0073 10 C3 4.2571 4.8136 0.4505 C.3 1 noname 0.1173 11 C4 0.2735 2.3899 -0.0631 C.2 1 noname -0.0049 12 C5 2.3579 1.0113 -0.2485 C.2 1 noname 0.0323 13 C6 3.3745 5.9760 0.4902 C.3 1 noname 0.0682 14 C7 1.5621 -0.1691 -0.0634 C.2 1 noname 0.0275 15 C8 -0.3836 3.6936 -0.0628 C.3 1 noname 0.0702 16 C9 -0.4786 1.1806 0.1182 C.2 1 noname -0.0064 17 C10 5.2967 4.9242 1.5675 C.2 1 noname 0.1450 18 C11 2.1822 -1.4909 -0.0575 C.3 1 noname 0.0427 19 H1 1.8165 4.3587 -0.4007 H 1 noname 0.0480 20 H2 2.9813 3.4517 -1.3950 H 1 noname 0.0480 21 H3 4.7631 4.7744 -0.5142 H 1 noname 0.0598 22 H4 2.9944 3.6333 1.5416 H 1 noname 0.1234 23 H5 2.6339 5.8972 -0.3056 H 1 noname 0.0585 24 H6 2.8686 6.0152 1.4549 H 1 noname 0.0585 25 H7 -1.1183 3.7303 -0.8672 H 1 noname 0.0615 26 H8 0.3604 4.4756 -0.2144 H 1 noname 0.0615 27 H9 -1.4895 1.2122 0.2508 H 1 noname 0.0843 28 H10 1.7589 -2.0944 -0.8605 H 1 noname 0.0296 29 H11 1.9936 -1.9764 0.9000 H 1 noname 0.0296 30 H12 3.2570 -1.3887 -0.2076 H 1 noname 0.0296 31 H13 3.9971 1.6780 -0.9788 H 1 noname 0.2182 32 H14 3.5478 7.9383 0.3357 H 1 noname 0.2101 33 H15 -1.4761 4.7703 1.1829 H 1 noname 0.2105 34 H16 6.5851 3.7631 2.6152 H 1 noname 0.2213 @BOND 1 1 12 1 2 1 31 1 3 2 13 1 4 2 32 1 5 3 15 1 6 3 33 1 7 4 17 1 8 4 34 1 9 5 17 2 10 6 8 1 11 10 6 1 12 6 22 1 13 7 14 2 14 7 16 1 15 8 9 1 16 8 19 1 17 8 20 1 18 9 11 1 19 9 12 2 20 10 13 1 21 10 17 1 22 10 21 1 23 11 15 1 24 11 16 2 25 12 14 1 26 13 23 1 27 13 24 1 28 14 18 1 29 15 25 1 30 15 26 1 31 16 27 1 32 18 28 1 33 18 29 1 34 18 30 1 @SUBSTRUCTURE 1 noname 1