@MOLECULE DB04109 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8501 -2.7798 -2.1843 O.3 1 noname -0.2355 2 C1 -3.0757 -3.0802 -2.8469 C.3 1 noname 0.0566 3 B1 -2.4218 -2.0113 -0.9999 B 1 noname 0.1933 4 C2 -4.1755 -2.0780 -2.4430 C.3 1 noname 0.0566 5 O2 -3.8186 -1.4238 -1.2336 O.3 1 noname -0.2355 6 O3 -1.4441 -1.6219 0.1187 O.3 1 noname -0.2342 7 C3 -2.1130 -1.1822 1.2845 C.3 1 noname 0.0602 8 C4 -1.0828 -0.5579 2.1270 C.2 1 noname -0.0355 9 C5 -0.3119 -1.3852 3.0030 C.2 1 noname -0.0377 10 C6 -0.8816 0.8539 2.0293 C.2 1 noname -0.0377 11 C7 0.6942 -0.7802 3.8307 C.2 1 noname -0.0193 12 C8 0.1213 1.4770 2.8490 C.2 1 noname -0.0193 13 C9 0.8858 0.6421 3.7362 C.2 1 noname -0.0091 14 C10 1.8322 1.2236 4.5209 C.2 1 noname -0.0002 15 N1 2.0255 2.4824 4.4598 N.2 1 noname 0.1637 16 N2 2.5452 0.4904 5.3395 N.3 1 noname -0.1010 17 H1 -2.8670 -2.9386 -3.9074 H 1 noname 0.0573 18 H2 -3.3657 -4.0629 -2.4751 H 1 noname 0.0573 19 H3 -4.2073 -1.2900 -3.1955 H 1 noname 0.0573 20 H4 -5.0773 -2.6429 -2.2069 H 1 noname 0.0573 21 H5 -2.8141 -0.4072 0.9748 H 1 noname 0.0602 22 H6 -2.4767 -2.0730 1.7967 H 1 noname 0.0602 23 H7 -0.4886 -2.4601 3.0394 H 1 noname 0.0626 24 H8 -1.4838 1.4462 1.3404 H 1 noname 0.0626 25 H9 1.2954 -1.3833 4.5111 H 1 noname 0.0631 26 H10 0.2971 2.5516 2.7993 H 1 noname 0.0631 27 H11 2.9666 2.8482 4.4356 H 1 noname 0.2870 28 H12 1.2375 3.1137 4.4356 H 1 noname 0.2870 29 H13 2.1930 -0.4021 5.6551 H 1 noname 0.1297 30 H14 3.4471 0.8175 5.6551 H 1 noname 0.1297 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 2 17 1 19 2 18 1 20 4 19 1 21 4 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 @SUBSTRUCTURE 1 noname 1