@MOLECULE DB03455 32 33 1 SMALL USER_CHARGES @ATOM 1 S1 7.8632 0.8287 0.9047 S.3 1 noname -0.1768 2 C1 6.3202 0.8250 -0.0222 C.3 1 noname 0.0158 3 C2 5.4215 -0.3033 0.4879 C.3 1 noname 0.0771 4 O1 4.2043 -0.3062 -0.2433 O.3 1 noname -0.3473 5 N1 3.4102 -1.3033 0.2075 N.3 1 noname -0.1371 6 C3 2.1569 -1.3063 -0.5453 C.3 1 noname 0.1445 7 C4 1.4789 -0.0256 -0.3668 C.2 1 noname -0.0201 8 C5 1.2994 -2.3830 -0.0586 C.2 1 noname 0.1473 9 C6 1.0402 0.5374 0.8299 C.2 1 noname -0.0262 10 C7 1.1324 0.8952 -1.3608 C.2 1 noname -0.0975 11 O2 0.9308 -3.2889 -0.8370 O.2 1 noname -0.2471 12 O3 0.9045 -2.4002 1.2323 O.3 1 noname -0.2121 13 C8 0.4731 1.7868 0.5295 C.2 1 noname -0.0867 14 C9 1.0002 -0.0217 2.1450 C.2 1 noname -0.0381 15 N2 0.5452 1.9763 -0.8003 N.3 1 noname -0.0742 16 C10 -0.1626 2.5918 1.5300 C.2 1 noname -0.0438 17 C11 0.3244 0.7470 3.1401 C.2 1 noname -0.0538 18 C12 -0.2397 2.0303 2.8396 C.2 1 noname -0.0511 19 H1 7.5996 0.8281 2.1981 H 1 noname 0.1022 20 H2 5.7578 1.7307 0.2049 H 1 noname 0.0402 21 H3 6.5196 0.5528 -1.0586 H 1 noname 0.0402 22 H4 5.9043 -1.2519 0.2528 H 1 noname 0.0596 23 H5 5.1425 -0.0740 1.5163 H 1 noname 0.0596 24 H6 3.6952 -1.9203 0.9546 H 1 noname 0.1561 25 H7 2.3675 -1.4607 -1.6036 H 1 noname 0.0650 26 H8 1.2983 0.7848 -2.4324 H 1 noname 0.0792 27 H9 0.8143 -3.3093 1.5272 H 1 noname 0.2213 28 H10 1.4602 -0.9824 2.3765 H 1 noname 0.0629 29 H11 0.2142 2.7925 -1.2946 H 1 noname 0.1522 30 H12 -0.5664 3.5794 1.3066 H 1 noname 0.0642 31 H13 0.2374 0.3459 4.1499 H 1 noname 0.0622 32 H14 -0.7402 2.5936 3.6273 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 6 5 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 9 14 1 14 10 15 1 15 13 16 1 16 13 15 1 17 14 17 2 18 16 18 2 19 17 18 1 20 1 19 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 10 26 1 28 12 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 @SUBSTRUCTURE 1 noname 1