@MOLECULE DB02674 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 2.0041 1.0284 1.3267 S.3 1 noname -0.1551 2 C1 1.6825 -0.2097 0.0277 C.3 1 noname 0.0222 3 C2 0.5618 2.1622 1.1826 C.3 1 noname 0.0111 4 C3 0.1421 -0.0006 -0.0370 C.3 1 noname 0.0438 5 C4 2.5651 0.0955 -1.2080 C.3 1 noname -0.0392 6 C5 -0.2939 1.4614 0.1262 C.3 1 noname 0.0413 7 N1 -0.5357 -0.3787 -1.2845 N.3 1 noname -0.0687 8 C6 2.2943 -0.9441 -2.2974 C.3 1 noname -0.0428 9 N2 -0.1105 1.9185 -1.2601 N.3 1 noname -0.0689 10 C7 -0.7671 0.8606 -2.0395 C.2 1 noname -0.0375 11 C8 3.1662 -0.6427 -3.5181 C.3 1 noname 0.0335 12 O1 -1.3900 0.9875 -3.1158 O.2 1 noname -0.2929 13 C9 2.9078 -1.6347 -4.5576 C.2 1 noname 0.1348 14 O2 3.5191 -1.5731 -5.6462 O.2 1 noname -0.2559 15 O3 2.0085 -2.6186 -4.3432 O.3 1 noname -0.2189 16 H1 1.8879 -1.2802 0.0285 H 1 noname 0.0433 17 H2 -0.0338 2.1509 2.0954 H 1 noname 0.0397 18 H3 0.8573 3.1117 0.7363 H 1 noname 0.0397 19 H4 -0.1879 -0.6770 0.7515 H 1 noname 0.0498 20 H5 2.2355 1.0554 -1.6056 H 1 noname 0.0278 21 H6 3.6019 -0.0398 -0.9002 H 1 noname 0.0278 22 H7 -1.3084 1.6706 0.4654 H 1 noname 0.0495 23 H8 -0.7935 -1.3129 -1.5690 H 1 noname 0.1327 24 H9 2.6251 -1.9054 -1.9042 H 1 noname 0.0272 25 H10 1.2586 -0.8102 -2.6097 H 1 noname 0.0272 26 H11 0.3517 2.7522 -1.5939 H 1 noname 0.1327 27 H12 2.8396 0.3130 -3.9280 H 1 noname 0.0372 28 H13 4.2060 -0.7821 -3.2225 H 1 noname 0.0372 29 H14 1.8924 -2.7457 -3.3988 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 1 11 8 11 1 12 9 10 1 13 10 12 2 14 11 13 1 15 13 14 2 16 13 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 11 28 1 30 15 29 1 @SUBSTRUCTURE 1 noname 1