@MOLECULE DB04394 30 31 1 SMALL USER_CHARGES @ATOM 1 S1 3.1162 3.3353 0.0624 S 1 noname -0.1198 2 O1 4.2003 3.9398 1.0804 O.2 1 noname -0.1995 3 O2 3.3882 3.8953 -1.4179 O.2 1 noname -0.1995 4 N1 1.5231 3.9457 0.5640 N.3 1 noname -0.0106 5 C1 3.1605 1.5599 0.0504 C.2 1 noname 0.0430 6 C2 1.9004 0.9153 -0.0174 C.2 1 noname 0.1013 7 C3 4.3758 0.8168 0.0993 C.2 1 noname 0.0507 8 C4 1.8351 -0.5137 0.0088 C.2 1 noname 0.0797 9 C5 4.3234 -0.6097 0.0848 C.2 1 noname 0.0145 10 N2 0.5853 -0.9196 0.0098 N.2 1 noname -0.0053 11 C6 3.0491 -1.3092 0.0437 C.2 1 noname 0.0886 12 O3 0.1384 -1.8373 0.5703 O.2 1 noname -0.1428 13 O4 -0.2261 -0.2343 -0.6774 O.3 1 noname -0.1428 14 N3 3.0937 -2.7184 -0.0782 N.3 1 noname -0.1133 15 C7 2.2788 -3.5728 -0.7473 C.2 1 noname 0.1348 16 C8 4.1992 -3.5800 0.2850 C.3 1 noname 0.0114 17 O5 1.1116 -3.9035 -0.4568 O.2 1 noname -0.2743 18 C9 3.0335 -4.4397 -1.6298 C.3 1 noname 0.0230 19 C10 4.3453 -4.5855 -0.8616 C.3 1 noname -0.0312 20 H1 1.3836 4.9358 0.7064 H 1 noname 0.1404 21 H2 0.7577 3.3022 0.7064 H 1 noname 0.1404 22 H3 0.9911 1.5122 -0.0890 H 1 noname 0.0664 23 H4 5.3343 1.3335 0.1472 H 1 noname 0.0640 24 H5 5.2599 -1.1669 0.1052 H 1 noname 0.0640 25 H6 5.0896 -2.9517 0.3071 H 1 noname 0.0440 26 H7 3.8916 -4.1209 1.1799 H 1 noname 0.0440 27 H8 2.5267 -5.4042 -1.6599 H 1 noname 0.0361 28 H9 3.2183 -3.8920 -2.5539 H 1 noname 0.0361 29 H10 5.1542 -4.2461 -1.5086 H 1 noname 0.0285 30 H11 4.3747 -5.5869 -0.4320 H 1 noname 0.0285 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 14 15 1 16 14 16 1 17 15 17 2 18 15 18 1 19 16 19 1 20 18 19 1 21 4 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 9 24 1 26 16 25 1 27 16 26 1 28 18 27 1 29 18 28 1 30 19 29 1 31 19 30 1 @SUBSTRUCTURE 1 noname 1