@MOLECULE DB02186 34 34 1 SMALL USER_CHARGES @ATOM 1 S1 -3.2357 -1.2228 -2.2672 S 1 noname 0.0198 2 O1 -4.3513 -2.0982 -1.5482 O.2 1 noname -0.1289 3 O2 -3.1939 -1.5847 -3.8149 O.2 1 noname -0.1289 4 O3 -1.7299 -1.5474 -1.5719 O.3 1 noname -0.1054 5 O4 -3.6000 0.4170 -2.0818 O.3 1 noname -0.1169 6 C1 -1.1620 -0.3395 -1.0873 C.3 1 noname 0.1013 7 C2 0.2083 -0.6350 -0.4545 C.3 1 noname 0.1145 8 O5 1.0803 -1.2176 -1.4655 O.3 1 noname -0.3425 9 C3 0.6933 0.6741 0.2370 C.3 1 noname 0.1103 10 C4 2.5243 -1.0310 -1.3453 C.3 1 noname 0.1733 11 O6 -0.4086 1.5520 0.4145 O.3 1 noname -0.3874 12 C5 1.7910 1.3842 -0.5995 C.3 1 noname 0.1032 13 O7 3.1651 -1.5347 -2.5080 O.3 1 noname -0.3664 14 C6 2.9133 0.4671 -1.1445 C.3 1 noname 0.0934 15 O8 1.1863 2.0839 -1.6771 O.3 1 noname -0.3883 16 N1 4.0400 0.5511 -0.3010 N.3 1 noname -0.0737 17 C7 5.1688 1.1201 -0.7455 C.2 1 noname 0.0386 18 O9 6.1677 1.1946 0.0023 O.2 1 noname -0.2973 19 C8 5.2320 1.6531 -2.1032 C.3 1 noname 0.0095 20 H1 -3.6474 0.6306 -1.1471 H 1 noname 0.2408 21 H2 -1.0016 0.2792 -1.9702 H 1 noname 0.0615 22 H3 -1.8338 -0.0003 -0.2987 H 1 noname 0.0615 23 H4 0.2187 -1.4324 0.2886 H 1 noname 0.0657 24 H5 1.0579 0.4664 1.2430 H 1 noname 0.0656 25 H6 2.8439 -1.6542 -0.5101 H 1 noname 0.0938 26 H7 -0.5685 1.6793 1.3524 H 1 noname 0.2106 27 H8 2.2602 2.1347 0.0367 H 1 noname 0.0647 28 H9 3.1545 -2.4944 -2.4889 H 1 noname 0.2133 29 H10 3.2253 0.8701 -2.1080 H 1 noname 0.0550 30 H11 0.8319 1.4539 -2.3089 H 1 noname 0.2106 31 H12 4.0385 0.1951 0.6442 H 1 noname 0.1316 32 H13 5.2652 0.8291 -2.8159 H 1 noname 0.0324 33 H14 4.3500 2.2641 -2.2951 H 1 noname 0.0324 34 H15 6.1280 2.2641 -2.2124 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 12 15 1 15 12 14 1 16 14 16 1 17 16 17 1 18 17 18 2 19 17 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 16 31 1 32 19 32 1 33 19 33 1 34 19 34 1 @SUBSTRUCTURE 1 noname 1