@MOLECULE DB07313 33 34 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9512 -1.6651 -0.0458 S 1 noname -0.0974 2 O1 0.0360 -2.6652 0.6981 O.2 1 noname -0.1953 3 O2 -2.2264 -2.4636 -0.5600 O.2 1 noname -0.1953 4 N1 -1.4368 -0.4610 1.0204 N.3 1 noname 0.0868 5 C1 -0.1377 -0.9479 -1.3937 C.2 1 noname 0.0194 6 C2 -1.6292 -0.9917 2.2358 C.2 1 noname 0.0186 7 C3 0.5672 0.2387 -1.2290 C.2 1 noname 0.0128 8 C4 -0.1891 -1.5584 -2.6415 C.2 1 noname 0.0128 9 C5 -2.0370 -0.1833 3.2904 C.2 1 noname 0.0051 10 C6 -1.4211 -2.3505 2.4417 C.2 1 noname -0.0310 11 C7 1.2208 0.8149 -2.3120 C.2 1 noname -0.0361 12 C8 0.4645 -0.9822 -3.7245 C.2 1 noname -0.0361 13 C9 -2.2451 1.1755 3.0845 C.2 1 noname 0.0878 14 C10 -2.2366 -0.7337 4.5511 C.2 1 noname -0.0098 15 C11 -1.6208 -2.9009 3.7024 C.2 1 noname -0.0384 16 C12 1.1694 0.2044 -3.5598 C.2 1 noname -0.0298 17 O3 -2.6118 1.9025 4.0329 O.2 1 noname -0.2583 18 O4 -2.0512 1.7101 1.8601 O.3 1 noname -0.2181 19 C13 -2.0285 -2.0925 4.7571 C.2 1 noname -0.0544 20 C14 -2.2382 -2.6706 6.0812 C.3 1 noname -0.0037 21 H1 -1.6045 0.5313 0.9352 H 1 noname 0.1506 22 H2 0.6075 0.7173 -0.2506 H 1 noname 0.0639 23 H3 -0.7419 -2.4889 -2.7706 H 1 noname 0.0639 24 H4 -1.1014 -2.9844 1.6147 H 1 noname 0.0640 25 H5 1.7736 1.7454 -2.1829 H 1 noname 0.0623 26 H6 0.4243 -1.4609 -4.7029 H 1 noname 0.0623 27 H7 -2.5564 -0.0998 5.3782 H 1 noname 0.0634 28 H8 -1.4576 -3.9664 3.8639 H 1 noname 0.0626 29 H9 1.6820 0.6563 -4.4091 H 1 noname 0.0622 30 H10 -1.9492 1.0057 1.2158 H 1 noname 0.2216 31 H11 -2.2268 -3.7582 6.0088 H 1 noname 0.0279 32 H12 -1.4432 -2.3427 6.7509 H 1 noname 0.0279 33 H13 -3.2013 -2.3427 6.4725 H 1 noname 0.0279 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 2 20 15 19 1 21 19 20 1 22 4 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 18 30 1 32 20 31 1 33 20 32 1 34 20 33 1 @SUBSTRUCTURE 1 noname 1