@MOLECULE DB07547 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 3.4702 0.2750 -0.0565 S 1 noname -0.0975 2 O1 4.0534 0.4901 -1.5200 O.2 1 noname -0.1952 3 O2 2.1528 -0.6117 -0.1360 O.2 1 noname -0.1952 4 N1 3.1013 1.7661 0.6240 N.3 1 noname 0.0943 5 C1 4.6487 -0.5296 0.9215 C.2 1 noname 0.0090 6 C2 2.0160 2.2744 0.0247 C.2 1 noname 0.0616 7 C3 4.2410 -1.3812 1.9416 C.2 1 noname 0.0141 8 C4 6.0034 -0.3245 0.6871 C.2 1 noname 0.0102 9 C5 2.1687 3.0906 -1.1101 C.2 1 noname 0.0526 10 C6 0.7298 1.9821 0.5432 C.2 1 noname 0.0277 11 C7 5.1880 -2.0276 2.7274 C.2 1 noname -0.0445 12 C8 2.8181 -1.5966 2.1878 C.3 1 noname 0.0147 13 C9 6.9503 -0.9710 1.4729 C.2 1 noname -0.0480 14 S2 0.4585 3.4219 -1.4094 S.3 1 noname -0.1946 15 C10 3.3095 3.5072 -1.7862 C.2 1 noname 0.1079 16 C11 -0.3703 2.5374 -0.1192 C.2 1 noname 0.0609 17 C12 6.5426 -1.8225 2.4930 C.2 1 noname -0.0319 18 O3 3.2068 4.2450 -2.7900 O.2 1 noname -0.2515 19 O4 4.5285 3.1151 -1.3586 O.3 1 noname -0.2134 20 C13 -1.7280 2.4262 0.1571 C.2 1 noname -0.0228 21 C14 -2.6567 3.0746 -0.6488 C.2 1 noname -0.0221 22 C15 -2.1571 1.6667 1.2392 C.2 1 noname -0.0221 23 C16 -4.0144 2.9634 -0.3725 C.2 1 noname -0.0102 24 C17 -3.5149 1.5555 1.5155 C.2 1 noname -0.0102 25 C18 -4.4435 2.2038 0.7097 C.2 1 noname 0.0036 26 C19 -5.7055 2.1005 0.9665 C.1 1 noname 0.0608 27 N2 -6.8268 2.0087 1.1947 N.1 1 noname -0.1840 28 H1 3.5112 2.3282 1.3562 H 1 noname 0.1506 29 H2 6.3231 0.3433 -0.1129 H 1 noname 0.0639 30 H3 0.5913 1.3517 1.4216 H 1 noname 0.0655 31 H4 4.8682 -2.6954 3.5274 H 1 noname 0.0625 32 H5 2.6353 -1.6242 3.2620 H 1 noname 0.0280 33 H6 2.2452 -0.7832 1.7426 H 1 noname 0.0280 34 H7 2.5116 -2.5431 1.7426 H 1 noname 0.0280 35 H8 8.0126 -0.8102 1.2891 H 1 noname 0.0623 36 H9 7.2852 -2.3295 3.1092 H 1 noname 0.0622 37 H10 4.5446 3.1100 -0.3988 H 1 noname 0.2217 38 H11 -2.3202 3.6702 -1.4974 H 1 noname 0.0629 39 H12 -1.4289 1.1583 1.8712 H 1 noname 0.0629 40 H13 -4.7426 3.4718 -1.0044 H 1 noname 0.0636 41 H14 -3.8513 0.9599 2.3641 H 1 noname 0.0636 @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 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 11 17 2 17 13 17 1 18 14 16 1 19 15 18 2 20 15 19 1 21 16 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 26 27 3 30 4 28 1 31 8 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 17 36 1 39 19 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1