@MOLECULE DB01581 30 31 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9315 -1.7061 -0.1730 S 1 noname -0.0901 2 O1 0.1890 -2.7290 0.3754 O.2 1 noname -0.1935 3 O2 -2.2440 -2.5303 -0.5995 O.2 1 noname -0.1935 4 N1 -1.4158 -0.6347 1.0761 N.3 1 noname 0.1314 5 C1 -0.1344 -0.8949 -1.5129 C.2 1 noname -0.0162 6 C2 -1.6967 -1.0408 2.3357 C.2 1 noname 0.0919 7 C3 0.6089 0.3041 -1.2892 C.2 1 noname 0.0117 8 C4 -0.1649 -1.5480 -2.7807 C.2 1 noname 0.0117 9 N2 -2.0606 -0.1856 3.3598 N.2 1 noname -0.2215 10 N3 -1.5537 -2.3692 2.6244 N.2 1 noname -0.2250 11 C5 1.3044 0.9063 -2.3846 C.2 1 noname -0.0445 12 C6 0.5246 -0.9601 -3.8819 C.2 1 noname -0.0445 13 C7 -2.2469 -0.6318 4.6446 C.2 1 noname 0.0152 14 C8 -1.7419 -2.8626 3.8838 C.2 1 noname 0.0111 15 C9 1.2364 0.2620 -3.6618 C.2 1 noname -0.0032 16 C10 -2.0887 -2.0052 4.9581 C.2 1 noname -0.0212 17 C11 -2.6105 0.3146 5.6953 C.3 1 noname 0.0346 18 N4 1.8681 0.8294 -4.6985 N.3 1 noname -0.1510 19 H1 -1.5535 0.3658 1.0690 H 1 noname 0.1538 20 H2 0.6449 0.7532 -0.2966 H 1 noname 0.0639 21 H3 -0.7083 -2.4845 -2.9065 H 1 noname 0.0639 22 H4 1.8695 1.8287 -2.2501 H 1 noname 0.0639 23 H5 0.5082 -1.4318 -4.8644 H 1 noname 0.0639 24 H6 -1.6160 -3.9353 4.0307 H 1 noname 0.0841 25 H7 -2.2264 -2.3820 5.9716 H 1 noname 0.0657 26 H8 -2.9189 -0.2325 6.5862 H 1 noname 0.0295 27 H9 -1.7510 0.9413 5.9331 H 1 noname 0.0295 28 H10 -3.4331 0.9413 5.3509 H 1 noname 0.0295 29 H11 1.3592 1.0433 -5.5443 H 1 noname 0.1242 30 H12 2.8530 1.0433 -4.6340 H 1 noname 0.1242 @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 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 16 1 19 15 18 1 20 4 19 1 21 7 20 1 22 8 21 1 23 11 22 1 24 12 23 1 25 14 24 1 26 16 25 1 27 17 26 1 28 17 27 1 29 17 28 1 30 18 29 1 31 18 30 1 @SUBSTRUCTURE 1 noname 1