@MOLECULE DB04798 32 32 1 SMALL USER_CHARGES @ATOM 1 S1 0.0040 0.7012 -0.9418 S.3 1 noname -0.2423 2 N1 1.4408 0.0712 -0.2729 N.2 1 noname -0.2480 3 C1 0.2161 2.3125 -0.3232 C.2 1 noname 0.0563 4 C2 2.0924 1.0742 0.3557 C.2 1 noname 0.0568 5 C3 1.4643 2.3367 0.3318 C.2 1 noname 0.0386 6 C4 -0.7947 3.4030 -0.4337 C.3 1 noname 0.0523 7 O1 3.2865 0.8211 0.9745 O.3 1 noname -0.7981 8 C5 2.0953 3.5491 0.9315 C.3 1 noname 0.0354 9 C6 -0.8456 4.1646 -1.7763 C.3 1 noname -0.0552 10 C7 -2.1827 2.8465 -0.1101 C.3 1 noname -0.0552 11 C8 -0.3950 4.4808 0.5759 C.3 1 noname -0.0552 12 C9 3.0827 4.2408 -0.0278 C.3 1 noname 0.0897 13 N2 3.7348 5.3174 0.7082 N.4 1 noname 0.0000 14 C10 2.4060 4.8004 -1.2041 C.2 1 noname 0.1660 15 O2 2.4882 4.2432 -2.3180 O.2 1 noname -0.2330 16 O3 1.6809 5.9519 -1.1580 O.3 1 noname -0.2011 17 H1 1.2778 4.2505 1.0983 H 1 noname 0.0392 18 H2 2.6817 3.1850 1.7751 H 1 noname 0.0392 19 H3 -0.8767 3.4497 -2.5986 H 1 noname 0.0239 20 H4 -1.7373 4.7907 -1.8052 H 1 noname 0.0239 21 H5 0.0414 4.7907 -1.8726 H 1 noname 0.0239 22 H6 -2.3106 2.7953 0.9711 H 1 noname 0.0239 23 H7 -2.9443 3.5000 -0.5355 H 1 noname 0.0239 24 H8 -2.2820 1.8479 -0.5355 H 1 noname 0.0239 25 H9 -0.5359 4.1009 1.5878 H 1 noname 0.0239 26 H10 0.6523 4.7453 0.4296 H 1 noname 0.0239 27 H11 -1.0166 5.3641 0.4296 H 1 noname 0.0239 28 H12 3.8289 3.5444 -0.4103 H 1 noname 0.1094 29 H13 3.6364 5.1550 1.7001 H 1 noname 0.2561 30 H14 4.7153 5.3443 0.4671 H 1 noname 0.2561 31 H15 3.3046 6.1988 0.4671 H 1 noname 0.2561 32 H16 1.5268 6.1966 -0.2425 H 1 noname 0.2215 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 5 1 8 5 8 1 9 6 9 1 10 6 10 1 11 6 11 1 12 8 12 1 13 12 13 1 14 12 14 1 15 14 15 2 16 14 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 13 31 1 32 16 32 1 @SUBSTRUCTURE 1 noname 1