@MOLECULE DB02219 33 33 1 SMALL USER_CHARGES @ATOM 1 S1 -3.3269 -3.7564 3.2340 S 1 noname 0.0265 2 O1 -3.7422 -3.5589 4.7560 O.2 1 noname -0.1609 3 O2 -4.6045 -4.1775 2.3863 O.2 1 noname -0.1609 4 O3 -2.1531 -4.9672 3.1229 O.3 1 noname -0.1456 5 C1 -2.6605 -2.2138 2.5888 C.3 1 noname 0.0834 6 C2 -2.1822 -2.4266 1.1511 C.3 1 noname -0.0220 7 C3 -1.6158 -1.1153 0.6028 C.3 1 noname -0.0033 8 N1 -1.1588 -1.3187 -0.7710 N.3 1 noname -0.3139 9 C4 -0.6176 -0.0657 -1.2950 C.3 1 noname 0.0068 10 C5 -1.7337 1.0355 -1.2731 C.3 1 noname -0.0377 11 C6 0.1071 -0.3392 -2.6600 C.3 1 noname -0.0377 12 C7 -1.6335 2.0918 -2.4140 C.3 1 noname -0.0518 13 C8 -0.6934 0.1026 -3.9241 C.3 1 noname -0.0518 14 C9 -1.3538 1.5179 -3.8431 C.3 1 noname -0.0532 15 H1 -1.8894 -5.2392 4.0050 H 1 noname 0.2384 16 H2 -3.4637 -1.4833 2.4922 H 1 noname 0.0488 17 H3 -1.7513 -1.9555 3.1318 H 1 noname 0.0488 18 H4 -1.3532 -3.1328 1.1966 H 1 noname 0.0293 19 H5 -3.0656 -2.6606 0.5570 H 1 noname 0.0293 20 H6 -2.4375 -0.4016 0.5432 H 1 noname 0.0428 21 H7 -0.7251 -0.8738 1.1828 H 1 noname 0.0428 22 H8 -1.2092 -2.1899 -1.2794 H 1 noname 0.1224 23 H9 0.1573 0.2876 -0.6147 H 1 noname 0.0464 24 H10 -2.6722 0.5087 -1.4455 H 1 noname 0.0282 25 H11 -1.5826 1.5912 -0.3476 H 1 noname 0.0282 26 H12 1.0024 0.2825 -2.6496 H 1 noname 0.0282 27 H13 0.1969 -1.4228 -2.7355 H 1 noname 0.0282 28 H14 -2.6209 2.5499 -2.4711 H 1 noname 0.0267 29 H15 -0.7635 2.7008 -2.1682 H 1 noname 0.0267 30 H16 0.0432 0.1700 -4.7247 H 1 noname 0.0267 31 H17 -1.5217 -0.6015 -4.0034 H 1 noname 0.0267 32 H18 -2.3363 1.3998 -4.3001 H 1 noname 0.0266 33 H19 -0.6251 2.1973 -4.2855 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 @SUBSTRUCTURE 1 noname 1