@MOLECULE DB04698 33 36 1 SMALL USER_CHARGES @ATOM 1 S1 4.0164 1.8704 -0.0155 S 1 noname -0.0217 2 O1 3.8994 1.1009 1.3913 O.2 1 noname -0.1687 3 O2 5.5442 2.2914 -0.2711 O.2 1 noname -0.1687 4 N1 3.1458 3.3047 0.0116 N.2 1 noname -0.0777 5 C1 3.4005 0.8994 -1.3373 C.2 1 noname 0.0297 6 C2 3.3429 4.2055 0.9267 C.2 1 noname 0.0335 7 C3 2.8665 -0.3784 -1.0274 C.2 1 noname 0.0728 8 C4 3.4610 1.4351 -2.6588 C.2 1 noname 0.0510 9 N2 2.7262 5.3854 0.9173 N.3 1 noname 0.0808 10 N3 4.0359 4.0328 2.0624 N.3 1 noname 0.0808 11 C5 2.3953 -1.1386 -2.1169 C.2 1 noname 0.0454 12 C6 2.9820 0.6701 -3.7528 C.2 1 noname 0.0167 13 N4 2.8963 5.8209 2.1190 N.2 1 noname -0.1864 14 N5 3.6668 5.0235 2.8009 N.2 1 noname -0.1864 15 C7 1.9054 -2.4281 -1.8743 C.2 1 noname 0.0845 16 C8 2.4501 -0.6121 -3.4537 C.2 1 noname 0.0765 17 O3 1.8351 -2.8730 -0.7082 O.2 1 noname -0.2917 18 C9 1.4952 -3.2110 -2.9628 C.2 1 noname 0.0173 19 O4 1.9766 -1.3763 -4.4825 O.3 1 noname -0.1874 20 C10 1.5058 -2.6479 -4.2916 C.2 1 noname 0.0411 21 C11 1.1532 -4.5739 -2.7436 C.2 1 noname -0.0098 22 C12 1.1106 -3.4276 -5.4159 C.2 1 noname -0.0115 23 C13 0.8142 -5.3619 -3.8803 C.2 1 noname -0.0551 24 C14 0.7780 -4.7960 -5.1897 C.2 1 noname -0.0329 25 H1 2.8207 -0.7562 -0.0060 H 1 noname 0.0648 26 H2 3.8733 2.4291 -2.8327 H 1 noname 0.0640 27 H3 2.2372 5.8480 0.1644 H 1 noname 0.1606 28 H4 4.6961 3.3095 2.3094 H 1 noname 0.1606 29 H5 3.0206 1.0493 -4.7740 H 1 noname 0.0651 30 H6 1.1510 -4.9995 -1.7401 H 1 noname 0.0631 31 H7 1.0644 -2.9924 -6.4142 H 1 noname 0.0650 32 H8 0.5781 -6.4174 -3.7457 H 1 noname 0.0622 33 H9 0.4904 -5.4220 -6.0344 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 1 14 11 15 1 15 11 16 2 16 12 16 1 17 13 14 2 18 15 17 2 19 15 18 1 20 16 19 1 21 18 20 2 22 18 21 1 23 19 20 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 7 25 1 29 8 26 1 30 9 27 1 31 10 28 1 32 12 29 1 33 21 30 1 34 22 31 1 35 23 32 1 36 24 33 1 @SUBSTRUCTURE 1 noname 1