@MOLECULE DB03408 30 29 1 SMALL USER_CHARGES @ATOM 1 S1 2.9270 -4.2524 1.6437 S.3 1 noname -0.1770 2 C1 1.2225 -3.7027 1.8239 C.3 1 noname 0.0157 3 C2 0.9774 -2.4954 0.9166 C.3 1 noname 0.1087 4 N1 1.8496 -1.4491 1.2807 N.3 1 noname -0.0708 5 C3 -0.4051 -2.0495 1.0627 C.2 1 noname 0.1444 6 C4 1.8131 -0.2850 0.6179 C.2 1 noname 0.0410 7 O1 -1.1663 -2.0384 0.0713 O.2 1 noname -0.2491 8 O2 -0.8614 -1.6493 2.2686 O.3 1 noname -0.2136 9 O3 1.4813 -0.2621 -0.5870 O.2 1 noname -0.2960 10 C5 2.1609 0.9564 1.3031 C.3 1 noname 0.0232 11 C6 2.0386 2.1288 0.3277 C.3 1 noname -0.0201 12 C7 2.4030 3.4298 1.0458 C.3 1 noname 0.0917 13 N2 2.2862 4.5501 0.1137 N.3 1 noname -0.3194 14 C8 3.7754 3.3465 1.5370 C.2 1 noname 0.1437 15 O4 4.0086 3.4510 2.7606 O.2 1 noname -0.2496 16 O5 4.7924 3.1567 0.6698 O.3 1 noname -0.2140 17 H1 3.4622 -4.4250 2.8380 H 1 noname 0.1022 18 H2 0.5511 -4.4662 1.4309 H 1 noname 0.0399 19 H3 1.0719 -3.3097 2.8293 H 1 noname 0.0399 20 H4 1.1741 -2.7065 -0.1345 H 1 noname 0.0586 21 H5 2.5165 -1.5354 2.0344 H 1 noname 0.1319 22 H6 -1.0646 -2.4188 2.8054 H 1 noname 0.2213 23 H7 1.4064 1.0927 2.0779 H 1 noname 0.0361 24 H8 3.2120 0.8637 1.5763 H 1 noname 0.0361 25 H9 2.7912 1.9747 -0.4455 H 1 noname 0.0293 26 H10 0.9856 2.2036 0.0561 H 1 noname 0.0293 27 H11 1.7492 3.6234 1.8961 H 1 noname 0.0571 28 H12 3.1158 5.0278 -0.2082 H 1 noname 0.1191 29 H13 1.3758 4.8463 -0.2082 H 1 noname 0.1191 30 H14 5.6051 3.0051 1.1579 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 14 15 2 15 14 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 3 20 1 20 4 21 1 21 8 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 13 28 1 28 13 29 1 29 16 30 1 @SUBSTRUCTURE 1 noname 1