@MOLECULE DB07134 29 31 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4261 0.3032 2.4328 Cl 1 noname -0.0617 2 C1 3.6262 -0.1167 1.0081 C.2 1 noname 0.0544 3 C2 3.7039 -1.4324 0.5005 C.2 1 noname 0.0573 4 C3 2.8699 0.8368 0.3037 C.2 1 noname 0.0483 5 S1 2.6890 -1.3289 -0.9450 S.3 1 noname -0.2432 6 C4 4.4918 -2.5375 1.0022 C.2 1 noname -0.0329 7 N1 2.9959 2.1378 0.6579 N.3 1 noname 0.1071 8 C5 2.1929 0.3634 -0.8330 C.2 1 noname 0.0174 9 C6 4.4983 -3.8141 0.3215 C.2 1 noname -0.0340 10 C7 5.2785 -2.3697 2.2058 C.2 1 noname -0.0340 11 S2 4.1328 3.1849 -0.0620 S 1 noname -0.0836 12 C8 2.1774 2.8387 1.5915 C.3 1 noname 0.0978 13 C9 5.2327 -4.9195 0.8626 C.2 1 noname -0.0537 14 C10 6.0178 -3.4548 2.7657 C.2 1 noname -0.0537 15 O1 4.2027 2.9389 -1.6410 O.2 1 noname -0.1840 16 O2 5.5896 3.0181 0.5792 O.2 1 noname -0.1840 17 N2 3.3507 4.7007 0.3396 N.3 1 noname 0.1387 18 C11 2.7339 4.2935 1.6218 C.2 1 noname 0.1176 19 C12 5.9596 -4.7075 2.0794 C.2 1 noname -0.0498 20 O3 2.6665 5.0384 2.6234 O.2 1 noname -0.2760 21 H1 1.5464 1.0352 -1.3977 H 1 noname 0.0757 22 H2 3.9444 -3.9443 -0.6082 H 1 noname 0.0629 23 H3 5.3152 -1.4008 2.7037 H 1 noname 0.0629 24 H4 1.1738 2.8517 1.1665 H 1 noname 0.0547 25 H5 2.3529 2.3717 2.5606 H 1 noname 0.0547 26 H6 5.2382 -5.8893 0.3650 H 1 noname 0.0622 27 H7 6.6017 -3.3321 3.6779 H 1 noname 0.0622 28 H8 3.2721 5.6162 -0.0796 H 1 noname 0.1546 29 H9 6.5011 -5.5503 2.5091 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 2 16 11 16 2 17 11 17 1 18 12 18 1 19 13 19 2 20 14 19 1 21 17 18 1 22 18 20 2 23 8 21 1 24 9 22 1 25 10 23 1 26 12 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 17 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1