@MOLECULE DB03388 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.0964 -1.6814 -0.8286 Cl 1 noname -0.0702 2 C1 6.4834 -0.1265 -0.3041 C.2 1 noname 0.0422 3 C2 5.5536 0.9413 0.0824 C.2 1 noname 0.0221 4 C3 7.9062 0.0315 -0.2630 C.2 1 noname 0.0178 5 C4 4.0924 0.8994 0.0815 C.2 1 noname 0.0982 6 C5 6.1269 2.1800 0.4523 C.2 1 noname 0.0066 7 C6 8.3822 1.3115 0.1597 C.2 1 noname 0.0164 8 O1 3.6729 -0.1315 -0.4876 O.2 1 noname -0.2741 9 N1 3.0796 1.8507 0.5399 N.3 1 noname -0.1152 10 C7 7.5273 2.3874 0.5065 C.2 1 noname -0.0120 11 Cl2 10.0425 1.6414 0.2611 Cl 1 noname -0.0785 12 C8 1.7148 1.6308 0.3263 C.2 1 noname 0.0630 13 C9 3.4080 3.0983 1.2181 C.3 1 noname 0.0169 14 C10 0.7288 2.5329 -0.1366 C.2 1 noname 0.0743 15 C11 1.1575 0.3812 0.6462 C.2 1 noname 0.0260 16 C12 2.7298 3.5567 2.5255 C.3 1 noname -0.0489 17 C13 3.3956 4.2468 0.2073 C.3 1 noname -0.0489 18 S1 -0.8128 1.6967 -0.0824 S.3 1 noname -0.1700 19 C14 0.8623 3.8724 -0.5727 C.2 1 noname 0.1128 20 C15 -0.2066 0.1335 0.4591 C.2 1 noname 0.0635 21 O2 -0.0907 4.6706 -0.4409 O.2 1 noname -0.2510 22 O3 2.0258 4.3595 -1.0505 O.3 1 noname -0.2131 23 C16 -0.9186 -1.1240 0.6252 C.2 1 noname -0.0341 24 C17 -2.3566 -1.1214 0.4890 C.2 1 noname -0.0354 25 C18 -0.2173 -2.3691 0.8853 C.2 1 noname -0.0354 26 C19 -3.0888 -2.3393 0.6363 C.2 1 noname -0.0544 27 C20 -0.9484 -3.5886 1.0303 C.2 1 noname -0.0544 28 C21 -2.3690 -3.5418 0.9107 C.2 1 noname -0.0508 29 H1 8.5867 -0.7747 -0.5371 H 1 noname 0.0654 30 H2 5.4637 3.0071 0.7054 H 1 noname 0.0631 31 H3 7.9371 3.3515 0.8076 H 1 noname 0.0638 32 H4 4.3773 2.7565 1.5810 H 1 noname 0.0470 33 H5 1.7935 -0.4087 1.0458 H 1 noname 0.0655 34 H6 2.4294 2.6834 3.1045 H 1 noname 0.0246 35 H7 3.4304 4.1552 3.1077 H 1 noname 0.0246 36 H8 1.8503 4.1552 2.2881 H 1 noname 0.0246 37 H9 3.3854 5.1984 0.7387 H 1 noname 0.0246 38 H10 4.2863 4.1897 -0.4185 H 1 noname 0.0246 39 H11 2.5064 4.1705 -0.4185 H 1 noname 0.0246 40 H12 2.5976 4.5988 -0.3175 H 1 noname 0.2217 41 H13 -2.8916 -0.1963 0.2742 H 1 noname 0.0629 42 H14 0.8691 -2.3884 0.9725 H 1 noname 0.0629 43 H15 -4.1746 -2.3507 0.5412 H 1 noname 0.0622 44 H16 -0.4357 -4.5302 1.2272 H 1 noname 0.0622 45 H17 -2.9305 -4.4678 1.0346 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 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 4 29 1 32 6 30 1 33 10 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 17 39 1 42 22 40 1 43 24 41 1 44 25 42 1 45 26 43 1 46 27 44 1 47 28 45 1 @SUBSTRUCTURE 1 noname 1