@MOLECULE 125500 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.0900 -7.4205 0.3541 Cl 1 noname -0.0430 2 C1 -1.9273 -5.7332 0.3752 C.2 1 noname 0.0267 3 N1 -1.1035 -5.2236 -0.5841 N.2 1 noname -0.2252 4 C2 -2.6231 -4.9367 1.3419 C.2 1 noname 0.0380 5 C3 -0.8833 -3.8898 -0.6839 C.2 1 noname -0.0089 6 N2 -3.3936 -5.6543 2.2136 N.3 1 noname 0.0969 7 C4 -2.3848 -3.5271 1.2226 C.2 1 noname -0.0145 8 C5 -1.5198 -3.0072 0.2234 C.2 1 noname 0.0054 9 S1 -4.4513 -5.3449 3.4636 S 1 noname -0.0402 10 N3 -1.1429 -1.7154 -0.0239 N.3 1 noname 0.0159 11 O1 -4.9138 -6.7179 4.1185 O.2 1 noname -0.1907 12 O2 -5.7218 -4.5704 2.9033 O.2 1 noname -0.1907 13 C6 -3.6317 -4.3333 4.7065 C.3 1 noname 0.0605 14 C7 -1.2759 -0.3986 0.3402 C.2 1 noname 0.0634 15 N4 -0.3621 0.2097 -0.4946 N.2 1 noname -0.2453 16 C8 -2.0620 0.3827 1.2920 C.2 1 noname 0.0134 17 C9 -0.1234 1.5542 -0.5353 C.2 1 noname 0.0182 18 C10 -3.0127 0.0865 2.4086 C.2 1 noname 0.0827 19 C11 -1.8193 1.7844 1.1414 C.2 1 noname 0.0039 20 C12 -0.8747 2.4106 0.2958 C.2 1 noname -0.0281 21 N5 -3.4767 1.1591 3.1395 N.2 1 noname -0.2172 22 N6 -3.4991 -1.1112 2.8915 N.2 1 noname -0.2385 23 C13 -0.6801 3.9060 0.2448 C.3 1 noname 0.0338 24 C14 -4.3058 1.1278 4.2109 C.2 1 noname 0.0964 25 C15 -4.3444 -1.1912 3.9724 C.2 1 noname 0.0686 26 N7 -1.7071 4.7016 -0.5555 N.3 1 noname -0.2919 27 C16 -0.3803 4.4934 1.6728 C.3 1 noname -0.0453 28 N8 -4.7405 -0.0772 4.6229 N.2 1 noname -0.2274 29 N9 -4.6819 2.2593 4.8501 N.3 1 noname -0.0771 30 C17 -4.9064 -2.3823 4.5622 C.3 1 noname 0.0696 31 C18 -2.1231 4.0363 -1.8533 C.3 1 noname 0.0225 32 C19 -1.5074 6.2048 -0.6384 C.3 1 noname 0.0225 33 C20 -2.0365 4.8682 -3.1711 C.3 1 noname 0.0595 34 C21 -0.6867 6.6147 -1.8931 C.3 1 noname 0.0595 35 O3 -1.1839 6.0542 -3.1443 O.3 1 noname -0.3786 36 H1 -0.2149 -3.5379 -1.4697 H 1 noname 0.0857 37 H2 -3.1373 -6.5710 1.8760 H 1 noname 0.1503 38 H3 -2.8729 -2.8342 1.9080 H 1 noname 0.0658 39 H4 -0.4965 -1.7471 -0.7993 H 1 noname 0.1358 40 H5 -3.9130 -4.6805 5.7007 H 1 noname 0.0440 41 H6 -2.5514 -4.4136 4.5858 H 1 noname 0.0440 42 H7 -3.9345 -3.2932 4.5858 H 1 noname 0.0440 43 H8 0.6438 1.9324 -1.2108 H 1 noname 0.0843 44 H9 -2.4285 2.4575 1.7447 H 1 noname 0.0635 45 H10 0.1934 4.0126 -0.3984 H 1 noname 0.0515 46 H11 -0.2322 3.6757 2.3782 H 1 noname 0.0250 47 H12 0.5205 5.1057 1.6320 H 1 noname 0.0250 48 H13 -1.2215 5.1057 1.9977 H 1 noname 0.0250 49 H14 -3.9923 2.9576 5.0887 H 1 noname 0.1273 50 H15 -5.6524 2.4057 5.0887 H 1 noname 0.1273 51 H16 -4.8687 -2.3023 5.6486 H 1 noname 0.0312 52 H17 -5.9425 -2.4923 4.2418 H 1 noname 0.0312 53 H18 -4.3327 -3.2519 4.2418 H 1 noname 0.0312 54 H19 -1.4108 3.2206 -1.9770 H 1 noname 0.0454 55 H20 -3.1823 3.8188 -1.7158 H 1 noname 0.0454 56 H21 -2.5031 6.6302 -0.7636 H 1 noname 0.0454 57 H22 -0.9055 6.4728 0.2299 H 1 noname 0.0454 58 H23 -1.5648 4.2249 -3.9138 H 1 noname 0.0579 59 H24 -3.0341 5.2685 -3.3516 H 1 noname 0.0579 60 H25 -0.8034 7.6920 -2.0113 H 1 noname 0.0579 61 H26 0.3077 6.1837 -1.7772 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 23 20 1 25 21 24 1 26 22 25 2 27 23 26 1 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 26 32 1 35 31 33 1 36 32 34 1 37 33 35 1 38 34 35 1 39 5 36 1 40 6 37 1 41 7 38 1 42 10 39 1 43 13 40 1 44 13 41 1 45 13 42 1 46 17 43 1 47 19 44 1 48 23 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1