@MOLECULE 76958452 47 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.9767 6.8339 2.5113 Cl 1 noname -0.0858 2 O1 0.1880 -1.5065 -1.2590 O.3 1 noname -0.2641 3 O2 -0.3156 -2.1307 1.5256 O.3 1 noname -0.1980 4 O3 -1.7395 -0.4161 1.2015 O.2 1 noname -0.2421 5 C1 -1.1186 -1.6237 -0.7157 C.3 1 noname 0.1569 6 C2 -1.6461 -3.0396 -0.9566 C.3 1 noname -0.0167 7 C3 -2.0453 -0.6121 -1.3931 C.3 1 noname -0.0255 8 C4 -1.0746 -1.3584 0.7194 C.2 1 noname 0.1568 9 C5 -1.6923 -3.3176 -2.4604 C.3 1 noname -0.0621 10 C6 0.6534 -0.2572 -1.0465 C.2 1 noname -0.0034 11 C7 1.6118 2.3154 -0.6088 C.2 1 noname -0.0643 12 C8 2.1151 3.6665 -0.3789 C.3 1 noname 0.0352 13 C9 1.3617 0.0325 0.1139 C.2 1 noname -0.0292 14 C10 0.4243 0.7393 -1.9880 C.2 1 noname -0.0292 15 C11 1.8409 1.3188 0.3327 C.2 1 noname -0.0494 16 C12 0.9035 2.0256 -1.7691 C.2 1 noname -0.0494 17 C13 1.1072 4.4467 0.3330 C.2 1 noname -0.0504 18 C14 -0.7013 -2.3412 2.8759 C.3 1 noname 0.0537 19 C15 1.3613 5.7722 0.6654 C.2 1 noname -0.0499 20 C16 -0.1066 3.8640 0.6785 C.2 1 noname -0.0499 21 C17 0.3228 -3.2462 3.5637 C.3 1 noname -0.0409 22 C18 0.4017 6.5151 1.3433 C.2 1 noname -0.0273 23 C19 -1.0662 4.6069 1.3563 C.2 1 noname -0.0273 24 C20 -0.8121 5.9324 1.6887 C.2 1 noname -0.0174 25 H1 -2.6491 -3.1295 -0.5394 H 1 noname 0.0299 26 H2 -0.9859 -3.7602 -0.4739 H 1 noname 0.0299 27 H3 -3.0483 -0.7021 -0.9760 H 1 noname 0.0265 28 H4 -2.0782 -0.8102 -2.4644 H 1 noname 0.0265 29 H5 -1.6695 0.3966 -1.2215 H 1 noname 0.0265 30 H6 -2.0681 -4.3263 -2.6320 H 1 noname 0.0231 31 H7 -2.3525 -2.5969 -2.9430 H 1 noname 0.0231 32 H8 -0.6893 -3.2277 -2.8775 H 1 noname 0.0231 33 H9 2.3327 4.1408 -1.3358 H 1 noname 0.0365 34 H10 3.0258 3.6182 0.2181 H 1 noname 0.0365 35 H11 1.5299 -0.6988 0.8048 H 1 noname 0.0650 36 H12 -0.0955 0.5267 -2.8395 H 1 noname 0.0650 37 H13 2.3607 1.5314 1.1842 H 1 noname 0.0626 38 H14 0.7353 2.7569 -2.4600 H 1 noname 0.0626 39 H15 -1.6822 -2.8156 2.9039 H 1 noname 0.0570 40 H16 -0.7460 -1.3835 3.3945 H 1 noname 0.0570 41 H17 2.2520 6.1998 0.4120 H 1 noname 0.0626 42 H18 -0.2931 2.8913 0.4345 H 1 noname 0.0626 43 H19 0.0268 -3.4078 4.6002 H 1 noname 0.0254 44 H20 0.3675 -4.2039 3.0451 H 1 noname 0.0254 45 H21 1.3037 -2.7718 3.5357 H 1 noname 0.0254 46 H22 0.5882 7.4877 1.5872 H 1 noname 0.0638 47 H23 -1.9569 4.1793 1.6097 H 1 noname 0.0638 @BOND 1 1 24 1 2 5 2 1 3 2 10 1 4 3 8 1 5 3 18 1 6 4 8 2 7 5 6 1 8 5 7 1 9 5 8 1 10 6 9 1 11 6 25 1 12 6 26 1 13 7 27 1 14 7 28 1 15 7 29 1 16 9 30 1 17 9 31 1 18 9 32 1 19 10 13 2 20 10 14 1 21 11 12 1 22 11 15 2 23 11 16 1 24 12 17 1 25 12 33 1 26 12 34 1 27 13 15 1 28 13 35 1 29 14 16 2 30 14 36 1 31 15 37 1 32 16 38 1 33 17 19 2 34 17 20 1 35 18 21 1 36 18 39 1 37 18 40 1 38 19 22 1 39 19 41 1 40 20 23 2 41 20 42 1 42 21 43 1 43 21 44 1 44 21 45 1 45 22 24 2 46 22 46 1 47 23 24 1 48 23 47 1 @SUBSTRUCTURE 1 noname 1