@MOLECULE 72710657 58 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4381 4.8464 -0.8421 Cl 1 noname -0.0830 2 O1 -2.9258 -2.3569 0.7361 O.3 1 noname -0.2771 3 N1 1.1856 -6.0633 -2.2140 N.3 1 noname -0.3038 4 N2 1.9645 -1.5263 0.0918 N.3 1 noname -0.1350 5 N3 0.1335 2.2261 0.1609 N.2 1 noname -0.2721 6 C1 3.2252 -2.1848 0.0701 C.3 1 noname 0.0086 7 C2 3.0105 -3.6990 0.1151 C.3 1 noname -0.0365 8 C3 2.1871 -4.1337 -1.0989 C.3 1 noname -0.0389 9 C4 1.9724 -5.6479 -1.0539 C.3 1 noname -0.0018 10 C5 4.0487 -1.7501 1.2841 C.3 1 noname -0.0494 11 C6 1.4494 -0.2498 0.0751 C.2 1 noname -0.0052 12 C7 0.9805 -7.5102 -2.1709 C.3 1 noname -0.0046 13 C8 -0.1101 -5.3865 -2.1916 C.3 1 noname -0.0046 14 C9 0.0348 -0.1746 0.2673 C.2 1 noname -0.0305 15 C10 2.1763 0.9670 -0.1259 C.2 1 noname -0.0317 16 C11 -0.6117 1.0992 0.2972 C.2 1 noname 0.0280 17 C12 1.4787 2.2051 -0.0464 C.2 1 noname 0.0281 18 C13 -0.9335 -5.8212 -3.4057 C.3 1 noname -0.0524 19 C14 2.3364 -8.2184 -2.1943 C.3 1 noname -0.0524 20 C15 -0.7901 -1.3225 0.4252 C.2 1 noname 0.0026 21 C16 3.5621 1.0134 -0.4363 C.2 1 noname -0.0318 22 C17 -2.0194 1.1924 0.4569 C.2 1 noname -0.0011 23 C18 2.1807 3.4256 -0.2165 C.2 1 noname 0.0150 24 C19 -2.1871 -1.2316 0.5924 C.2 1 noname 0.0076 25 C20 4.2407 2.2099 -0.6839 C.2 1 noname -0.0256 26 C21 -2.7970 0.0318 0.6065 C.2 1 noname -0.0042 27 C22 3.5587 3.4278 -0.5553 C.2 1 noname -0.0033 28 C23 -3.3470 -2.8130 -0.5410 C.3 1 noname 0.0423 29 H1 3.7576 -1.9203 -0.8436 H 1 noname 0.0465 30 H2 2.4782 -3.9635 1.0288 H 1 noname 0.0283 31 H3 3.9766 -4.2036 0.0985 H 1 noname 0.0283 32 H4 1.2211 -3.6291 -1.0823 H 1 noname 0.0280 33 H5 2.7195 -3.8692 -2.0126 H 1 noname 0.0280 34 H6 1.4401 -5.9123 -0.1402 H 1 noname 0.0430 35 H7 2.9385 -6.1525 -1.0705 H 1 noname 0.0430 36 H8 1.2804 -2.1471 0.3877 H 1 noname 0.1284 37 H9 5.0147 -2.2547 1.2674 H 1 noname 0.0246 38 H10 3.5163 -2.0146 2.1978 H 1 noname 0.0246 39 H11 4.2016 -0.6714 1.2520 H 1 noname 0.0246 40 H12 -0.6425 -5.6509 -1.2780 H 1 noname 0.0427 41 H13 0.0428 -4.3077 -2.2237 H 1 noname 0.0427 42 H14 0.3938 -7.8198 -3.0358 H 1 noname 0.0427 43 H15 0.4481 -7.7746 -1.2573 H 1 noname 0.0427 44 H16 2.1835 -9.2972 -2.1622 H 1 noname 0.0243 45 H17 2.8688 -7.9540 -3.1080 H 1 noname 0.0243 46 H18 -1.8996 -5.3166 -3.3890 H 1 noname 0.0243 47 H19 -1.0865 -6.8999 -3.3736 H 1 noname 0.0243 48 H20 -0.4012 -5.5567 -4.3193 H 1 noname 0.0243 49 H21 2.9231 -7.9087 -1.3294 H 1 noname 0.0243 50 H22 -0.3929 -2.2610 0.4179 H 1 noname 0.0657 51 H23 4.1349 0.1864 -0.5143 H 1 noname 0.0630 52 H24 -2.4806 2.1047 0.4637 H 1 noname 0.0646 53 H25 1.6914 4.3220 -0.1093 H 1 noname 0.0661 54 H26 5.2232 2.1831 -0.9630 H 1 noname 0.0638 55 H27 -3.8076 0.1025 0.7295 H 1 noname 0.0650 56 H28 -3.9417 -3.7191 -0.4252 H 1 noname 0.0535 57 H29 -3.9491 -2.0421 -1.0217 H 1 noname 0.0535 58 H30 -2.4733 -3.0280 -1.1563 H 1 noname 0.0535 @BOND 1 1 27 1 2 2 24 1 3 2 28 1 4 3 9 1 5 3 12 1 6 3 13 1 7 4 6 1 8 4 11 1 9 4 36 1 10 5 16 2 11 5 17 1 12 6 7 1 13 6 10 1 14 6 29 1 15 7 8 1 16 7 30 1 17 7 31 1 18 8 9 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 37 1 24 10 38 1 25 10 39 1 26 11 14 2 27 11 15 1 28 12 19 1 29 12 42 1 30 12 43 1 31 13 18 1 32 13 40 1 33 13 41 1 34 14 16 1 35 14 20 1 36 15 17 2 37 15 21 1 38 16 22 1 39 17 23 1 40 18 46 1 41 18 47 1 42 18 48 1 43 19 44 1 44 19 45 1 45 19 49 1 46 20 24 2 47 20 50 1 48 21 25 2 49 21 51 1 50 22 26 2 51 22 52 1 52 23 27 2 53 23 53 1 54 24 26 1 55 25 27 1 56 25 54 1 57 26 55 1 58 28 56 1 59 28 57 1 60 28 58 1 @SUBSTRUCTURE 1 noname 1