@MOLECULE 57394020 55 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0147 3.6324 3.6958 Cl 1 noname -0.0846 2 S1 0.6405 0.5974 -0.1926 S.3 1 noname -0.1744 3 O1 2.2676 -1.3514 -4.7785 O.3 1 noname -0.2003 4 O2 3.9207 -1.9944 -6.1663 O.2 1 noname -0.2519 5 O3 -1.2190 2.8133 0.1890 O.3 1 noname -0.2213 6 O4 -2.5244 1.3370 0.4264 O.2 1 noname -0.2511 7 N1 4.4467 -1.6536 -4.0122 N.3 1 noname -0.0282 8 N2 3.9372 -0.2555 0.1405 N.3 1 noname -0.2936 9 N3 -1.5885 1.8385 0.9056 N.2 1 noname -0.1853 10 C1 4.8622 -1.7303 -1.7295 C.3 1 noname -0.0139 11 C2 6.0563 -2.3723 -2.4290 C.3 1 noname -0.0345 12 C3 4.4153 -0.7946 -2.8445 C.3 1 noname 0.0122 13 C4 5.1134 -0.9988 -0.3812 C.3 1 noname 0.0031 14 C5 5.6319 -2.4879 -3.8850 C.3 1 noname 0.0084 15 C6 4.4421 0.5017 1.3031 C.3 1 noname 0.0238 16 C7 2.8543 -1.2095 0.4988 C.3 1 noname 0.0333 17 C8 3.5569 -1.6749 -5.0139 C.2 1 noname 0.0511 18 C9 3.3515 1.2729 1.8925 C.2 1 noname -0.0446 19 C10 1.5547 -0.5938 0.7370 C.2 1 noname 0.0250 20 C11 0.8200 -0.7466 1.9047 C.2 1 noname -0.0036 21 C12 3.4406 2.6580 1.9665 C.2 1 noname -0.0426 22 C13 2.2241 0.6219 2.3796 C.2 1 noname -0.0426 23 C14 1.2349 -1.9373 -5.5574 C.3 1 noname 0.0549 24 C15 -0.3166 0.0822 2.0307 C.2 1 noname 0.0220 25 C16 -0.6210 0.9664 0.9861 C.2 1 noname 0.0848 26 C17 2.4023 3.3923 2.5276 C.2 1 noname -0.0248 27 C18 1.1858 1.3561 2.9408 C.2 1 noname -0.0248 28 C19 1.2749 2.7413 3.0148 C.2 1 noname -0.0123 29 C20 -0.1211 -1.4049 -5.0899 C.3 1 noname -0.0409 30 H1 4.1147 -2.5099 -1.5408 H 1 noname 0.0329 31 H2 6.2248 -3.3683 -2.0195 H 1 noname 0.0283 32 H3 6.9159 -1.7060 -2.3570 H 1 noname 0.0283 33 H4 3.3911 -0.4713 -2.6588 H 1 noname 0.0439 34 H5 5.1628 -0.0070 -2.9391 H 1 noname 0.0439 35 H6 5.4489 -1.7184 0.3655 H 1 noname 0.0434 36 H7 5.8922 -0.2546 -0.5476 H 1 noname 0.0434 37 H8 5.3729 -3.5232 -4.1069 H 1 noname 0.0436 38 H9 6.4093 -2.2242 -4.6021 H 1 noname 0.0436 39 H10 4.8385 -0.1923 2.0443 H 1 noname 0.0481 40 H11 5.2328 1.1789 0.9800 H 1 noname 0.0481 41 H12 2.7612 -1.9638 -0.2826 H 1 noname 0.0489 42 H13 3.1281 -1.7660 1.3952 H 1 noname 0.0489 43 H14 1.0846 -1.4162 2.6272 H 1 noname 0.0635 44 H15 4.2679 3.1357 1.6090 H 1 noname 0.0626 45 H16 2.1587 -0.3945 2.3253 H 1 noname 0.0626 46 H17 1.2605 -3.0205 -5.4388 H 1 noname 0.0570 47 H18 1.3828 -1.6831 -6.6070 H 1 noname 0.0570 48 H19 -0.9035 0.0385 2.8638 H 1 noname 0.0665 49 H20 2.4676 4.4087 2.5819 H 1 noname 0.0638 50 H21 0.3585 0.8785 3.2983 H 1 noname 0.0638 51 H22 -0.9138 -1.8546 -5.6878 H 1 noname 0.0254 52 H23 -0.2690 -1.6591 -4.0403 H 1 noname 0.0254 53 H24 -0.1467 -0.3217 -5.2085 H 1 noname 0.0254 54 H25 -1.9456 3.4681 0.1286 H 1 noname 0.2597 55 H26 -1.8036 2.1452 1.7623 H 1 noname 0.2785 @BOND 1 1 28 1 2 2 19 1 3 2 25 1 4 3 17 1 5 3 23 1 6 4 17 2 7 5 9 1 8 5 54 1 9 6 9 2 10 7 12 1 11 7 14 1 12 7 17 1 13 8 13 1 14 8 15 1 15 8 16 1 16 9 25 1 17 9 55 1 18 10 11 1 19 10 12 1 20 10 13 1 21 10 30 1 22 11 14 1 23 11 31 1 24 11 32 1 25 12 33 1 26 12 34 1 27 13 35 1 28 13 36 1 29 14 37 1 30 14 38 1 31 15 18 1 32 15 39 1 33 15 40 1 34 16 19 1 35 16 41 1 36 16 42 1 37 18 21 2 38 18 22 1 39 19 20 2 40 20 24 1 41 20 43 1 42 21 26 1 43 21 44 1 44 22 27 2 45 22 45 1 46 23 29 1 47 23 46 1 48 23 47 1 49 24 25 2 50 24 48 1 51 26 28 2 52 26 49 1 53 27 28 1 54 27 50 1 55 29 51 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1