@MOLECULE 76955870 58 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.8339 -2.2265 -1.6730 Cl 1 noname -0.0834 2 S1 0.6313 2.1347 -0.1147 S.3 1 noname -0.0977 3 O1 4.6498 -4.5069 4.4506 O.3 1 noname -0.3888 4 O2 6.6930 -3.0120 6.4733 O.3 1 noname -0.2055 5 O3 6.6218 -5.4231 6.5027 O.2 1 noname -0.2521 6 N1 1.3523 -2.3685 4.2778 N.3 1 noname -0.3030 7 N2 0.0708 -0.9052 -0.0407 N.3 1 noname -0.0070 8 C1 3.8615 -3.7170 5.3286 C.3 1 noname 0.0795 9 C2 4.5879 -3.9767 6.7208 C.3 1 noname 0.0761 10 C3 3.9477 -2.2531 4.7242 C.3 1 noname -0.0104 11 C4 2.5132 -4.4679 5.1423 C.3 1 noname -0.0104 12 C5 1.2941 -3.5098 5.2286 C.3 1 noname 0.0010 13 C6 2.6584 -1.6478 4.0986 C.3 1 noname 0.0010 14 C7 4.6829 -2.8198 7.7170 C.3 1 noname -0.0139 15 C8 0.7946 -2.8125 2.9955 C.3 1 noname -0.0005 16 C9 6.0759 -4.2998 6.5547 C.2 1 noname 0.1430 17 C10 5.9729 -2.1240 7.3170 C.3 1 noname 0.0573 18 C11 0.0756 -1.7087 2.2399 C.3 1 noname -0.0267 19 C12 0.0292 -2.1212 0.7624 C.3 1 noname 0.0094 20 C13 1.3473 -0.5335 -0.5309 C.2 1 noname 0.0048 21 C14 -1.0767 -0.0718 -0.0009 C.2 1 noname -0.0055 22 C15 1.7542 0.8496 -0.4907 C.2 1 noname -0.0220 23 C16 -0.9195 1.3572 0.0975 C.2 1 noname -0.0261 24 C17 2.3410 -1.4958 -0.9592 C.2 1 noname -0.0180 25 C18 -2.4181 -0.6009 0.1314 C.2 1 noname -0.0515 26 C19 3.0942 1.2723 -0.7253 C.2 1 noname -0.0266 27 C20 -1.9941 2.2299 0.4313 C.2 1 noname -0.0369 28 C21 3.6797 -1.0866 -1.2096 C.2 1 noname -0.0101 29 C22 -3.4980 0.2586 0.4675 C.2 1 noname -0.0585 30 C23 4.0492 0.2787 -1.0710 C.2 1 noname -0.0429 31 C24 -3.2776 1.6528 0.6316 C.2 1 noname -0.0769 32 H1 4.1002 -4.8238 7.2341 H 1 noname 0.0440 33 H2 4.3403 -1.5711 5.4784 H 1 noname 0.0309 34 H3 4.7279 -2.2470 3.9630 H 1 noname 0.0309 35 H4 2.4208 -5.2429 5.9032 H 1 noname 0.0309 36 H5 2.5188 -4.8825 4.1343 H 1 noname 0.0309 37 H6 2.5494 -0.6124 4.4215 H 1 noname 0.0431 38 H7 2.8220 -1.6505 3.0209 H 1 noname 0.0431 39 H8 0.3762 -4.0739 5.0634 H 1 noname 0.0431 40 H9 1.3328 -3.1110 6.2423 H 1 noname 0.0431 41 H10 3.8428 -2.1416 7.5674 H 1 noname 0.0299 42 H11 4.7770 -3.2137 8.7290 H 1 noname 0.0299 43 H12 0.1090 -3.6427 3.1654 H 1 noname 0.0431 44 H13 1.5918 -3.1976 2.3596 H 1 noname 0.0431 45 H14 5.7387 -1.2116 6.7686 H 1 noname 0.0573 46 H15 6.5589 -1.8224 8.1852 H 1 noname 0.0573 47 H16 4.6183 -5.4437 4.7367 H 1 noname 0.2108 48 H17 -0.9405 -1.6095 2.6215 H 1 noname 0.0293 49 H18 0.6001 -0.7560 2.3129 H 1 noname 0.0293 50 H19 -0.8993 -2.6564 0.5636 H 1 noname 0.0439 51 H20 0.9385 -2.6914 0.5724 H 1 noname 0.0439 52 H21 2.0789 -2.4739 -1.0821 H 1 noname 0.0655 53 H22 -2.5884 -1.5955 -0.0176 H 1 noname 0.0639 54 H23 3.3589 2.2543 -0.6478 H 1 noname 0.0635 55 H24 -1.8478 3.2351 0.5234 H 1 noname 0.0635 56 H25 -4.4345 -0.1262 0.5914 H 1 noname 0.0623 57 H26 5.0204 0.5510 -1.2230 H 1 noname 0.0638 58 H27 -4.0578 2.2529 0.8992 H 1 noname 0.0623 @BOND 1 1 28 1 2 2 22 1 3 2 23 1 4 3 8 1 5 3 47 1 6 4 16 1 7 4 17 1 8 5 16 2 9 6 12 1 10 6 13 1 11 6 15 1 12 7 19 1 13 7 20 1 14 7 21 1 15 8 9 1 16 8 10 1 17 8 11 1 18 9 14 1 19 9 16 1 20 9 32 1 21 10 13 1 22 10 33 1 23 10 34 1 24 11 12 1 25 11 35 1 26 11 36 1 27 12 39 1 28 12 40 1 29 13 37 1 30 13 38 1 31 14 17 1 32 14 41 1 33 14 42 1 34 15 18 1 35 15 43 1 36 15 44 1 37 17 45 1 38 17 46 1 39 18 19 1 40 18 48 1 41 18 49 1 42 19 50 1 43 19 51 1 44 20 22 2 45 20 24 1 46 21 23 1 47 21 25 2 48 22 26 1 49 23 27 2 50 24 28 2 51 24 52 1 52 25 29 1 53 25 53 1 54 26 30 2 55 26 54 1 56 27 31 1 57 27 55 1 58 28 30 1 59 29 31 2 60 29 56 1 61 30 57 1 62 31 58 1 @SUBSTRUCTURE 1 noname 1