@MOLECULE 59676899 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5088 9.6753 2.0510 Cl 1 noname -0.0745 2 S1 1.7036 2.1812 -0.6322 S.3 1 noname -0.1584 3 O1 8.6144 -3.9788 -0.2317 O.3 1 noname -0.2180 4 O2 9.3500 -2.3492 1.1379 O.2 1 noname -0.2548 5 O3 4.5268 0.8229 -1.3125 O.2 1 noname -0.2782 6 O4 7.9145 2.1588 1.8062 O.2 1 noname -0.2637 7 O5 4.4492 3.0398 1.3681 O.2 1 noname -0.2452 8 N1 4.2029 -1.0101 0.2076 N.3 1 noname -0.0593 9 N2 5.7501 1.0179 1.4543 N.3 1 noname -0.0469 10 N3 -1.9561 1.9502 0.9760 N.3 1 noname -0.3007 11 N4 1.4126 -0.2036 0.1733 N.2 1 noname -0.1818 12 N5 6.2388 4.4843 1.8716 N.3 1 noname -0.0950 13 N6 6.2285 6.8228 2.1716 N.2 1 noname -0.2204 14 C1 5.6804 -1.2133 0.2791 C.3 1 noname 0.0310 15 C2 6.4316 -0.2705 1.3010 C.3 1 noname 0.0303 16 C3 5.9169 -2.7361 0.5546 C.3 1 noname -0.0236 17 C4 7.0812 -3.0928 1.5405 C.3 1 noname 0.0465 18 C5 6.5327 -0.8188 2.7571 C.3 1 noname -0.0350 19 C6 7.2251 -2.1984 2.8066 C.3 1 noname -0.0395 20 C7 8.4287 -3.1208 0.7939 C.2 1 noname 0.1364 21 C8 3.7738 0.2016 -0.5319 C.2 1 noname 0.0645 22 C9 6.6745 2.1307 1.6514 C.2 1 noname 0.0993 23 C10 2.3982 0.6051 -0.2697 C.2 1 noname 0.1122 24 C11 0.1730 0.3458 0.2086 C.2 1 noname 0.0554 25 C12 0.0770 1.6873 -0.2242 C.2 1 noname 0.0591 26 C13 -0.9775 -0.4141 0.7555 C.3 1 noname 0.0568 27 C14 -1.1725 2.4649 -0.1830 C.3 1 noname 0.0344 28 C15 -2.2448 0.4809 0.9238 C.3 1 noname 0.0039 29 C16 5.6626 3.2201 1.6083 C.2 1 noname 0.1616 30 C17 -3.2125 2.6903 1.0820 C.3 1 noname -0.0129 31 C18 5.5332 5.6619 1.8975 C.2 1 noname 0.0380 32 C19 4.1196 5.7435 1.6546 C.2 1 noname 0.0080 33 C20 3.4843 7.0061 1.7033 C.2 1 noname -0.0019 34 C21 5.6614 8.0925 2.2332 C.2 1 noname 0.0352 35 C22 4.2679 8.1698 1.9934 C.2 1 noname 0.0182 36 H1 6.1127 -1.0292 -0.7138 H 1 noname 0.0486 37 H2 7.4459 -0.1207 0.8907 H 1 noname 0.0485 38 H3 4.9906 -3.1898 0.9070 H 1 noname 0.0291 39 H4 6.0974 -3.2390 -0.3955 H 1 noname 0.0291 40 H5 6.9153 -4.1070 1.9054 H 1 noname 0.0409 41 H6 5.5336 -0.8982 3.1856 H 1 noname 0.0283 42 H7 7.0789 -0.1182 3.3887 H 1 noname 0.0283 43 H8 6.8777 -2.7482 3.6813 H 1 noname 0.0275 44 H9 8.2968 -2.0423 2.9304 H 1 noname 0.0275 45 H10 3.5716 -1.6241 0.6141 H 1 noname 0.1318 46 H11 4.7859 1.1206 1.4276 H 1 noname 0.1318 47 H12 -1.2081 -1.2498 0.0948 H 1 noname 0.0345 48 H13 -0.6543 -0.8415 1.7046 H 1 noname 0.0345 49 H14 9.2216 -3.7430 -0.9640 H 1 noname 0.2213 50 H15 -1.7335 2.3001 -1.1028 H 1 noname 0.0490 51 H16 -0.9796 3.5371 -0.1460 H 1 noname 0.0490 52 H17 -2.9442 0.2766 0.1131 H 1 noname 0.0434 53 H18 -2.7998 0.1851 1.8141 H 1 noname 0.0434 54 H19 -3.7855 2.3140 1.9294 H 1 noname 0.0394 55 H20 -3.7895 2.5596 0.1665 H 1 noname 0.0394 56 H21 -2.9992 3.7491 1.2290 H 1 noname 0.0394 57 H22 7.1924 4.5219 2.0450 H 1 noname 0.1391 58 H23 3.5812 4.9018 1.4498 H 1 noname 0.0656 59 H24 2.4817 7.0871 1.5341 H 1 noname 0.0639 60 H25 6.2187 8.9215 2.4398 H 1 noname 0.0855 @BOND 1 1 35 1 2 2 23 1 3 2 25 1 4 3 20 1 5 3 49 1 6 4 20 2 7 5 21 2 8 6 22 2 9 7 29 2 10 14 8 1 11 8 21 1 12 8 45 1 13 15 9 1 14 9 22 1 15 9 46 1 16 10 27 1 17 10 28 1 18 10 30 1 19 11 23 2 20 11 24 1 21 12 29 1 22 12 31 1 23 12 57 1 24 13 31 2 25 13 34 1 26 14 15 1 27 14 16 1 28 14 36 1 29 15 18 1 30 15 37 1 31 16 17 1 32 16 38 1 33 16 39 1 34 17 19 1 35 17 20 1 36 17 40 1 37 18 19 1 38 18 41 1 39 18 42 1 40 19 43 1 41 19 44 1 42 21 23 1 43 22 29 1 44 24 25 2 45 24 26 1 46 25 27 1 47 26 28 1 48 26 47 1 49 26 48 1 50 27 50 1 51 27 51 1 52 28 52 1 53 28 53 1 54 30 54 1 55 30 55 1 56 30 56 1 57 31 32 1 58 32 33 2 59 32 58 1 60 33 35 1 61 33 59 1 62 34 35 2 63 34 60 1 @SUBSTRUCTURE 1 noname 1