@MOLECULE 101710384 44 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.3644 0.8322 3.8204 Cl 1 noname -0.1166 2 S1 -3.4836 -2.8051 2.1538 S 1 noname -0.0791 3 O1 -4.0392 -3.9948 1.2113 O.2 1 noname -0.1912 4 O2 -2.0874 -3.3752 2.6928 O.2 1 noname -0.1912 5 O3 -0.9365 0.4509 1.1123 O.3 1 noname -0.2133 6 O4 -1.5137 0.5592 -0.9980 O.2 1 noname -0.2488 7 O5 -4.1966 0.4746 0.2180 O.2 1 noname -0.2746 8 N1 -3.1971 -1.3719 1.1822 N.3 1 noname 0.1440 9 C1 -2.1625 -1.4826 0.1446 C.3 1 noname 0.1254 10 C2 -2.7744 -2.0491 -1.1707 C.3 1 noname -0.0007 11 C3 -1.8078 -2.2537 -2.2756 C.2 1 noname -0.0540 12 C4 -4.6150 -2.5496 3.4848 C.2 1 noname 0.0091 13 C5 -1.4717 -0.1611 0.0284 C.2 1 noname 0.1450 14 C6 -3.9325 -0.1591 1.2829 C.2 1 noname 0.1215 15 C7 -5.9076 -2.0582 3.2283 C.2 1 noname 0.0125 16 C8 -4.1721 -2.7020 4.8163 C.2 1 noname 0.0125 17 C9 -1.0265 -3.4312 -2.3805 C.2 1 noname -0.0566 18 C10 -1.6210 -1.2207 -3.2226 C.2 1 noname -0.0566 19 C11 -4.4754 0.5477 2.4704 C.3 1 noname 0.0976 20 C12 -6.1636 -1.5059 5.6122 C.2 1 noname -0.0255 21 C13 -6.6373 -1.4585 4.2721 C.2 1 noname -0.0415 22 C14 -4.9402 -2.1729 5.8730 C.2 1 noname -0.0415 23 C15 -0.0249 -3.5363 -3.3619 C.2 1 noname -0.0604 24 C16 -0.5565 -1.2902 -4.1376 C.2 1 noname -0.0604 25 C17 0.2316 -2.4538 -4.2203 C.2 1 noname -0.0616 26 C18 -6.9625 -0.9359 6.7147 C.3 1 noname 0.0026 27 H1 -1.3985 -2.1873 0.4479 H 1 noname 0.0599 28 H2 -3.5789 -1.3955 -1.5081 H 1 noname 0.0338 29 H3 -3.1828 -3.0168 -0.8793 H 1 noname 0.0338 30 H4 -6.2584 -2.0193 2.2577 H 1 noname 0.0639 31 H5 -3.2779 -3.1442 5.0321 H 1 noname 0.0639 32 H6 -1.1567 -4.2138 -1.7349 H 1 noname 0.0625 33 H7 -2.2283 -0.3916 -3.2148 H 1 noname 0.0625 34 H8 -5.3601 0.0237 2.8322 H 1 noname 0.0532 35 H9 -4.8778 1.4974 2.1178 H 1 noname 0.0532 36 H10 -7.4827 -0.9491 4.0334 H 1 noname 0.0625 37 H11 -4.5969 -2.3063 6.8388 H 1 noname 0.0625 38 H12 0.5457 -4.3830 -3.4236 H 1 noname 0.0622 39 H13 -0.3346 -0.4874 -4.7299 H 1 noname 0.0622 40 H14 0.9969 -2.5068 -4.8937 H 1 noname 0.0622 41 H15 -0.6400 1.3833 1.0023 H 1 noname 0.2213 42 H16 -7.9258 -1.4434 6.7654 H 1 noname 0.0279 43 H17 -7.1211 0.1276 6.5364 H 1 noname 0.0279 44 H18 -6.4306 -1.0711 7.6565 H 1 noname 0.0279 @BOND 1 1 19 1 2 2 3 2 3 2 4 2 4 2 8 1 5 2 12 1 6 5 13 1 7 5 41 1 8 6 13 2 9 7 14 2 10 9 8 1 11 8 14 1 12 9 10 1 13 9 13 1 14 9 27 1 15 10 11 1 16 10 28 1 17 10 29 1 18 11 17 2 19 11 18 1 20 12 15 2 21 12 16 1 22 14 19 1 23 15 21 1 24 15 30 1 25 16 22 2 26 16 31 1 27 17 23 1 28 17 32 1 29 18 24 2 30 18 33 1 31 19 34 1 32 19 35 1 33 20 21 2 34 20 22 1 35 20 26 1 36 21 36 1 37 22 37 1 38 23 25 2 39 23 38 1 40 24 25 1 41 24 39 1 42 25 40 1 43 26 42 1 44 26 43 1 45 26 44 1 @SUBSTRUCTURE 1 noname 1