@MOLECULE 76960318 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4631 2.1945 2.4787 Cl 1 noname -0.0838 2 S1 3.1252 -3.3167 -0.4770 S.3 1 noname -0.1005 3 N1 0.4433 -1.7085 -0.8921 N.3 1 noname -0.2933 4 N2 -2.4184 -1.2395 -0.2611 N.3 1 noname -0.3037 5 C1 1.4906 -0.7219 -1.3451 C.3 1 noname 0.0402 6 C2 -0.6199 -2.1255 -1.9016 C.3 1 noname 0.0117 7 C3 -0.0349 -1.4897 0.5363 C.3 1 noname 0.0117 8 C4 -2.0714 -2.2318 -1.3303 C.3 1 noname 0.0108 9 C5 -1.3251 -0.6349 0.5518 C.3 1 noname 0.0108 10 C6 2.1304 -0.9388 -2.7304 C.3 1 noname 0.0244 11 C7 2.5421 -0.5667 -0.2821 C.2 1 noname -0.0108 12 C8 2.8991 -2.1433 -3.0761 C.2 1 noname -0.0301 13 C9 3.2814 -1.7069 0.2088 C.2 1 noname -0.0120 14 C10 -3.2458 -0.1777 -0.8316 C.3 1 noname -0.0132 15 C11 3.4075 -3.1735 -2.2042 C.2 1 noname -0.0283 16 C12 2.6254 0.6806 0.4261 C.2 1 noname -0.0096 17 C13 3.1792 -2.1700 -4.4738 C.2 1 noname -0.0558 18 C14 4.0634 -1.6328 1.3938 C.2 1 noname -0.0225 19 C15 3.3900 0.7466 1.6161 C.2 1 noname -0.0063 20 C16 4.2549 -4.1995 -2.7193 C.2 1 noname -0.0362 21 C17 4.0996 -0.3949 2.0957 C.2 1 noname -0.0186 22 C18 4.0173 -3.2015 -4.9770 C.2 1 noname -0.0582 23 C19 4.5584 -4.1905 -4.1074 C.2 1 noname -0.0607 24 H1 0.9467 0.2093 -1.5086 H 1 noname 0.0522 25 H2 -0.2321 -2.4537 1.0052 H 1 noname 0.0444 26 H3 0.7357 -0.9839 1.1180 H 1 noname 0.0444 27 H4 -0.6110 -1.4347 -2.7448 H 1 noname 0.0444 28 H5 -0.3212 -3.0602 -2.3760 H 1 noname 0.0444 29 H6 -2.7898 -2.1527 -2.1462 H 1 noname 0.0443 30 H7 -2.0920 -3.2072 -0.8443 H 1 noname 0.0443 31 H8 -1.6644 -0.5078 1.5799 H 1 noname 0.0443 32 H9 -1.0993 0.3377 0.1145 H 1 noname 0.0443 33 H10 1.3904 -0.7447 -3.5068 H 1 noname 0.0336 34 H11 2.8376 -0.1240 -2.8859 H 1 noname 0.0336 35 H12 -3.4980 0.5436 -0.0543 H 1 noname 0.0394 36 H13 -4.1608 -0.6088 -1.2379 H 1 noname 0.0394 37 H14 -2.6955 0.3236 -1.6278 H 1 noname 0.0394 38 H15 2.1405 1.5071 0.0766 H 1 noname 0.0642 39 H16 2.7871 -1.4652 -5.0981 H 1 noname 0.0625 40 H17 4.5833 -2.4429 1.7312 H 1 noname 0.0635 41 H18 4.6335 -4.9214 -2.1063 H 1 noname 0.0634 42 H19 4.6421 -0.3226 2.9564 H 1 noname 0.0638 43 H20 4.2338 -3.2337 -5.9732 H 1 noname 0.0622 44 H21 5.1764 -4.9069 -4.4885 H 1 noname 0.0623 @BOND 1 1 19 1 2 2 13 1 3 2 15 1 4 5 3 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 14 1 10 5 10 1 11 5 11 1 12 5 24 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 29 1 20 8 30 1 21 9 31 1 22 9 32 1 23 10 12 1 24 10 33 1 25 10 34 1 26 11 13 2 27 11 16 1 28 12 15 1 29 12 17 2 30 13 18 1 31 14 35 1 32 14 36 1 33 14 37 1 34 15 20 2 35 16 19 2 36 16 38 1 37 17 22 1 38 17 39 1 39 18 21 2 40 18 40 1 41 19 21 1 42 20 23 1 43 20 41 1 44 21 42 1 45 22 23 2 46 22 43 1 47 23 44 1 @SUBSTRUCTURE 1 noname 1