@MOLECULE 172189 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.7502 3.7614 0.0696 S 1 noname -0.0320 2 O1 2.7087 5.0332 -0.8837 O.2 1 noname -0.1968 3 O2 2.6137 4.2289 1.5832 O.2 1 noname -0.1968 4 C1 1.4421 2.7008 -0.3266 C.2 1 noname 0.0153 5 C2 4.3127 2.8958 -0.1524 C.3 1 noname 0.0505 6 C3 0.4184 3.1834 -1.2005 C.2 1 noname 0.0169 7 C4 1.4400 1.3936 0.2334 C.2 1 noname 0.0169 8 C5 -0.6572 2.2832 -1.5141 C.2 1 noname -0.0217 9 C6 0.3569 0.5449 -0.1072 C.2 1 noname -0.0217 10 C7 -0.7335 0.9318 -0.9834 C.2 1 noname -0.0056 11 C8 -1.8398 -0.0157 -1.2968 C.2 1 noname -0.0058 12 C9 -1.9462 -1.3839 -0.7798 C.2 1 noname 0.0125 13 C10 -2.9081 0.4165 -2.1779 C.2 1 noname -0.0216 14 C11 -1.0904 -1.9504 0.0192 C.1 1 noname -0.0198 15 C12 -3.0269 -2.2451 -1.1123 C.2 1 noname 0.0202 16 C13 -3.9661 -0.4716 -2.4854 C.2 1 noname -0.0097 17 C14 -0.2261 -2.3329 0.7520 C.1 1 noname -0.0286 18 N1 -3.9784 -1.7356 -1.9504 N.2 1 noname -0.2602 19 C15 -3.1158 -3.6038 -0.5855 C.3 1 noname 0.0381 20 C16 0.7592 -2.6197 1.5335 C.2 1 noname -0.0250 21 C17 0.6554 -2.3888 2.9315 C.2 1 noname 0.0132 22 C18 1.9423 -3.2338 1.0125 C.2 1 noname -0.0240 23 N2 1.6837 -2.8376 3.7278 N.2 1 noname -0.2618 24 C19 2.9975 -3.6906 1.8565 C.2 1 noname -0.0301 25 C20 2.8119 -3.4756 3.2461 C.2 1 noname 0.0184 26 N3 3.7469 -3.8986 4.1079 N.3 1 noname -0.1129 27 C21 3.1762 -4.8276 5.0019 C.3 1 noname -0.0101 28 H1 4.7390 2.6597 0.8226 H 1 noname 0.0430 29 H2 4.1414 1.9733 -0.7071 H 1 noname 0.0430 30 H3 5.0040 3.5303 -0.7071 H 1 noname 0.0430 31 H4 0.4562 4.1931 -1.6094 H 1 noname 0.0639 32 H5 2.2362 1.0559 0.8969 H 1 noname 0.0639 33 H6 -1.4443 2.6385 -2.1792 H 1 noname 0.0629 34 H7 0.3629 -0.4552 0.3262 H 1 noname 0.0629 35 H8 -2.9159 1.4162 -2.6122 H 1 noname 0.0645 36 H9 -4.7834 -0.1777 -3.1440 H 1 noname 0.0839 37 H10 -3.1137 -3.5720 0.5040 H 1 noname 0.0296 38 H11 -4.0381 -4.0688 -0.9337 H 1 noname 0.0296 39 H12 -2.2620 -4.1851 -0.9337 H 1 noname 0.0296 40 H13 -0.1950 -1.8782 3.3835 H 1 noname 0.0853 41 H14 2.0432 -3.3581 -0.0657 H 1 noname 0.0637 42 H15 3.8916 -4.1745 1.4633 H 1 noname 0.0656 43 H16 4.7040 -3.5768 4.0874 H 1 noname 0.1292 44 H17 3.3702 -4.5118 6.0269 H 1 noname 0.0396 45 H18 2.1003 -4.8789 4.8349 H 1 noname 0.0396 46 H19 3.6170 -5.8105 4.8349 H 1 noname 0.0396 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 3 18 15 18 2 19 15 19 1 20 16 18 1 21 17 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 13 35 1 38 16 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 21 40 1 43 22 41 1 44 24 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1