@MOLECULE 172273 49 51 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 0.0154 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 -0.0054 12 C9 -1.9462 -1.3839 -0.7798 C.2 1 noname 0.0141 13 C10 -2.9081 0.4165 -2.1779 C.2 1 noname -0.0208 14 C11 -1.0904 -1.9504 0.0192 C.1 1 noname -0.0194 15 C12 -3.0269 -2.2451 -1.1123 C.2 1 noname 0.0215 16 C13 -3.9661 -0.4716 -2.4854 C.2 1 noname -0.0093 17 C14 -0.2261 -2.3329 0.7520 C.1 1 noname -0.0302 18 N1 -3.9784 -1.7356 -1.9504 N.2 1 noname -0.2587 19 C15 -3.1158 -3.6038 -0.5855 C.3 1 noname 0.0440 20 C16 0.7592 -2.6197 1.5335 C.2 1 noname -0.0362 21 C17 -4.4052 -3.7535 0.2243 C.3 1 noname -0.0597 22 C18 0.6554 -2.3888 2.9315 C.2 1 noname 0.0136 23 C19 1.9423 -3.2338 1.0125 C.2 1 noname -0.0279 24 N2 1.6837 -2.8376 3.7278 N.2 1 noname -0.2744 25 C20 -0.4993 -1.7010 3.5018 C.3 1 noname 0.0383 26 C21 2.9975 -3.6906 1.8565 C.2 1 noname -0.0443 27 C22 2.8119 -3.4756 3.2461 C.2 1 noname 0.0140 28 N3 3.7469 -3.8986 4.1079 N.3 1 noname -0.1210 29 H1 4.7390 2.6597 0.8226 H 1 noname 0.0430 30 H2 4.1414 1.9733 -0.7071 H 1 noname 0.0430 31 H3 5.0040 3.5303 -0.7071 H 1 noname 0.0430 32 H4 0.4562 4.1931 -1.6094 H 1 noname 0.0639 33 H5 2.2362 1.0559 0.8969 H 1 noname 0.0639 34 H6 -1.4443 2.6385 -2.1792 H 1 noname 0.0629 35 H7 0.3629 -0.4552 0.3262 H 1 noname 0.0629 36 H8 -2.9159 1.4162 -2.6122 H 1 noname 0.0645 37 H9 -4.7834 -0.1777 -3.1440 H 1 noname 0.0839 38 H10 -3.1949 -4.2575 -1.4542 H 1 noname 0.0329 39 H11 -2.2791 -3.7132 0.1044 H 1 noname 0.0329 40 H12 -4.1711 -3.7263 1.2885 H 1 noname 0.0234 41 H13 -5.0842 -2.9364 -0.0193 H 1 noname 0.0234 42 H14 -4.8790 -4.7045 -0.0193 H 1 noname 0.0234 43 H15 2.0432 -3.3581 -0.0657 H 1 noname 0.0637 44 H16 -0.4418 -1.7352 4.5897 H 1 noname 0.0296 45 H17 -0.5036 -0.6625 3.1707 H 1 noname 0.0296 46 H18 -1.4145 -2.1917 3.1707 H 1 noname 0.0296 47 H19 3.8916 -4.1745 1.4633 H 1 noname 0.0656 48 H20 3.7387 -4.8549 4.4326 H 1 noname 0.1257 49 H21 4.4597 -3.2610 4.4326 H 1 noname 0.1257 @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 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 26 27 1 30 27 28 1 31 5 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 13 36 1 39 16 37 1 40 19 38 1 41 19 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 23 43 1 46 25 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 28 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1