@MOLECULE DB01689 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.5430 -2.4994 0.2695 S 1 noname -0.1198 2 O1 0.2236 -2.9607 1.0584 O.2 1 noname -0.1981 3 O2 1.5261 -3.2550 -1.1463 O.2 1 noname -0.1981 4 N1 2.9370 -3.0714 1.1868 N.3 1 noname 0.0054 5 C1 1.4774 -0.7371 -0.0076 C.2 1 noname -0.0033 6 C2 4.1934 -2.9848 0.4340 C.3 1 noname 0.0994 7 C3 2.3413 0.1561 0.7020 C.2 1 noname 0.0188 8 C4 0.5741 -0.1823 -0.9796 C.2 1 noname 0.0188 9 C5 5.2915 -3.4755 1.2617 C.2 1 noname 0.1428 10 C6 2.3772 1.5141 0.3602 C.2 1 noname -0.0329 11 C7 3.1328 -0.1117 1.9034 C.3 1 noname 0.0161 12 C8 0.5525 1.2144 -1.2119 C.2 1 noname -0.0329 13 C9 -0.4072 -0.9144 -1.7853 C.3 1 noname 0.0161 14 O3 6.2474 -2.7209 1.5433 O.2 1 noname -0.2503 15 O4 5.2744 -4.7441 1.7229 O.3 1 noname -0.2145 16 C10 1.4350 2.0779 -0.5286 C.2 1 noname 0.0027 17 N2 1.3309 3.4550 -0.5842 N.3 1 noname -0.1349 18 C11 1.3121 4.2621 0.5508 C.2 1 noname 0.1312 19 O5 1.1919 3.7038 1.6714 O.2 1 noname -0.2746 20 C12 1.4128 5.7583 0.5119 C.3 1 noname 0.0470 21 C13 1.6777 6.6228 1.7422 C.2 1 noname -0.0568 22 C14 1.6203 8.0752 1.7091 C.2 1 noname -0.0524 23 C15 2.0111 6.0251 3.0084 C.2 1 noname -0.0569 24 C16 1.8481 8.8913 2.8586 C.2 1 noname -0.0653 25 C17 1.3245 8.8900 0.5362 C.3 1 noname -0.0005 26 C18 2.2417 6.8150 4.1628 C.2 1 noname -0.0688 27 C19 2.1538 8.2302 4.0785 C.2 1 noname -0.0635 28 H1 3.0142 -3.4409 2.1236 H 1 noname 0.1448 29 H2 4.1053 -3.6710 -0.4083 H 1 noname 0.0550 30 H3 4.3836 -1.9262 0.2569 H 1 noname 0.0550 31 H4 3.1534 2.1444 0.7944 H 1 noname 0.0642 32 H5 3.2259 -1.1885 2.0446 H 1 noname 0.0280 33 H6 4.1243 0.3270 1.7906 H 1 noname 0.0280 34 H7 2.6379 0.3270 2.7699 H 1 noname 0.0280 35 H8 -0.1551 1.6317 -1.9284 H 1 noname 0.0642 36 H9 -1.1032 -1.4337 -1.1265 H 1 noname 0.0280 37 H10 -0.9563 -0.2137 -2.4142 H 1 noname 0.0280 38 H11 0.1081 -1.6404 -2.4142 H 1 noname 0.0280 39 H12 5.2745 -4.7357 2.6828 H 1 noname 0.2213 40 H13 1.2657 3.8902 -1.4933 H 1 noname 0.1371 41 H14 2.2791 5.9330 -0.1261 H 1 noname 0.0411 42 H15 0.4210 6.0661 0.1806 H 1 noname 0.0411 43 H16 2.0912 4.9416 3.0957 H 1 noname 0.0625 44 H17 1.7907 9.9786 2.8069 H 1 noname 0.0625 45 H18 1.1104 8.2406 -0.3127 H 1 noname 0.0280 46 H19 0.4580 9.5191 0.7400 H 1 noname 0.0280 47 H20 2.1839 9.5191 0.3047 H 1 noname 0.0280 48 H21 2.4856 6.3363 5.1112 H 1 noname 0.0622 49 H22 2.3259 8.8256 4.9752 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 16 2 16 12 16 1 17 16 17 1 18 17 18 1 19 18 19 2 20 18 20 1 21 20 21 1 22 21 22 2 23 21 23 1 24 22 24 1 25 22 25 1 26 23 26 2 27 24 27 2 28 26 27 1 29 4 28 1 30 6 29 1 31 6 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 13 38 1 40 15 39 1 41 17 40 1 42 20 41 1 43 20 42 1 44 23 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 25 47 1 49 26 48 1 50 27 49 1 @SUBSTRUCTURE 1 noname 1