@MOLECULE DB02422 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3205 0.2288 -1.4569 S.3 1 noname -0.1161 2 C1 -0.2967 -0.3074 -0.0377 C.3 1 noname 0.1326 3 C2 -1.0226 -0.9842 -2.8010 C.3 1 noname 0.0870 4 O1 1.0892 -0.4833 -0.4962 O.3 1 noname -0.3562 5 C3 -0.5381 0.7631 1.0463 C.3 1 noname 0.1181 6 C4 -1.7812 -0.5447 -4.1101 C.3 1 noname 0.1720 7 C5 -1.4397 -2.3880 -2.2537 C.3 1 noname 0.0994 8 C6 2.1893 -0.1386 0.3930 C.3 1 noname 0.1107 9 O2 -0.5655 0.1294 2.3211 O.3 1 noname -0.3866 10 C7 0.5741 1.8374 0.9573 C.3 1 noname 0.1118 11 O3 -2.3684 -1.6811 -4.8092 O.3 1 noname -0.3428 12 O4 -0.8798 0.1293 -4.9759 O.3 1 noname -0.3544 13 O5 -1.1893 -2.4450 -0.8571 O.3 1 noname -0.3888 14 C8 -2.9014 -2.8144 -2.5337 C.3 1 noname 0.1097 15 C9 2.0316 1.2821 1.0150 C.3 1 noname 0.1111 16 C10 2.4288 -1.1842 1.5046 C.3 1 noname 0.0722 17 O6 0.3697 2.8027 1.9738 O.3 1 noname -0.3874 18 C11 -3.2592 -2.5379 -4.0355 C.3 1 noname 0.1122 19 C12 -1.5635 0.5254 -6.1557 C.3 1 noname 0.0388 20 O7 -3.0514 -4.1995 -2.2587 O.3 1 noname -0.3874 21 O8 2.8682 2.1882 0.3093 O.3 1 noname -0.3874 22 O9 2.7332 -2.4400 0.9157 O.3 1 noname -0.3934 23 C13 -4.6896 -2.0030 -4.1288 C.3 1 noname 0.0722 24 O10 -5.1037 -1.9934 -5.4870 O.3 1 noname -0.3934 25 H1 -0.3769 -1.2580 0.4896 H 1 noname 0.0751 26 H2 -0.0211 -1.1532 -3.1967 H 1 noname 0.0498 27 H3 -1.5203 1.2296 0.9709 H 1 noname 0.0665 28 H4 -2.6020 0.1453 -3.9145 H 1 noname 0.0935 29 H5 -0.7947 -3.1353 -2.7159 H 1 noname 0.0642 30 H6 3.0281 -0.1637 -0.3027 H 1 noname 0.0656 31 H7 -0.5630 -0.8235 2.2049 H 1 noname 0.2107 32 H8 0.4601 2.3749 0.0160 H 1 noname 0.0657 33 H9 -1.1393 -3.3623 -0.5782 H 1 noname 0.2106 34 H10 -3.5913 -2.3212 -1.8491 H 1 noname 0.0656 35 H11 2.3770 1.2517 2.0484 H 1 noname 0.0657 36 H12 3.3264 -0.8986 2.0532 H 1 noname 0.0591 37 H13 1.4899 -1.3362 2.0371 H 1 noname 0.0591 38 H14 0.2019 2.3583 2.8081 H 1 noname 0.2106 39 H15 -3.1064 -3.4759 -4.5693 H 1 noname 0.0657 40 H16 -1.8821 -0.3601 -6.7056 H 1 noname 0.0530 41 H17 -2.4366 1.1202 -5.8874 H 1 noname 0.0530 42 H18 -0.8965 1.1202 -6.7798 H 1 noname 0.0530 43 H19 -3.0663 -4.3373 -1.3088 H 1 noname 0.2106 44 H20 3.3615 2.7226 0.9359 H 1 noname 0.2106 45 H21 2.8902 -3.0877 1.6066 H 1 noname 0.2101 46 H22 -5.3488 -2.7127 -3.6288 H 1 noname 0.0591 47 H23 -4.6800 -0.9576 -3.8204 H 1 noname 0.0591 48 H24 -5.1988 -2.8964 -5.7989 H 1 noname 0.2101 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 10 17 1 17 10 15 1 18 11 18 1 19 12 19 1 20 14 20 1 21 14 18 1 22 15 21 1 23 16 22 1 24 18 23 1 25 23 24 1 26 2 25 1 27 3 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 21 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 24 48 1 @SUBSTRUCTURE 1 noname 1