@MOLECULE 91667970 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4961 -1.8178 -0.0680 O.3 1 noname -0.1765 2 O2 1.2566 -1.7864 1.7705 O.2 1 noname -0.2862 3 O3 -0.5102 3.5099 -0.3742 O.3 1 noname -0.2770 4 O4 2.5852 -6.5375 1.4140 O.3 1 noname -0.2763 5 O5 -1.8520 -0.8918 -2.0900 O.2 1 noname -0.2315 6 O6 -6.6032 0.0971 -6.2272 O.3 1 noname -0.2192 7 O7 -7.6405 -1.8663 -5.8510 O.2 1 noname -0.2600 8 N1 -3.5364 -2.0518 -1.1678 N.3 1 noname -0.1088 9 C1 -0.1714 -1.3075 -0.0324 C.3 1 noname 0.1565 10 C2 -0.1759 0.0150 0.5861 C.2 1 noname -0.0291 11 C3 0.6755 -2.2062 0.7465 C.2 1 noname 0.1090 12 C4 0.8356 -3.5286 0.3494 C.2 1 noname -0.0073 13 C5 -0.3433 1.1492 -0.1998 C.2 1 noname -0.0162 14 C6 -0.0126 0.1399 1.9608 C.2 1 noname -0.0577 15 C7 -0.3475 2.4084 0.3890 C.2 1 noname 0.0035 16 C8 1.6420 -4.3842 1.0909 C.2 1 noname 0.0130 17 C9 -0.0168 1.3990 2.5496 C.2 1 noname -0.0481 18 C10 0.1894 -3.9954 -0.7893 C.2 1 noname -0.0269 19 C11 -0.1843 2.5333 1.7638 C.2 1 noname -0.0300 20 C12 1.8021 -5.7066 0.6938 C.2 1 noname 0.0139 21 C13 -2.2864 -1.5702 -1.1342 C.2 1 noname 0.1329 22 C14 0.3496 -5.3178 -1.1865 C.2 1 noname -0.0376 23 C15 1.1559 -6.1734 -0.4449 C.2 1 noname -0.0090 24 C16 -4.3208 -1.8061 -2.2261 C.2 1 noname 0.0037 25 C17 -5.6175 -2.3056 -2.2610 C.2 1 noname -0.0145 26 C18 -3.8378 -1.0516 -3.2889 C.2 1 noname -0.0145 27 C19 -5.9482 -1.2963 -4.4216 C.2 1 noname -0.0014 28 C20 -6.4312 -2.0507 -3.3587 C.2 1 noname 0.0027 29 C21 -4.6515 -0.7967 -4.3867 C.2 1 noname 0.0027 30 C22 -1.8933 3.8146 -0.4770 C.3 1 noname 0.0423 31 C23 3.9163 -6.4776 0.9230 C.3 1 noname 0.0423 32 C24 -6.7619 -1.0414 -5.5193 C.2 1 noname 0.0829 33 H1 0.2164 -1.2322 -1.0483 H 1 noname 0.0749 34 H2 -0.4631 1.0576 -1.2086 H 1 noname 0.0654 35 H3 0.1102 -0.6924 2.5375 H 1 noname 0.0626 36 H4 2.1161 -4.0416 1.9265 H 1 noname 0.0657 37 H5 0.1029 1.4907 3.5584 H 1 noname 0.0623 38 H6 -0.4022 -3.3675 -1.3335 H 1 noname 0.0630 39 H7 -0.1874 3.4572 2.1958 H 1 noname 0.0650 40 H8 -0.1246 -5.6603 -2.0221 H 1 noname 0.0623 41 H9 1.2734 -7.1437 -0.7364 H 1 noname 0.0650 42 H10 -3.8735 -2.5782 -0.4261 H 1 noname 0.1395 43 H11 -5.9719 -2.8592 -1.4810 H 1 noname 0.0639 44 H12 -2.8863 -0.6851 -3.2633 H 1 noname 0.0639 45 H13 -7.3827 -2.4172 -3.3843 H 1 noname 0.0631 46 H14 -4.2971 -0.2431 -5.1666 H 1 noname 0.0631 47 H15 -2.0246 4.7040 -1.0933 H 1 noname 0.0535 48 H16 -2.4172 2.9752 -0.9341 H 1 noname 0.0535 49 H17 -2.2997 3.9985 0.5176 H 1 noname 0.0535 50 H18 4.5486 -7.1486 1.5045 H 1 noname 0.0535 51 H19 3.9313 -6.7806 -0.1240 H 1 noname 0.0535 52 H20 4.2907 -5.4578 1.0115 H 1 noname 0.0535 53 H21 -6.8131 0.1122 -7.1844 H 1 noname 0.2216 @BOND 1 1 9 1 2 1 21 1 3 2 11 2 4 3 15 1 5 3 30 1 6 4 20 1 7 4 31 1 8 5 21 2 9 6 32 1 10 6 53 1 11 7 32 2 12 8 21 1 13 8 24 1 14 8 42 1 15 9 10 1 16 9 11 1 17 9 33 1 18 10 13 2 19 10 14 1 20 11 12 1 21 12 16 2 22 12 18 1 23 13 15 1 24 13 34 1 25 14 17 2 26 14 35 1 27 15 19 2 28 16 20 1 29 16 36 1 30 17 19 1 31 17 37 1 32 18 22 2 33 18 38 1 34 19 39 1 35 20 23 2 36 22 23 1 37 22 40 1 38 23 41 1 39 24 25 2 40 24 26 1 41 25 28 1 42 25 43 1 43 26 29 2 44 26 44 1 45 27 28 2 46 27 29 1 47 27 32 1 48 28 45 1 49 29 46 1 50 30 47 1 51 30 48 1 52 30 49 1 53 31 50 1 54 31 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1