@MOLECULE 57589251 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.3576 -3.9077 0.7067 O.3 1 noname -0.2191 2 O2 0.5736 10.8848 -2.9370 O.3 1 noname -0.2191 3 O3 1.9676 -4.3947 -1.4060 O.2 1 noname -0.2598 4 O4 2.1431 11.3480 -1.3895 O.2 1 noname -0.2598 5 C1 1.5714 2.8129 -1.0796 C.2 1 noname -0.0353 6 C2 1.4915 4.1518 -1.4442 C.2 1 noname -0.0353 7 C3 1.3971 0.4815 -1.6543 C.2 1 noname -0.0162 8 C4 1.6659 6.4833 -0.8694 C.2 1 noname -0.0162 9 C5 1.7314 0.1350 -0.3504 C.2 1 noname -0.0227 10 C6 1.3315 6.8297 -2.1734 C.2 1 noname -0.0227 11 C7 1.3171 1.8204 -2.0189 C.2 1 noname -0.0287 12 C8 1.7458 5.1443 -0.5048 C.2 1 noname -0.0287 13 C9 1.9058 2.4664 0.2244 C.2 1 noname -0.0423 14 C10 1.1571 4.4983 -2.7481 C.2 1 noname -0.0423 15 C11 1.9858 1.1275 0.5890 C.2 1 noname -0.0410 16 C12 1.0771 5.8372 -3.1127 C.2 1 noname -0.0410 17 C13 1.8114 -1.2039 0.0142 C.2 1 noname 0.0078 18 C14 1.2515 8.1687 -2.5380 C.2 1 noname 0.0078 19 C15 1.1427 -0.5110 -2.5936 C.2 1 noname -0.0282 20 C16 1.9202 7.4757 0.0699 C.2 1 noname -0.0282 21 C17 1.5570 -2.1964 -0.9251 C.2 1 noname 0.0019 22 C18 1.5059 9.1611 -1.5986 C.2 1 noname 0.0019 23 C19 1.2227 -1.8500 -2.2290 C.2 1 noname -0.0010 24 C20 1.8402 8.8147 -0.2947 C.2 1 noname -0.0010 25 C21 1.6370 -3.5354 -0.5605 C.2 1 noname 0.0841 26 C22 1.4259 10.5001 -1.9632 C.2 1 noname 0.0841 27 H1 1.9912 4.8901 0.4520 H 1 noname 0.0635 28 H2 1.0717 2.0746 -2.9758 H 1 noname 0.0635 29 H3 0.9704 3.7700 -3.4374 H 1 noname 0.0629 30 H4 2.0925 3.1947 0.9137 H 1 noname 0.0629 31 H5 0.8318 6.0915 -4.0695 H 1 noname 0.0629 32 H6 2.2312 0.8733 1.5458 H 1 noname 0.0629 33 H7 1.0061 8.4229 -3.4948 H 1 noname 0.0637 34 H8 2.0568 -1.4582 0.9711 H 1 noname 0.0637 35 H9 2.1656 7.2215 1.0268 H 1 noname 0.0629 36 H10 0.8973 -0.2568 -3.5505 H 1 noname 0.0629 37 H11 2.0269 9.5430 0.3946 H 1 noname 0.0631 38 H12 1.0360 -2.5783 -2.9184 H 1 noname 0.0631 39 H13 0.7872 11.6602 -3.4969 H 1 noname 0.2216 40 H14 1.8005 -4.6903 1.0964 H 1 noname 0.2216 @BOND 1 1 25 1 2 1 40 1 3 2 26 1 4 2 39 1 5 3 25 2 6 4 26 2 7 5 6 1 8 5 11 2 9 5 13 1 10 6 12 2 11 6 14 1 12 7 9 2 13 7 11 1 14 7 19 1 15 8 10 2 16 8 12 1 17 8 20 1 18 9 15 1 19 9 17 1 20 10 16 1 21 10 18 1 22 11 28 1 23 12 27 1 24 13 15 2 25 13 30 1 26 14 16 2 27 14 29 1 28 15 32 1 29 16 31 1 30 17 21 2 31 17 34 1 32 18 22 2 33 18 33 1 34 19 23 2 35 19 36 1 36 20 24 2 37 20 35 1 38 21 23 1 39 21 25 1 40 22 24 1 41 22 26 1 42 23 38 1 43 24 37 1 @SUBSTRUCTURE 1 noname 1