@MOLECULE 71587240 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0217 2.2585 -0.4299 O.3 1 noname -0.2026 2 O2 -0.6091 2.6024 -2.9163 O.2 1 noname -0.2914 3 O3 -1.2748 2.9338 -5.4898 O.3 1 noname -0.2799 4 O4 -1.5743 -2.5785 -3.0957 O.2 1 noname -0.2947 5 O5 -2.7954 -2.3790 -5.3851 O.3 1 noname -0.2800 6 O6 -0.1849 4.2958 0.1621 O.2 1 noname -0.2593 7 C1 0.4668 0.9889 -0.8373 C.3 1 noname 0.1000 8 C2 -0.3095 0.4926 -1.9828 C.2 1 noname 0.0745 9 C3 0.5781 0.1223 0.4557 C.3 1 noname -0.0033 10 C4 -1.3395 0.8479 -4.2297 C.2 1 noname 0.0512 11 C5 -0.7147 1.3597 -3.0404 C.2 1 noname 0.0977 12 C6 -1.6871 -0.5386 -4.2455 C.2 1 noname 0.0518 13 C7 -0.6076 -0.8219 -2.0880 C.2 1 noname 0.0687 14 C8 -1.3034 -1.3568 -3.1484 C.2 1 noname 0.0913 15 C9 1.5829 0.4856 1.4625 C.2 1 noname -0.0820 16 C10 -1.6419 1.6309 -5.3809 C.2 1 noname 0.0319 17 C11 -2.4137 -1.0811 -5.3346 C.2 1 noname 0.0311 18 C12 2.0191 -0.3174 2.4693 C.2 1 noname -0.0812 19 C13 -2.3722 1.0691 -6.4524 C.2 1 noname 0.0021 20 C14 -2.7744 -0.2741 -6.4185 C.2 1 noname 0.0029 21 C15 0.5557 3.4879 -0.4509 C.2 1 noname 0.0976 22 C16 2.8401 0.1509 3.5714 C.3 1 noname -0.0442 23 C17 1.7113 -1.7212 2.6419 C.3 1 noname -0.0442 24 C18 1.8354 3.8577 -0.9176 C.2 1 noname 0.0538 25 C19 2.5988 4.8153 -0.1566 C.3 1 noname -0.0341 26 C20 2.5627 3.5018 -1.9931 C.2 1 noname -0.0269 27 C21 2.4277 2.6637 -3.1677 C.3 1 noname -0.0462 28 H1 1.4556 1.0904 -1.2240 H 1 noname 0.0666 29 H2 -0.4008 0.0489 0.9293 H 1 noname 0.0340 30 H3 0.8243 -0.9021 0.1760 H 1 noname 0.0340 31 H4 -0.3029 -1.4597 -1.3907 H 1 noname 0.0669 32 H5 1.9195 1.4271 1.4168 H 1 noname 0.0576 33 H6 -2.6223 1.6344 -7.2659 H 1 noname 0.0651 34 H7 -3.2952 -0.6763 -7.1958 H 1 noname 0.0651 35 H8 0.6331 -1.8474 2.7405 H 1 noname 0.0276 36 H9 2.0647 -2.2799 1.7753 H 1 noname 0.0276 37 H10 2.2043 -2.0935 3.5399 H 1 noname 0.0276 38 H11 2.3066 0.9294 4.1167 H 1 noname 0.0276 39 H12 3.7745 0.5552 3.1822 H 1 noname 0.0276 40 H13 3.0555 -0.6804 4.2427 H 1 noname 0.0276 41 H14 -1.5766 3.2872 -6.3526 H 1 noname 0.2182 42 H15 -3.2832 -2.5439 -6.2189 H 1 noname 0.2182 43 H16 2.0460 5.7526 -0.0931 H 1 noname 0.0281 44 H17 3.5556 4.9905 -0.6484 H 1 noname 0.0281 45 H18 2.7719 4.4268 0.8470 H 1 noname 0.0281 46 H19 3.4496 3.9413 -1.9769 H 1 noname 0.0577 47 H20 2.5345 3.2745 -4.0641 H 1 noname 0.0273 48 H21 1.4458 2.1904 -3.1654 H 1 noname 0.0273 49 H22 3.2012 1.8958 -3.1570 H 1 noname 0.0273 @BOND 1 7 1 1 2 1 21 1 3 2 11 2 4 3 16 1 5 3 41 1 6 4 14 2 7 5 17 1 8 5 42 1 9 6 21 2 10 7 8 1 11 7 9 1 12 7 28 1 13 8 11 1 14 8 13 2 15 9 15 1 16 9 29 1 17 9 30 1 18 10 11 1 19 10 12 1 20 10 16 2 21 12 14 1 22 12 17 2 23 13 14 1 24 13 31 1 25 15 18 2 26 15 32 1 27 16 19 1 28 17 20 1 29 18 22 1 30 18 23 1 31 19 20 2 32 19 33 1 33 20 34 1 34 21 24 1 35 22 38 1 36 22 39 1 37 22 40 1 38 23 35 1 39 23 36 1 40 23 37 1 41 24 25 1 42 24 26 2 43 25 43 1 44 25 44 1 45 25 45 1 46 26 27 1 47 26 46 1 48 27 47 1 49 27 48 1 50 27 49 1 @SUBSTRUCTURE 1 noname 1