@MOLECULE 73425533 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7596 1.6289 -2.3025 O.3 1 noname -0.3926 2 N1 -3.2040 0.4624 -2.3713 N.3 1 noname -0.0048 3 N2 -2.6986 -0.2601 -3.3348 N.2 1 noname -0.2888 4 N3 -3.2851 -2.7534 0.1693 N.2 1 noname -0.2434 5 N4 -6.7081 0.0765 -2.2671 N.1 1 noname -0.1960 6 N5 0.0688 -4.9580 0.4032 N.3 1 noname -0.0239 7 N6 -2.2390 -4.6236 1.0787 N.2 1 noname -0.2222 8 C1 -2.7371 2.6874 -3.1995 C.3 1 noname 0.0064 9 C2 -1.4981 2.8417 -2.3024 C.3 1 noname 0.0588 10 C3 -3.0940 4.1705 -3.3906 C.3 1 noname -0.0460 11 C4 -3.8115 1.7716 -2.5651 C.3 1 noname 0.0632 12 C5 -0.6950 3.9212 -2.9935 C.3 1 noname -0.0266 13 C6 -1.7345 4.8651 -3.6127 C.3 1 noname -0.0504 14 C7 -5.0950 1.6016 -3.4385 C.3 1 noname 0.0560 15 C8 -3.0214 -0.1465 -1.1767 C.2 1 noname -0.0455 16 C9 -2.3965 -1.3471 -1.4696 C.2 1 noname 0.0227 17 C10 -5.9704 0.7740 -2.8029 C.1 1 noname 0.0621 18 C11 -2.1867 -1.3987 -2.8409 C.2 1 noname 0.0352 19 C12 -2.1859 -2.3969 -0.5596 C.2 1 noname 0.0360 20 C13 -1.0067 -3.1879 -0.4237 C.2 1 noname 0.0110 21 C14 -1.1031 -4.3019 0.4048 C.2 1 noname 0.0825 22 C15 0.2780 -3.1572 -0.9419 C.2 1 noname -0.0238 23 C16 0.9135 -4.2813 -0.3988 C.2 1 noname -0.1075 24 C17 -3.3529 -3.8431 0.9825 C.2 1 noname 0.0518 25 H1 -2.4633 2.2715 -4.1793 H 1 noname 0.0349 26 H2 -1.8029 3.1885 -1.3150 H 1 noname 0.0603 27 H3 -3.7100 4.2839 -4.2827 H 1 noname 0.0271 28 H4 -3.5496 4.5527 -2.4771 H 1 noname 0.0271 29 H5 -4.1327 2.2064 -1.6006 H 1 noname 0.0541 30 H6 -0.0922 3.4754 -3.7847 H 1 noname 0.0293 31 H7 -0.0131 4.4352 -2.3160 H 1 noname 0.0293 32 H8 -1.7220 5.8173 -3.0824 H 1 noname 0.0267 33 H9 -1.5001 5.0038 -4.6681 H 1 noname 0.0267 34 H10 -5.5614 2.5747 -3.5924 H 1 noname 0.0444 35 H11 -4.8240 1.1720 -4.4030 H 1 noname 0.0444 36 H12 0.0302 1.7273 -1.7307 H 1 noname 0.2104 37 H13 -3.2873 0.2042 -0.2565 H 1 noname 0.0816 38 H14 -1.7360 -2.1482 -3.3657 H 1 noname 0.0863 39 H15 0.6744 -2.4668 -1.5795 H 1 noname 0.0644 40 H16 0.2705 -5.7717 0.8912 H 1 noname 0.1537 41 H17 1.8799 -4.5496 -0.5845 H 1 noname 0.0789 42 H18 -4.2033 -4.0668 1.4993 H 1 noname 0.1062 @BOND 1 1 9 1 2 1 36 1 3 2 3 1 4 2 11 1 5 2 15 1 6 3 18 2 7 4 19 1 8 4 24 2 9 5 17 3 10 6 21 1 11 6 23 1 12 6 40 1 13 7 21 2 14 7 24 1 15 8 9 1 16 8 10 1 17 8 11 1 18 8 25 1 19 9 12 1 20 9 26 1 21 10 13 1 22 10 27 1 23 10 28 1 24 11 14 1 25 11 29 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 32 1 30 13 33 1 31 14 17 1 32 14 34 1 33 14 35 1 34 15 16 2 35 15 37 1 36 16 18 1 37 16 19 1 38 18 38 1 39 19 20 2 40 20 21 1 41 20 22 1 42 22 23 2 43 22 39 1 44 23 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1