@MOLECULE 71587072 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.4327 3.1724 -1.4513 O.3 1 noname -0.1950 2 O2 0.1606 4.9217 -0.1775 O.2 1 noname -0.2415 3 O3 0.1818 5.1604 -3.5285 O.3 1 noname -0.3778 4 N1 1.0246 -0.2295 0.6272 N.3 1 noname -0.3002 5 C1 -0.3952 -0.1628 0.2163 C.3 1 noname 0.0121 6 C2 1.1836 0.9118 1.5506 C.3 1 noname 0.0121 7 C3 -1.1217 0.1058 1.5555 C.3 1 noname -0.0359 8 C4 -0.0615 0.7918 2.4508 C.3 1 noname -0.0359 9 C5 -0.5105 0.9750 -0.8543 C.3 1 noname -0.0103 10 C6 1.2201 2.2134 0.6914 C.3 1 noname -0.0103 11 C7 0.0440 2.3273 -0.3404 C.3 1 noname 0.0704 12 C8 1.2648 -1.4778 1.3494 C.3 1 noname -0.0127 13 C9 0.5010 4.5161 -1.3054 C.2 1 noname 0.1584 14 C10 0.9426 5.4608 -2.3668 C.3 1 noname 0.1646 15 C11 0.8688 6.9411 -2.0638 C.2 1 noname -0.0383 16 C12 1.3146 7.8409 -3.0861 C.2 1 noname -0.0463 17 C13 0.4003 7.5761 -0.8618 C.2 1 noname -0.0463 18 C14 1.2949 9.2513 -2.9367 C.2 1 noname -0.0577 19 C15 0.3725 8.9686 -0.6826 C.2 1 noname -0.0577 20 C16 0.8197 9.8063 -1.7230 C.2 1 noname -0.0609 21 H1 -0.7319 -1.0890 -0.2390 H 1 noname 0.0468 22 H2 2.1052 0.8338 2.1359 H 1 noname 0.0468 23 H3 -1.9529 0.7904 1.3870 H 1 noname 0.0283 24 H4 -1.4087 -0.8452 2.0043 H 1 noname 0.0283 25 H5 -0.4081 1.7878 2.7262 H 1 noname 0.0283 26 H6 0.1674 0.1452 3.2979 H 1 noname 0.0283 27 H7 -1.5542 1.0969 -1.1440 H 1 noname 0.0309 28 H8 0.0690 0.6526 -1.7194 H 1 noname 0.0309 29 H9 1.2124 3.0830 1.3486 H 1 noname 0.0309 30 H10 2.1494 2.1769 0.1228 H 1 noname 0.0309 31 H11 -0.7913 2.7880 0.1868 H 1 noname 0.0610 32 H12 2.3107 -1.5270 1.6521 H 1 noname 0.0394 33 H13 0.6285 -1.5142 2.2336 H 1 noname 0.0394 34 H14 1.0341 -2.3229 0.7008 H 1 noname 0.0394 35 H15 1.9727 5.2007 -2.6118 H 1 noname 0.0762 36 H16 -0.7715 5.2776 -3.3339 H 1 noname 0.2116 37 H17 1.6593 7.4685 -3.9628 H 1 noname 0.0626 38 H18 0.0540 7.0744 -0.0611 H 1 noname 0.0626 39 H19 1.6178 9.8566 -3.6914 H 1 noname 0.0622 40 H20 0.0320 9.3691 0.1915 H 1 noname 0.0622 41 H21 0.8014 10.8188 -1.6017 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 13 1 3 2 13 2 4 3 14 1 5 3 36 1 6 4 5 1 7 4 6 1 8 4 12 1 9 5 7 1 10 5 9 1 11 5 21 1 12 6 8 1 13 6 10 1 14 6 22 1 15 7 8 1 16 7 23 1 17 7 24 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 1 24 10 29 1 25 10 30 1 26 11 31 1 27 12 32 1 28 12 33 1 29 12 34 1 30 13 14 1 31 14 15 1 32 14 35 1 33 15 16 2 34 15 17 1 35 16 18 1 36 16 37 1 37 17 19 2 38 17 38 1 39 18 20 2 40 18 39 1 41 19 20 1 42 19 40 1 43 20 41 1 @SUBSTRUCTURE 1 noname 1