@MOLECULE 72710698 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.6140 -3.4456 3.6450 O.3 1 noname -0.2818 2 O2 2.3693 -3.0667 -0.5975 O.3 1 noname -0.2077 3 O3 -2.2941 -1.3957 3.2982 O.3 1 noname -0.2089 4 O4 -0.8795 -0.5188 1.6289 O.2 1 noname -0.2566 5 O5 3.7831 -2.3579 -2.2010 O.2 1 noname -0.2554 6 N1 -4.0961 -1.9511 0.9858 N.3 1 noname -0.0422 7 N2 -3.0579 -5.1236 2.6732 N.2 1 noname -0.2624 8 C1 0.9643 -3.9640 1.2221 C.3 1 noname 0.0169 9 C2 -0.4305 -3.8171 1.9236 C.3 1 noname 0.0049 10 C3 2.1166 -3.7483 2.3149 C.3 1 noname 0.0663 11 C4 -1.6870 -4.1039 0.9949 C.3 1 noname 0.0481 12 C5 -0.3517 -2.5711 2.7323 C.2 1 noname 0.0939 13 C6 1.0912 -2.9902 0.0115 C.3 1 noname 0.0623 14 C7 -2.9650 -4.1303 1.7433 C.2 1 noname 0.0012 15 C8 3.0129 -4.9679 2.5610 C.3 1 noname -0.0378 16 C9 0.6714 -2.4868 3.6207 C.2 1 noname 0.0083 17 C10 -3.9133 -3.0654 1.7637 C.2 1 noname 0.0126 18 C11 -4.7494 -2.9670 2.8919 C.2 1 noname -0.0166 19 C12 -1.1552 -1.4011 2.4703 C.2 1 noname 0.1096 20 C13 -5.4139 -1.7459 2.8050 C.2 1 noname -0.0250 21 C14 -4.9800 -1.1388 1.6146 C.2 1 noname -0.0801 22 C15 -4.6991 -3.9192 3.9223 C.2 1 noname -0.0226 23 C16 -3.8760 -5.0472 3.7481 C.2 1 noname -0.0306 24 C17 -3.4346 -1.6425 -0.2556 C.3 1 noname -0.0636 25 C18 -6.2683 -1.0710 3.6951 C.2 1 noname -0.0372 26 C19 -5.4284 0.1642 1.2937 C.2 1 noname -0.0422 27 C20 2.6563 -2.2905 -1.6641 C.2 1 noname 0.1384 28 C21 -6.7538 0.2073 3.3383 C.2 1 noname -0.0535 29 C22 -6.3365 0.8186 2.1409 C.2 1 noname -0.0508 30 C23 1.6506 -1.3723 -2.1905 C.3 1 noname 0.0220 31 C24 -2.8692 -0.1633 3.7066 C.3 1 noname 0.0457 32 H1 1.0053 -4.9643 0.7759 H 1 noname 0.0359 33 H2 -0.4854 -4.6730 2.6104 H 1 noname 0.0363 34 H3 2.7986 -2.9401 2.0277 H 1 noname 0.0609 35 H4 -1.7402 -3.3477 0.2117 H 1 noname 0.0339 36 H5 -1.4962 -5.0867 0.5638 H 1 noname 0.0339 37 H6 0.3230 -3.2246 -0.7254 H 1 noname 0.0577 38 H7 0.9571 -1.9596 0.3399 H 1 noname 0.0577 39 H8 3.4535 -5.2912 1.6179 H 1 noname 0.0257 40 H9 2.4167 -5.7783 2.9802 H 1 noname 0.0257 41 H10 3.8057 -4.7010 3.2598 H 1 noname 0.0257 42 H11 0.7922 -1.7293 4.2601 H 1 noname 0.0900 43 H12 -5.1708 -3.7650 4.8169 H 1 noname 0.0646 44 H13 -3.7865 -5.7606 4.4667 H 1 noname 0.0839 45 H14 -4.1766 -1.5432 -1.0478 H 1 noname 0.0436 46 H15 -2.8861 -0.7063 -0.1521 H 1 noname 0.0436 47 H16 -2.7403 -2.4445 -0.5066 H 1 noname 0.0436 48 H17 -6.5156 -1.4730 4.5978 H 1 noname 0.0629 49 H18 -5.0882 0.6416 0.4613 H 1 noname 0.0642 50 H19 -7.4359 0.6768 3.9294 H 1 noname 0.0622 51 H20 -6.7039 1.7323 1.8749 H 1 noname 0.0623 52 H21 1.4333 -1.6273 -3.2277 H 1 noname 0.0336 53 H22 0.7393 -1.4529 -1.5979 H 1 noname 0.0336 54 H23 2.0284 -0.3512 -2.1389 H 1 noname 0.0336 55 H24 -3.7359 -0.3584 4.3382 H 1 noname 0.0536 56 H25 -3.1799 0.4015 2.8277 H 1 noname 0.0536 57 H26 -2.1333 0.4129 4.2674 H 1 noname 0.0536 @BOND 1 1 10 1 2 1 16 1 3 2 13 1 4 2 27 1 5 3 19 1 6 3 31 1 7 4 19 2 8 5 27 2 9 6 17 1 10 6 21 1 11 6 24 1 12 7 14 2 13 7 23 1 14 8 9 1 15 8 10 1 16 8 13 1 17 8 32 1 18 9 11 1 19 9 12 1 20 9 33 1 21 10 15 1 22 10 34 1 23 11 14 1 24 11 35 1 25 11 36 1 26 12 16 2 27 12 19 1 28 13 37 1 29 13 38 1 30 14 17 1 31 15 39 1 32 15 40 1 33 15 41 1 34 16 42 1 35 17 18 2 36 18 20 1 37 18 22 1 38 20 21 1 39 20 25 2 40 21 26 2 41 22 23 2 42 22 43 1 43 23 44 1 44 24 45 1 45 24 46 1 46 24 47 1 47 25 28 1 48 25 48 1 49 26 29 1 50 26 49 1 51 27 30 1 52 28 29 2 53 28 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1