@MOLECULE 68130054 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8082 -0.7462 -0.4255 O.3 1 noname -0.1848 2 O2 1.2573 -0.4153 -1.7414 O.3 1 noname -0.2767 3 O3 0.9850 2.5481 2.8602 O.3 1 noname -0.2791 4 O4 -7.5683 -6.1800 -2.6573 O.3 1 noname -0.2079 5 O5 -2.6253 -2.8448 -0.3964 O.2 1 noname -0.2323 6 O6 -9.0841 -4.5334 -2.4049 O.2 1 noname -0.2585 7 N1 -3.9150 -1.2403 -1.2883 N.3 1 noname -0.1091 8 C1 0.2783 -0.0250 0.3847 C.2 1 noname -0.0032 9 C2 -0.6070 -1.1714 0.2012 C.3 1 noname 0.0855 10 C3 1.1902 0.3147 -0.6078 C.2 1 noname -0.0002 11 C4 0.2092 0.7267 1.5519 C.2 1 noname -0.0084 12 C5 1.0521 1.8181 1.7266 C.2 1 noname -0.0088 13 C6 2.0331 1.4061 -0.4331 C.2 1 noname -0.0171 14 C7 1.9640 2.1578 0.7341 C.2 1 noname -0.0194 15 C8 -4.8811 -2.1290 -1.5576 C.2 1 noname 0.0042 16 C9 -6.8853 -3.9728 -2.1164 C.2 1 noname -0.0012 17 C10 -6.0569 -1.7129 -2.1711 C.2 1 noname -0.0144 18 C11 -4.7074 -3.4671 -1.2235 C.2 1 noname -0.0144 19 C12 -7.0590 -2.6347 -2.4505 C.2 1 noname 0.0032 20 C13 -5.7095 -4.3889 -1.5029 C.2 1 noname 0.0032 21 C14 -2.7815 -1.6415 -0.6969 C.2 1 noname 0.1300 22 C15 -7.8874 -4.8946 -2.3958 C.2 1 noname 0.0867 23 C16 2.1950 -1.4681 -1.5716 C.3 1 noname 0.0423 24 C17 -8.3877 -6.9533 -3.5216 C.3 1 noname 0.0539 25 C18 0.0473 3.6009 2.6904 C.3 1 noname 0.0423 26 C19 -7.8077 -8.3634 -3.6478 C.3 1 noname -0.0409 27 H1 -0.8391 -1.6102 1.1716 H 1 noname 0.0626 28 H2 -0.1138 -1.9147 -0.4251 H 1 noname 0.0626 29 H3 -0.4600 0.4774 2.2802 H 1 noname 0.0654 30 H4 2.7023 1.6554 -1.1614 H 1 noname 0.0651 31 H5 2.5825 2.9587 0.8623 H 1 noname 0.0651 32 H6 -6.1843 -0.7310 -2.4163 H 1 noname 0.0639 33 H7 -3.8445 -3.7724 -0.7733 H 1 noname 0.0639 34 H8 -4.0362 -0.3066 -1.5215 H 1 noname 0.1395 35 H9 -7.9218 -2.3293 -2.9007 H 1 noname 0.0631 36 H10 -5.5820 -5.3708 -1.2577 H 1 noname 0.0631 37 H11 2.2492 -2.0575 -2.4868 H 1 noname 0.0535 38 H12 1.8791 -2.1064 -0.7465 H 1 noname 0.0535 39 H13 3.1765 -1.0484 -1.3511 H 1 noname 0.0535 40 H14 -9.3960 -7.0105 -3.1114 H 1 noname 0.0570 41 H15 -8.4217 -6.4850 -4.5053 H 1 noname 0.0570 42 H16 -0.0069 4.1903 3.6057 H 1 noname 0.0535 43 H17 -0.9342 3.1812 2.4699 H 1 noname 0.0535 44 H18 0.3632 4.2392 1.8653 H 1 noname 0.0535 45 H19 -8.4367 -8.9570 -4.3112 H 1 noname 0.0254 46 H20 -7.7738 -8.8317 -2.6641 H 1 noname 0.0254 47 H21 -6.7995 -8.3062 -4.0579 H 1 noname 0.0254 @BOND 1 1 9 1 2 1 21 1 3 2 10 1 4 2 23 1 5 3 12 1 6 3 25 1 7 4 22 1 8 4 24 1 9 5 21 2 10 6 22 2 11 7 15 1 12 7 21 1 13 7 34 1 14 8 9 1 15 8 10 2 16 8 11 1 17 9 27 1 18 9 28 1 19 10 13 1 20 11 12 2 21 11 29 1 22 12 14 1 23 13 14 2 24 13 30 1 25 14 31 1 26 15 17 2 27 15 18 1 28 16 19 2 29 16 20 1 30 16 22 1 31 17 19 1 32 17 32 1 33 18 20 2 34 18 33 1 35 19 35 1 36 20 36 1 37 23 37 1 38 23 38 1 39 23 39 1 40 24 26 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 46 26 45 1 47 26 46 1 48 26 47 1 @SUBSTRUCTURE 1 noname 1