@MOLECULE 72941788 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8231 -0.4372 0.1993 O.2 1 noname -0.2698 2 N1 -3.1192 -2.3158 2.0811 N.3 1 noname -0.2899 3 N2 -0.8509 -1.2719 -0.6386 N.3 1 noname -0.1373 4 C1 -2.1023 -2.5474 1.0039 C.3 1 noname 0.0844 5 C2 -2.3895 -3.7653 0.0565 C.3 1 noname -0.0289 6 C3 -4.2809 -3.2644 2.2418 C.3 1 noname -0.0007 7 C4 -3.9025 -3.8916 -0.2553 C.3 1 noname -0.0501 8 C5 -4.7983 -4.0051 0.9943 C.3 1 noname -0.0403 9 C6 -2.6259 -1.6824 3.3600 C.3 1 noname 0.0047 10 C7 -1.9355 -1.3329 0.1826 C.2 1 noname 0.1379 11 C8 -3.7571 -1.1313 4.2791 C.3 1 noname -0.0498 12 C9 -1.7214 -2.6562 4.1587 C.3 1 noname -0.0498 13 C10 -0.4157 -0.2628 -1.4818 C.2 1 noname -0.0368 14 C11 -0.5581 1.1373 -1.2035 C.2 1 noname -0.0366 15 C12 0.2574 -0.6695 -2.6819 C.2 1 noname -0.0366 16 C13 -0.1892 2.0694 -2.1917 C.2 1 noname -0.0703 17 C14 0.6417 0.3128 -3.6223 C.2 1 noname -0.0703 18 C15 -1.0202 1.7626 0.0612 C.3 1 noname 0.0053 19 C16 0.5740 -2.0779 -3.0298 C.3 1 noname 0.0053 20 C17 0.4033 1.6639 -3.3883 C.2 1 noname -0.0661 21 H1 -1.1199 -2.7725 1.4484 H 1 noname 0.0564 22 H2 -2.0487 -4.6832 0.5351 H 1 noname 0.0287 23 H3 -1.8773 -3.6857 -0.9084 H 1 noname 0.0287 24 H4 -5.1461 -2.7233 2.6310 H 1 noname 0.0430 25 H5 -4.0135 -4.0194 2.9796 H 1 noname 0.0430 26 H6 -4.2206 -3.0182 -0.8474 H 1 noname 0.0268 27 H7 -4.0534 -4.8002 -0.8608 H 1 noname 0.0268 28 H8 -5.8069 -3.6377 0.7312 H 1 noname 0.0279 29 H9 -4.9137 -5.0697 1.2590 H 1 noname 0.0279 30 H10 -2.0314 -0.8058 3.0853 H 1 noname 0.0461 31 H11 -1.3993 -2.2039 5.0958 H 1 noname 0.0246 32 H12 -2.2705 -3.5539 4.4173 H 1 noname 0.0246 33 H13 -0.8448 -2.9631 3.5885 H 1 noname 0.0246 34 H14 -3.3623 -0.6256 5.1636 H 1 noname 0.0246 35 H15 -4.3934 -0.4198 3.7507 H 1 noname 0.0246 36 H16 -4.3999 -1.9402 4.6410 H 1 noname 0.0246 37 H17 -0.3056 -2.0785 -0.6395 H 1 noname 0.1371 38 H18 -0.3088 3.0847 -2.0729 H 1 noname 0.0625 39 H19 1.0920 0.0660 -4.5095 H 1 noname 0.0625 40 H20 -0.8077 1.1668 0.9329 H 1 noname 0.0280 41 H21 -2.0922 1.9515 0.0027 H 1 noname 0.0280 42 H22 -0.5726 2.7535 0.1378 H 1 noname 0.0280 43 H23 -0.3496 -2.6534 -3.0912 H 1 noname 0.0280 44 H24 1.0857 -2.1083 -3.9918 H 1 noname 0.0280 45 H25 1.2183 -2.5058 -2.2618 H 1 noname 0.0280 46 H26 0.6780 2.3646 -4.0835 H 1 noname 0.0622 @BOND 1 1 10 2 2 2 4 1 3 2 6 1 4 2 9 1 5 3 10 1 6 3 13 1 7 3 37 1 8 4 5 1 9 4 10 1 10 4 21 1 11 5 7 1 12 5 22 1 13 5 23 1 14 6 8 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 12 1 24 9 30 1 25 11 34 1 26 11 35 1 27 11 36 1 28 12 31 1 29 12 32 1 30 12 33 1 31 13 14 2 32 13 15 1 33 14 16 1 34 14 18 1 35 15 17 2 36 15 19 1 37 16 20 2 38 16 38 1 39 17 20 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 46 1 @SUBSTRUCTURE 1 noname 1