@MOLECULE 73425422 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -4.5058 2.5446 -4.0482 O.3 1 noname 0.0000 2 O2 -2.9264 1.9972 -5.7092 O.3 1 noname 0.0000 3 O3 -6.4681 4.4618 1.8875 O.3 1 noname 0.0000 4 O4 -7.3200 4.3429 -0.7415 O.3 1 noname 0.0000 5 N1 0.2103 2.8510 -0.2165 N.3 1 noname 0.0000 6 C1 -1.1158 2.1777 -0.3596 C.3 1 noname 0.0000 7 C2 1.2743 2.2586 -1.0711 C.3 1 noname 0.0000 8 C3 -1.5867 2.2969 -1.7874 C.2 1 noname 0.0000 9 C4 -2.0723 2.7454 0.7229 C.3 1 noname 0.0000 10 C5 0.8698 2.1044 -2.5589 C.3 1 noname 0.0000 11 C6 -0.5971 2.1096 -2.8194 C.2 1 noname 0.0000 12 C7 -2.9484 2.5703 -2.1150 C.2 1 noname 0.0000 13 C8 0.0710 4.2728 -0.5272 C.3 1 noname 0.0000 14 C9 0.6604 2.7602 1.1715 C.3 1 noname 0.0000 15 C10 -3.4356 3.1057 0.2783 C.2 1 noname 0.0000 16 C11 -3.8692 3.0213 -1.0917 C.2 1 noname 0.0000 17 C12 -0.9735 1.9812 -4.1749 C.2 1 noname 0.0000 18 C13 -3.2759 2.4197 -3.4946 C.2 1 noname 0.0000 19 C14 -2.3430 2.1125 -4.4834 C.2 1 noname 0.0000 20 C15 -4.3070 3.6021 1.2956 C.2 1 noname 0.0000 21 C16 -5.1982 3.4630 -1.4259 C.2 1 noname 0.0000 22 C17 -5.6271 4.0091 0.9333 C.2 1 noname 0.0000 23 C18 -6.0707 3.9450 -0.4198 C.2 1 noname 0.0000 24 C19 -4.3029 2.3416 -5.4498 C.3 1 noname 0.0000 25 C20 -7.2035 3.3728 2.4256 C.3 1 noname 0.0000 26 C21 -7.3087 5.7265 -1.0606 C.3 1 noname 0.0000 27 H1 -0.9901 1.1037 -0.1320 H 1 noname 0.0000 28 H2 1.5630 1.2869 -0.6705 H 1 noname 0.0000 29 H3 2.1809 2.8592 -0.9976 H 1 noname 0.0000 30 H4 -2.1350 2.0450 1.5558 H 1 noname 0.0000 31 H5 -1.6537 3.6584 1.1466 H 1 noname 0.0000 32 H6 1.3071 1.1908 -2.9615 H 1 noname 0.0000 33 H7 1.2833 2.9184 -3.1543 H 1 noname 0.0000 34 H8 1.6278 3.2521 1.2727 H 1 noname 0.0000 35 H9 -0.0654 3.2488 1.8216 H 1 noname 0.0000 36 H10 0.7544 1.7120 1.4552 H 1 noname 0.0000 37 H11 1.0384 4.7640 -0.4227 H 1 noname 0.0000 38 H12 -0.6430 4.7266 0.1602 H 1 noname 0.0000 39 H13 -0.2863 4.3878 -1.5505 H 1 noname 0.0000 40 H14 -0.2815 1.8006 -4.9022 H 1 noname 0.0000 41 H15 -3.9919 3.6646 2.2637 H 1 noname 0.0000 42 H16 -5.5139 3.4286 -2.3952 H 1 noname 0.0000 43 H17 -4.9505 1.5370 -5.7979 H 1 noname 0.0000 44 H18 -4.5040 3.2885 -5.9508 H 1 noname 0.0000 45 H19 -7.8825 3.7382 3.1960 H 1 noname 0.0000 46 H20 -7.7779 2.8948 1.6320 H 1 noname 0.0000 47 H21 -6.5147 2.6494 2.8618 H 1 noname 0.0000 48 H22 -8.3173 6.0477 -1.3204 H 1 noname 0.0000 49 H23 -6.9567 6.2950 -0.1998 H 1 noname 0.0000 50 H24 -6.6433 5.8988 -1.9066 H 1 noname 0.0000 @BOND 1 1 18 1 2 1 24 1 3 2 19 1 4 2 24 1 5 3 22 1 6 3 25 1 7 4 23 1 8 4 26 1 9 5 6 1 10 5 7 1 11 5 13 1 12 5 14 1 13 6 8 1 14 6 9 1 15 6 27 1 16 7 10 1 17 7 28 1 18 7 29 1 19 8 11 1 20 8 12 2 21 9 15 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 17 2 28 12 16 1 29 12 18 1 30 13 37 1 31 13 38 1 32 13 39 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 16 1 37 15 20 2 38 16 21 2 39 17 19 1 40 17 40 1 41 18 19 2 42 20 22 1 43 20 41 1 44 21 23 1 45 21 42 1 46 22 23 2 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 26 50 1 @SUBSTRUCTURE 1 noname 1