@MOLECULE DB04801 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 9.8188 -4.9637 0.0000 O.2 1 noname -0.2559 2 C1 8.5713 -4.8836 0.0000 C.2 1 noname 0.1348 3 O2 7.8228 -6.0071 0.0000 O.3 1 noname -0.2189 4 C2 7.9238 -3.5750 0.0000 C.3 1 noname 0.0335 5 C3 6.4048 -3.7576 0.0000 C.3 1 noname -0.0439 6 C4 5.7263 -2.3863 0.0000 C.3 1 noname -0.0528 7 C5 4.2072 -2.5689 0.0000 C.3 1 noname -0.0533 8 C6 3.5287 -1.1976 0.0000 C.3 1 noname -0.0533 9 C7 2.0096 -1.3802 0.0000 C.3 1 noname -0.0533 10 C8 1.3311 -0.0089 0.0000 C.3 1 noname -0.0530 11 C9 -0.1880 -0.1915 0.0000 C.3 1 noname -0.0498 12 C10 -0.8665 1.1798 0.0000 C.3 1 noname -0.0350 13 C11 -2.2863 1.0092 0.0000 C.2 1 noname -0.0885 14 C12 -3.0840 2.0734 0.0000 C.2 1 noname -0.0885 15 C13 -2.5219 3.3883 0.0000 C.3 1 noname -0.0350 16 C14 -3.6478 4.4242 0.0000 C.3 1 noname -0.0498 17 C15 -3.0464 5.8311 0.0000 C.3 1 noname -0.0530 18 C16 -4.1724 6.8670 0.0000 C.3 1 noname -0.0535 19 C17 -3.5710 8.2739 0.0000 C.3 1 noname -0.0561 20 C18 -4.6969 9.3098 0.0000 C.3 1 noname -0.0654 21 H1 7.6454 -6.2734 0.9051 H 1 noname 0.2213 22 H2 8.1989 -3.1045 0.9440 H 1 noname 0.0372 23 H3 8.1989 -3.1045 -0.9440 H 1 noname 0.0372 24 H4 6.1455 -4.2370 -0.9440 H 1 noname 0.0272 25 H5 6.1455 -4.2370 0.9440 H 1 noname 0.0272 26 H6 5.9856 -1.9069 0.9440 H 1 noname 0.0267 27 H7 5.9856 -1.9069 -0.9440 H 1 noname 0.0267 28 H8 3.9479 -3.0483 -0.9440 H 1 noname 0.0266 29 H9 3.9479 -3.0483 0.9440 H 1 noname 0.0266 30 H10 3.7880 -0.7182 0.9440 H 1 noname 0.0266 31 H11 3.7880 -0.7182 -0.9440 H 1 noname 0.0266 32 H12 1.7503 -1.8596 -0.9440 H 1 noname 0.0266 33 H13 1.7503 -1.8596 0.9440 H 1 noname 0.0266 34 H14 1.5904 0.4705 0.9440 H 1 noname 0.0267 35 H15 1.5904 0.4705 -0.9440 H 1 noname 0.0267 36 H16 -0.4473 -0.6708 -0.9440 H 1 noname 0.0270 37 H17 -0.4473 -0.6708 0.9440 H 1 noname 0.0270 38 H18 -0.6304 1.6710 0.9440 H 1 noname 0.0309 39 H19 -0.6304 1.6710 -0.9440 H 1 noname 0.0309 40 H20 -2.7766 0.0357 0.0000 H 1 noname 0.0572 41 H21 -4.1559 1.8758 0.0000 H 1 noname 0.0572 42 H22 -1.9842 3.4771 0.9440 H 1 noname 0.0309 43 H23 -1.9842 3.4771 -0.9440 H 1 noname 0.0309 44 H24 -4.1807 4.3098 -0.9440 H 1 noname 0.0270 45 H25 -4.1807 4.3098 0.9440 H 1 noname 0.0270 46 H26 -2.5136 5.9455 0.9440 H 1 noname 0.0266 47 H27 -2.5136 5.9455 -0.9440 H 1 noname 0.0266 48 H28 -4.7052 6.7526 -0.9440 H 1 noname 0.0266 49 H29 -4.7052 6.7526 0.9440 H 1 noname 0.0266 50 H30 -3.0381 8.3883 0.9440 H 1 noname 0.0264 51 H31 -3.0381 8.3883 -0.9440 H 1 noname 0.0264 52 H32 -4.9643 9.5558 1.0277 H 1 noname 0.0230 53 H33 -4.3617 10.2108 -0.5138 H 1 noname 0.0230 54 H34 -5.5669 8.9009 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 2 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 3 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 7 28 1 28 7 29 1 29 8 30 1 30 8 31 1 31 9 32 1 32 9 33 1 33 10 34 1 34 10 35 1 35 11 36 1 36 11 37 1 37 12 38 1 38 12 39 1 39 13 40 1 40 14 41 1 41 15 42 1 42 15 43 1 43 16 44 1 44 16 45 1 45 17 46 1 46 17 47 1 47 18 48 1 48 18 49 1 49 19 50 1 50 19 51 1 51 20 52 1 52 20 53 1 53 20 54 1 @SUBSTRUCTURE 1 noname 1