@MOLECULE DB03193 56 55 1 SMALL USER_CHARGES @ATOM 1 O1 9.3656 -5.9324 0.0000 O.2 1 noname -0.2559 2 C1 8.1367 -5.7040 0.0000 C.2 1 noname 0.1348 3 O2 7.2594 -6.7301 0.0000 O.3 1 noname -0.2189 4 C2 7.6500 -4.3275 0.0000 C.3 1 noname 0.0335 5 C3 6.1200 -4.3275 0.0000 C.3 1 noname -0.0439 6 C4 5.6100 -2.8850 0.0000 C.3 1 noname -0.0528 7 C5 4.0800 -2.8850 0.0000 C.3 1 noname -0.0533 8 C6 3.5700 -1.4425 0.0000 C.3 1 noname -0.0533 9 C7 2.0400 -1.4425 0.0000 C.3 1 noname -0.0533 10 C8 1.5300 0.0000 0.0000 C.3 1 noname -0.0533 11 C9 0.0000 0.0000 0.0000 C.3 1 noname -0.0533 12 C10 -0.5100 1.4425 0.0000 C.3 1 noname -0.0533 13 C11 -2.0400 1.4425 0.0000 C.3 1 noname -0.0533 14 C12 -2.5500 2.8850 0.0000 C.3 1 noname -0.0533 15 C13 -4.0800 2.8850 0.0000 C.3 1 noname -0.0533 16 C14 -4.5900 4.3275 0.0000 C.3 1 noname -0.0533 17 C15 -6.1200 4.3275 0.0000 C.3 1 noname -0.0533 18 C16 -6.6300 5.7700 0.0000 C.3 1 noname -0.0535 19 C17 -8.1600 5.7700 0.0000 C.3 1 noname -0.0561 20 C18 -8.6700 7.2125 0.0000 C.3 1 noname -0.0654 21 H1 7.0515 -6.9733 0.9051 H 1 noname 0.2213 22 H2 7.9792 -3.8932 0.9440 H 1 noname 0.0372 23 H3 7.9792 -3.8932 -0.9440 H 1 noname 0.0372 24 H4 5.8053 -4.7725 -0.9440 H 1 noname 0.0272 25 H5 5.8053 -4.7725 0.9440 H 1 noname 0.0272 26 H6 5.9247 -2.4400 0.9440 H 1 noname 0.0267 27 H7 5.9247 -2.4400 -0.9440 H 1 noname 0.0267 28 H8 3.7653 -3.3300 -0.9440 H 1 noname 0.0266 29 H9 3.7653 -3.3300 0.9440 H 1 noname 0.0266 30 H10 3.8847 -0.9975 0.9440 H 1 noname 0.0266 31 H11 3.8847 -0.9975 -0.9440 H 1 noname 0.0266 32 H12 1.7253 -1.8875 -0.9440 H 1 noname 0.0266 33 H13 1.7253 -1.8875 0.9440 H 1 noname 0.0266 34 H14 1.8447 0.4450 0.9440 H 1 noname 0.0266 35 H15 1.8447 0.4450 -0.9440 H 1 noname 0.0266 36 H16 -0.3147 -0.4450 -0.9440 H 1 noname 0.0266 37 H17 -0.3147 -0.4450 0.9440 H 1 noname 0.0266 38 H18 -0.1953 1.8875 0.9440 H 1 noname 0.0266 39 H19 -0.1953 1.8875 -0.9440 H 1 noname 0.0266 40 H20 -2.3547 0.9975 -0.9440 H 1 noname 0.0266 41 H21 -2.3547 0.9975 0.9440 H 1 noname 0.0266 42 H22 -2.2353 3.3300 0.9440 H 1 noname 0.0266 43 H23 -2.2353 3.3300 -0.9440 H 1 noname 0.0266 44 H24 -4.3947 2.4400 -0.9440 H 1 noname 0.0266 45 H25 -4.3947 2.4400 0.9440 H 1 noname 0.0266 46 H26 -4.2753 4.7725 0.9440 H 1 noname 0.0266 47 H27 -4.2753 4.7725 -0.9440 H 1 noname 0.0266 48 H28 -6.4347 3.8825 -0.9440 H 1 noname 0.0266 49 H29 -6.4347 3.8825 0.9440 H 1 noname 0.0266 50 H30 -6.3153 6.2150 0.9440 H 1 noname 0.0266 51 H31 -6.3153 6.2150 -0.9440 H 1 noname 0.0266 52 H32 -8.4747 5.3250 -0.9440 H 1 noname 0.0264 53 H33 -8.4747 5.3250 0.9440 H 1 noname 0.0264 54 H34 -8.7911 7.5550 1.0277 H 1 noname 0.0230 55 H35 -7.9520 7.8517 -0.5138 H 1 noname 0.0230 56 H36 -9.6302 7.2584 -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 1 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 13 41 1 41 14 42 1 42 14 43 1 43 15 44 1 44 15 45 1 45 16 46 1 46 16 47 1 47 17 48 1 48 17 49 1 49 18 50 1 50 18 51 1 51 19 52 1 52 19 53 1 53 20 54 1 54 20 55 1 55 20 56 1 @SUBSTRUCTURE 1 noname 1