@MOLECULE DB03500 71 70 1 SMALL USER_CHARGES @ATOM 1 O1 12.2850 -8.2950 0.0000 O.2 1 noname -0.2559 2 C1 11.6600 -7.2125 0.0000 C.2 1 noname 0.1348 3 O2 12.3350 -6.0434 0.0000 O.3 1 noname -0.2189 4 C2 10.2000 -7.2125 0.0000 C.3 1 noname 0.0335 5 C3 9.6900 -5.7700 0.0000 C.3 1 noname -0.0439 6 C4 8.1600 -5.7700 0.0000 C.3 1 noname -0.0528 7 C5 7.6500 -4.3275 0.0000 C.3 1 noname -0.0533 8 C6 6.1200 -4.3275 0.0000 C.3 1 noname -0.0533 9 C7 5.6100 -2.8850 0.0000 C.3 1 noname -0.0533 10 C8 4.0800 -2.8850 0.0000 C.3 1 noname -0.0533 11 C9 3.5700 -1.4425 0.0000 C.3 1 noname -0.0533 12 C10 2.0400 -1.4425 0.0000 C.3 1 noname -0.0533 13 C11 1.5300 0.0000 0.0000 C.3 1 noname -0.0533 14 C12 0.0000 0.0000 0.0000 C.3 1 noname -0.0533 15 C13 -0.5100 1.4425 0.0000 C.3 1 noname -0.0533 16 C14 -2.0400 1.4425 0.0000 C.3 1 noname -0.0533 17 C15 -2.5500 2.8850 0.0000 C.3 1 noname -0.0533 18 C16 -4.0800 2.8850 0.0000 C.3 1 noname -0.0533 19 C17 -4.5900 4.3275 0.0000 C.3 1 noname -0.0533 20 C18 -6.1200 4.3275 0.0000 C.3 1 noname -0.0533 21 C19 -6.6300 5.7700 0.0000 C.3 1 noname -0.0533 22 C20 -8.1600 5.7700 0.0000 C.3 1 noname -0.0533 23 C21 -8.6700 7.2125 0.0000 C.3 1 noname -0.0535 24 C22 -10.2000 7.2125 0.0000 C.3 1 noname -0.0561 25 C23 -10.7100 8.6550 0.0000 C.3 1 noname -0.0654 26 H1 12.4950 -5.7662 0.9051 H 1 noname 0.2213 27 H2 9.9002 -7.6676 -0.9440 H 1 noname 0.0372 28 H3 9.9002 -7.6676 0.9440 H 1 noname 0.0372 29 H4 10.0047 -5.3250 0.9440 H 1 noname 0.0272 30 H5 10.0047 -5.3250 -0.9440 H 1 noname 0.0272 31 H6 7.8453 -6.2150 -0.9440 H 1 noname 0.0267 32 H7 7.8453 -6.2150 0.9440 H 1 noname 0.0267 33 H8 7.9647 -3.8825 0.9440 H 1 noname 0.0266 34 H9 7.9647 -3.8825 -0.9440 H 1 noname 0.0266 35 H10 5.8053 -4.7725 -0.9440 H 1 noname 0.0266 36 H11 5.8053 -4.7725 0.9440 H 1 noname 0.0266 37 H12 5.9247 -2.4400 0.9440 H 1 noname 0.0266 38 H13 5.9247 -2.4400 -0.9440 H 1 noname 0.0266 39 H14 3.7653 -3.3300 -0.9440 H 1 noname 0.0266 40 H15 3.7653 -3.3300 0.9440 H 1 noname 0.0266 41 H16 3.8847 -0.9975 0.9440 H 1 noname 0.0266 42 H17 3.8847 -0.9975 -0.9440 H 1 noname 0.0266 43 H18 1.7253 -1.8875 -0.9440 H 1 noname 0.0266 44 H19 1.7253 -1.8875 0.9440 H 1 noname 0.0266 45 H20 1.8447 0.4450 0.9440 H 1 noname 0.0266 46 H21 1.8447 0.4450 -0.9440 H 1 noname 0.0266 47 H22 -0.3147 -0.4450 -0.9440 H 1 noname 0.0266 48 H23 -0.3147 -0.4450 0.9440 H 1 noname 0.0266 49 H24 -0.1953 1.8875 0.9440 H 1 noname 0.0266 50 H25 -0.1953 1.8875 -0.9440 H 1 noname 0.0266 51 H26 -2.3547 0.9975 -0.9440 H 1 noname 0.0266 52 H27 -2.3547 0.9975 0.9440 H 1 noname 0.0266 53 H28 -2.2353 3.3300 0.9440 H 1 noname 0.0266 54 H29 -2.2353 3.3300 -0.9440 H 1 noname 0.0266 55 H30 -4.3947 2.4400 -0.9440 H 1 noname 0.0266 56 H31 -4.3947 2.4400 0.9440 H 1 noname 0.0266 57 H32 -4.2753 4.7725 0.9440 H 1 noname 0.0266 58 H33 -4.2753 4.7725 -0.9440 H 1 noname 0.0266 59 H34 -6.4347 3.8825 -0.9440 H 1 noname 0.0266 60 H35 -6.4347 3.8825 0.9440 H 1 noname 0.0266 61 H36 -6.3153 6.2150 0.9440 H 1 noname 0.0266 62 H37 -6.3153 6.2150 -0.9440 H 1 noname 0.0266 63 H38 -8.4747 5.3250 -0.9440 H 1 noname 0.0266 64 H39 -8.4747 5.3250 0.9440 H 1 noname 0.0266 65 H40 -8.3553 7.6575 0.9440 H 1 noname 0.0266 66 H41 -8.3553 7.6575 -0.9440 H 1 noname 0.0266 67 H42 -10.5147 6.7675 -0.9440 H 1 noname 0.0264 68 H43 -10.5147 6.7675 0.9440 H 1 noname 0.0264 69 H44 -10.8311 8.9975 1.0277 H 1 noname 0.0230 70 H45 -9.9920 9.2942 -0.5138 H 1 noname 0.0230 71 H46 -11.6702 8.7009 -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 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 3 26 1 26 4 27 1 27 4 28 1 28 5 29 1 29 5 30 1 30 6 31 1 31 6 32 1 32 7 33 1 33 7 34 1 34 8 35 1 35 8 36 1 36 9 37 1 37 9 38 1 38 10 39 1 39 10 40 1 40 11 41 1 41 11 42 1 42 12 43 1 43 12 44 1 44 13 45 1 45 13 46 1 46 14 47 1 47 14 48 1 48 15 49 1 49 15 50 1 50 16 51 1 51 16 52 1 52 17 53 1 53 17 54 1 54 18 55 1 55 18 56 1 56 19 57 1 57 19 58 1 58 20 59 1 59 20 60 1 60 21 61 1 61 21 62 1 62 22 63 1 63 22 64 1 64 23 65 1 65 23 66 1 66 24 67 1 67 24 68 1 68 25 69 1 69 25 70 1 70 25 71 1 @SUBSTRUCTURE 1 noname 1