@MOLECULE 119025757 102 101 1 SMALL USER_CHARGES @ATOM 1 O1 -8.0500 5.7700 0.0000 O.3 1 noname -0.3789 2 O2 -10.5267 8.4476 0.0000 O.3 1 noname -0.3765 3 O3 -13.8767 9.8901 0.0000 O.3 1 noname -0.3765 4 O4 -16.3533 12.5676 0.0000 O.3 1 noname -0.3938 5 C1 5.6100 -2.8850 0.0000 C.3 1 noname -0.0533 6 C2 6.1200 -4.3275 0.0000 C.3 1 noname -0.0533 7 C3 4.0800 -2.8850 0.0000 C.3 1 noname -0.0533 8 C4 7.6500 -4.3275 0.0000 C.3 1 noname -0.0533 9 C5 3.5700 -1.4425 0.0000 C.3 1 noname -0.0533 10 C6 8.1600 -5.7700 0.0000 C.3 1 noname -0.0533 11 C7 2.0400 -1.4425 0.0000 C.3 1 noname -0.0533 12 C8 9.6900 -5.7700 0.0000 C.3 1 noname -0.0533 13 C9 1.5300 0.0000 0.0000 C.3 1 noname -0.0533 14 C10 10.2000 -7.2125 0.0000 C.3 1 noname -0.0533 15 C11 0.0000 0.0000 0.0000 C.3 1 noname -0.0533 16 C12 11.7300 -7.2125 0.0000 C.3 1 noname -0.0533 17 C13 -0.5100 1.4425 0.0000 C.3 1 noname -0.0533 18 C14 12.2400 -8.6550 0.0000 C.3 1 noname -0.0533 19 C15 -2.0400 1.4425 0.0000 C.3 1 noname -0.0533 20 C16 13.7700 -8.6550 0.0000 C.3 1 noname -0.0533 21 C17 -2.5500 2.8850 0.0000 C.3 1 noname -0.0533 22 C18 14.2800 -10.0975 0.0000 C.3 1 noname -0.0533 23 C19 -4.0800 2.8850 0.0000 C.3 1 noname -0.0532 24 C20 15.8100 -10.0975 0.0000 C.3 1 noname -0.0533 25 C21 -4.5900 4.3275 0.0000 C.3 1 noname -0.0511 26 C22 16.3200 -11.5400 0.0000 C.3 1 noname -0.0535 27 C23 -6.1200 4.3275 0.0000 C.3 1 noname -0.0296 28 C24 17.8500 -11.5400 0.0000 C.3 1 noname -0.0561 29 C25 -6.6300 5.7700 0.0000 C.3 1 noname 0.0468 30 C26 18.3600 -12.9825 0.0000 C.3 1 noname -0.0654 31 C27 -8.5233 7.1088 0.0000 C.3 1 noname 0.0701 32 C28 -10.0533 7.1088 0.0000 C.3 1 noname 0.0702 33 C29 -11.9467 8.4476 0.0000 C.3 1 noname 0.0702 34 C30 -12.4567 9.8901 0.0000 C.3 1 noname 0.0702 35 C31 -14.3500 11.2289 0.0000 C.3 1 noname 0.0699 36 C32 -15.8800 11.2289 0.0000 C.3 1 noname 0.0666 37 H1 5.9733 -2.3712 0.8900 H 1 noname 0.0266 38 H2 5.9733 -2.3712 -0.8900 H 1 noname 0.0266 39 H3 3.7167 -3.3988 -0.8900 H 1 noname 0.0266 40 H4 3.7167 -3.3988 0.8900 H 1 noname 0.0266 41 H5 5.7567 -4.8413 -0.8900 H 1 noname 0.0266 42 H6 5.7567 -4.8413 0.8900 H 1 noname 0.0266 43 H7 8.0133 -3.8137 -0.8900 H 1 noname 0.0266 44 H8 8.0133 -3.8137 0.8900 H 1 noname 0.0266 45 H9 3.9333 -0.9287 -0.8900 H 1 noname 0.0266 46 H10 3.9333 -0.9287 0.8900 H 1 noname 0.0266 47 H11 7.7967 -6.2838 -0.8900 H 1 noname 0.0266 48 H12 7.7967 -6.2838 0.8900 H 1 noname 0.0266 49 H13 1.6767 -1.9563 -0.8900 H 1 noname 0.0266 50 H14 1.6767 -1.9563 0.8900 H 1 noname 0.0266 51 H15 10.0533 -5.2562 -0.8900 H 1 noname 0.0266 52 H16 10.0533 -5.2562 0.8900 H 1 noname 0.0266 53 H17 1.8933 0.5138 -0.8900 H 1 noname 0.0266 54 H18 1.8933 0.5138 0.8900 H 1 noname 0.0266 55 H19 9.8367 -7.7263 -0.8900 H 1 noname 0.0266 56 H20 9.8367 -7.7263 0.8900 H 1 noname 0.0266 57 H21 -0.3633 -0.5138 -0.8900 H 1 noname 0.0266 58 H22 -0.3633 -0.5138 0.8900 H 1 noname 0.0266 59 H23 12.0933 -6.6987 -0.8900 H 1 noname 0.0266 60 H24 12.0933 -6.6987 0.8900 H 1 noname 0.0266 61 H25 -0.1467 1.9563 -0.8900 H 1 noname 0.0266 62 H26 -0.1467 1.9563 0.8900 H 1 noname 0.0266 63 H27 11.8767 -9.1688 -0.8900 H 1 noname 0.0266 64 H28 11.8767 -9.1688 0.8900 H 1 noname 0.0266 65 H29 -2.4033 0.9287 -0.8900 H 1 noname 0.0266 66 H30 -2.4033 0.9287 0.8900 H 1 noname 0.0266 67 H31 14.1333 -8.1412 -0.8900 H 1 noname 0.0266 68 H32 14.1333 -8.1412 0.8900 H 1 noname 0.0266 69 H33 -2.1867 3.3988 -0.8900 H 1 noname 0.0266 70 H34 -2.1867 3.3988 0.8900 H 1 noname 0.0266 71 H35 13.9167 -10.6113 -0.8900 H 1 noname 0.0266 72 H36 13.9167 -10.6113 0.8900 H 1 noname 0.0266 73 H37 -4.4433 2.3712 -0.8900 H 1 noname 0.0266 74 H38 -4.4433 2.3712 0.8900 H 1 noname 0.0266 75 H39 16.1733 -9.5837 -0.8900 H 1 noname 0.0266 76 H40 16.1733 -9.5837 0.8900 H 1 noname 0.0266 77 H41 -4.2267 4.8413 -0.8900 H 1 noname 0.0267 78 H42 -4.2267 4.8413 0.8900 H 1 noname 0.0267 79 H43 15.9567 -12.0538 -0.8900 H 1 noname 0.0266 80 H44 15.9567 -12.0538 0.8900 H 1 noname 0.0266 81 H45 -6.4833 3.8137 -0.8900 H 1 noname 0.0290 82 H46 -6.4833 3.8137 0.8900 H 1 noname 0.0290 83 H47 18.2133 -11.0262 -0.8900 H 1 noname 0.0264 84 H48 18.2133 -11.0262 0.8900 H 1 noname 0.0264 85 H49 -6.2667 6.2838 -0.8900 H 1 noname 0.0566 86 H50 -6.2667 6.2838 0.8900 H 1 noname 0.0566 87 H51 19.4500 -12.9825 0.0000 H 1 noname 0.0230 88 H52 17.9967 -13.4963 -0.8900 H 1 noname 0.0230 89 H53 17.9967 -13.4963 0.8900 H 1 noname 0.0230 90 H54 -8.1600 7.6226 -0.8900 H 1 noname 0.0590 91 H55 -8.1600 7.6226 0.8900 H 1 noname 0.0590 92 H56 -10.4167 6.5949 -0.8900 H 1 noname 0.0590 93 H57 -10.4167 6.5949 0.8900 H 1 noname 0.0590 94 H58 -12.3100 7.9337 -0.8900 H 1 noname 0.0590 95 H59 -12.3100 7.9337 0.8900 H 1 noname 0.0590 96 H60 -12.0933 10.4039 -0.8900 H 1 noname 0.0590 97 H61 -12.0933 10.4039 0.8900 H 1 noname 0.0590 98 H62 -13.9867 11.7427 -0.8900 H 1 noname 0.0590 99 H63 -13.9867 11.7427 0.8900 H 1 noname 0.0590 100 H64 -16.2433 10.7150 -0.8900 H 1 noname 0.0587 101 H65 -16.2433 10.7150 0.8900 H 1 noname 0.0587 102 H66 -17.3333 12.5676 0.0000 H 1 noname 0.2101 @BOND 1 1 29 1 2 1 31 1 3 2 32 1 4 2 33 1 5 3 34 1 6 3 35 1 7 4 36 1 8 4 102 1 9 5 6 1 10 5 7 1 11 5 37 1 12 5 38 1 13 6 8 1 14 6 41 1 15 6 42 1 16 7 9 1 17 7 39 1 18 7 40 1 19 8 10 1 20 8 43 1 21 8 44 1 22 9 11 1 23 9 45 1 24 9 46 1 25 10 12 1 26 10 47 1 27 10 48 1 28 11 13 1 29 11 49 1 30 11 50 1 31 12 14 1 32 12 51 1 33 12 52 1 34 13 15 1 35 13 53 1 36 13 54 1 37 14 16 1 38 14 55 1 39 14 56 1 40 15 17 1 41 15 57 1 42 15 58 1 43 16 18 1 44 16 59 1 45 16 60 1 46 17 19 1 47 17 61 1 48 17 62 1 49 18 20 1 50 18 63 1 51 18 64 1 52 19 21 1 53 19 65 1 54 19 66 1 55 20 22 1 56 20 67 1 57 20 68 1 58 21 23 1 59 21 69 1 60 21 70 1 61 22 24 1 62 22 71 1 63 22 72 1 64 23 25 1 65 23 73 1 66 23 74 1 67 24 26 1 68 24 75 1 69 24 76 1 70 25 27 1 71 25 77 1 72 25 78 1 73 26 28 1 74 26 79 1 75 26 80 1 76 27 29 1 77 27 81 1 78 27 82 1 79 28 30 1 80 28 83 1 81 28 84 1 82 29 85 1 83 29 86 1 84 30 87 1 85 30 88 1 86 30 89 1 87 31 32 1 88 31 90 1 89 31 91 1 90 32 92 1 91 32 93 1 92 33 34 1 93 33 94 1 94 33 95 1 95 34 96 1 96 34 97 1 97 35 36 1 98 35 98 1 99 35 99 1 100 36 100 1 101 36 101 1 @SUBSTRUCTURE 1 noname 1