@MOLECULE 119025721 108 107 1 SMALL USER_CHARGES @ATOM 1 O1 -8.6333 7.1088 0.0000 O.3 1 noname -0.3789 2 O2 -11.9833 8.5513 0.0000 O.3 1 noname -0.3765 3 O3 -14.4600 11.2289 0.0000 O.3 1 noname -0.3765 4 O4 -17.8100 12.6714 0.0000 O.3 1 noname -0.3938 5 C1 5.6100 -2.8850 0.0000 C.3 1 noname -0.0533 6 C2 4.0800 -2.8850 0.0000 C.3 1 noname -0.0533 7 C3 6.1200 -4.3275 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 -0.0533 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 -0.0532 26 C22 16.3200 -11.5400 0.0000 C.3 1 noname -0.0533 27 C23 -6.1200 4.3275 0.0000 C.3 1 noname -0.0511 28 C24 17.8500 -11.5400 0.0000 C.3 1 noname -0.0535 29 C25 -6.6300 5.7700 0.0000 C.3 1 noname -0.0296 30 C26 18.3600 -12.9825 0.0000 C.3 1 noname -0.0561 31 C27 -8.1600 5.7700 0.0000 C.3 1 noname 0.0468 32 C28 19.8900 -12.9825 0.0000 C.3 1 noname -0.0654 33 C29 -10.0533 7.1088 0.0000 C.3 1 noname 0.0701 34 C30 -10.5633 8.5513 0.0000 C.3 1 noname 0.0702 35 C31 -12.4567 9.8901 0.0000 C.3 1 noname 0.0702 36 C32 -13.9867 9.8901 0.0000 C.3 1 noname 0.0702 37 C33 -15.8800 11.2289 0.0000 C.3 1 noname 0.0699 38 C34 -16.3900 12.6714 0.0000 C.3 1 noname 0.0666 39 H1 5.9733 -2.3712 0.8900 H 1 noname 0.0266 40 H2 5.9733 -2.3712 -0.8900 H 1 noname 0.0266 41 H3 3.7167 -3.3988 -0.8900 H 1 noname 0.0266 42 H4 3.7167 -3.3988 0.8900 H 1 noname 0.0266 43 H5 5.7567 -4.8413 -0.8900 H 1 noname 0.0266 44 H6 5.7567 -4.8413 0.8900 H 1 noname 0.0266 45 H7 8.0133 -3.8137 -0.8900 H 1 noname 0.0266 46 H8 8.0133 -3.8137 0.8900 H 1 noname 0.0266 47 H9 3.9333 -0.9287 -0.8900 H 1 noname 0.0266 48 H10 3.9333 -0.9287 0.8900 H 1 noname 0.0266 49 H11 7.7967 -6.2838 -0.8900 H 1 noname 0.0266 50 H12 7.7967 -6.2838 0.8900 H 1 noname 0.0266 51 H13 1.6767 -1.9563 -0.8900 H 1 noname 0.0266 52 H14 1.6767 -1.9563 0.8900 H 1 noname 0.0266 53 H15 10.0533 -5.2562 -0.8900 H 1 noname 0.0266 54 H16 10.0533 -5.2562 0.8900 H 1 noname 0.0266 55 H17 1.8933 0.5138 -0.8900 H 1 noname 0.0266 56 H18 1.8933 0.5138 0.8900 H 1 noname 0.0266 57 H19 9.8367 -7.7263 -0.8900 H 1 noname 0.0266 58 H20 9.8367 -7.7263 0.8900 H 1 noname 0.0266 59 H21 -0.3633 -0.5138 -0.8900 H 1 noname 0.0266 60 H22 -0.3633 -0.5138 0.8900 H 1 noname 0.0266 61 H23 12.0933 -6.6987 -0.8900 H 1 noname 0.0266 62 H24 12.0933 -6.6987 0.8900 H 1 noname 0.0266 63 H25 -0.1467 1.9563 -0.8900 H 1 noname 0.0266 64 H26 -0.1467 1.9563 0.8900 H 1 noname 0.0266 65 H27 11.8767 -9.1688 -0.8900 H 1 noname 0.0266 66 H28 11.8767 -9.1688 0.8900 H 1 noname 0.0266 67 H29 -2.4033 0.9287 -0.8900 H 1 noname 0.0266 68 H30 -2.4033 0.9287 0.8900 H 1 noname 0.0266 69 H31 14.1333 -8.1412 -0.8900 H 1 noname 0.0266 70 H32 14.1333 -8.1412 0.8900 H 1 noname 0.0266 71 H33 -2.1867 3.3988 -0.8900 H 1 noname 0.0266 72 H34 -2.1867 3.3988 0.8900 H 1 noname 0.0266 73 H35 13.9167 -10.6113 -0.8900 H 1 noname 0.0266 74 H36 13.9167 -10.6113 0.8900 H 1 noname 0.0266 75 H37 -4.4433 2.3712 -0.8900 H 1 noname 0.0266 76 H38 -4.4433 2.3712 0.8900 H 1 noname 0.0266 77 H39 16.1733 -9.5837 -0.8900 H 1 noname 0.0266 78 H40 16.1733 -9.5837 0.8900 H 1 noname 0.0266 79 H41 -4.2267 4.8413 -0.8900 H 1 noname 0.0266 80 H42 -4.2267 4.8413 0.8900 H 1 noname 0.0266 81 H43 15.9567 -12.0538 -0.8900 H 1 noname 0.0266 82 H44 15.9567 -12.0538 0.8900 H 1 noname 0.0266 83 H45 -6.4833 3.8137 -0.8900 H 1 noname 0.0267 84 H46 -6.4833 3.8137 0.8900 H 1 noname 0.0267 85 H47 18.2133 -11.0262 -0.8900 H 1 noname 0.0266 86 H48 18.2133 -11.0262 0.8900 H 1 noname 0.0266 87 H49 -6.2667 6.2838 -0.8900 H 1 noname 0.0290 88 H50 -6.2667 6.2838 0.8900 H 1 noname 0.0290 89 H51 17.9967 -13.4963 -0.8900 H 1 noname 0.0264 90 H52 17.9967 -13.4963 0.8900 H 1 noname 0.0264 91 H53 -8.5233 5.2562 -0.8900 H 1 noname 0.0566 92 H54 -8.5233 5.2562 0.8900 H 1 noname 0.0566 93 H55 20.2533 -14.0101 0.0000 H 1 noname 0.0230 94 H56 20.2533 -12.4686 -0.8900 H 1 noname 0.0230 95 H57 20.2533 -12.4686 0.8900 H 1 noname 0.0230 96 H58 -10.4167 6.5949 -0.8900 H 1 noname 0.0590 97 H59 -10.4167 6.5949 0.8900 H 1 noname 0.0590 98 H60 -10.2000 9.0651 -0.8900 H 1 noname 0.0590 99 H61 -10.2000 9.0651 0.8900 H 1 noname 0.0590 100 H62 -12.0933 10.4039 -0.8900 H 1 noname 0.0590 101 H63 -12.0933 10.4039 0.8900 H 1 noname 0.0590 102 H64 -14.3500 9.3762 -0.8900 H 1 noname 0.0590 103 H65 -14.3500 9.3762 0.8900 H 1 noname 0.0590 104 H66 -16.2433 10.7150 -0.8900 H 1 noname 0.0590 105 H67 -16.2433 10.7150 0.8900 H 1 noname 0.0590 106 H68 -16.0267 13.1852 -0.8900 H 1 noname 0.0587 107 H69 -16.0267 13.1852 0.8900 H 1 noname 0.0587 108 H70 -18.1367 13.5953 0.0000 H 1 noname 0.2101 @BOND 1 1 31 1 2 1 33 1 3 2 34 1 4 2 35 1 5 3 36 1 6 3 37 1 7 4 38 1 8 4 108 1 9 5 6 1 10 5 7 1 11 5 39 1 12 5 40 1 13 6 9 1 14 6 41 1 15 6 42 1 16 7 8 1 17 7 43 1 18 7 44 1 19 8 10 1 20 8 45 1 21 8 46 1 22 9 11 1 23 9 47 1 24 9 48 1 25 10 12 1 26 10 49 1 27 10 50 1 28 11 13 1 29 11 51 1 30 11 52 1 31 12 14 1 32 12 53 1 33 12 54 1 34 13 15 1 35 13 55 1 36 13 56 1 37 14 16 1 38 14 57 1 39 14 58 1 40 15 17 1 41 15 59 1 42 15 60 1 43 16 18 1 44 16 61 1 45 16 62 1 46 17 19 1 47 17 63 1 48 17 64 1 49 18 20 1 50 18 65 1 51 18 66 1 52 19 21 1 53 19 67 1 54 19 68 1 55 20 22 1 56 20 69 1 57 20 70 1 58 21 23 1 59 21 71 1 60 21 72 1 61 22 24 1 62 22 73 1 63 22 74 1 64 23 25 1 65 23 75 1 66 23 76 1 67 24 26 1 68 24 77 1 69 24 78 1 70 25 27 1 71 25 79 1 72 25 80 1 73 26 28 1 74 26 81 1 75 26 82 1 76 27 29 1 77 27 83 1 78 27 84 1 79 28 30 1 80 28 85 1 81 28 86 1 82 29 31 1 83 29 87 1 84 29 88 1 85 30 32 1 86 30 89 1 87 30 90 1 88 31 91 1 89 31 92 1 90 32 93 1 91 32 94 1 92 32 95 1 93 33 34 1 94 33 96 1 95 33 97 1 96 34 98 1 97 34 99 1 98 35 36 1 99 35 100 1 100 35 101 1 101 36 102 1 102 36 103 1 103 37 38 1 104 37 104 1 105 37 105 1 106 38 106 1 107 38 107 1 @SUBSTRUCTURE 1 noname 1