@MOLECULE 119025760 126 125 1 SMALL USER_CHARGES @ATOM 1 O1 -12.1300 8.6550 0.0000 O.3 1 noname -0.3789 2 O2 -14.6067 11.3326 0.0000 O.3 1 noname -0.3765 3 O3 -17.9567 12.7751 0.0000 O.3 1 noname -0.3765 4 O4 -20.4333 15.4526 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 -0.0533 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 -0.0533 28 C24 17.8500 -11.5400 0.0000 C.3 1 noname -0.0533 29 C25 -6.6300 5.7700 0.0000 C.3 1 noname -0.0533 30 C26 18.3600 -12.9825 0.0000 C.3 1 noname -0.0533 31 C27 -8.1600 5.7700 0.0000 C.3 1 noname -0.0532 32 C28 19.8900 -12.9825 0.0000 C.3 1 noname -0.0533 33 C29 -8.6700 7.2125 0.0000 C.3 1 noname -0.0511 34 C30 20.4000 -14.4250 0.0000 C.3 1 noname -0.0535 35 C31 -10.2000 7.2125 0.0000 C.3 1 noname -0.0296 36 C32 21.9300 -14.4250 0.0000 C.3 1 noname -0.0561 37 C33 -10.7100 8.6550 0.0000 C.3 1 noname 0.0468 38 C34 22.4400 -15.8675 0.0000 C.3 1 noname -0.0654 39 C35 -12.6033 9.9938 0.0000 C.3 1 noname 0.0701 40 C36 -14.1333 9.9938 0.0000 C.3 1 noname 0.0702 41 C37 -16.0267 11.3326 0.0000 C.3 1 noname 0.0702 42 C38 -16.5367 12.7751 0.0000 C.3 1 noname 0.0702 43 C39 -18.4300 14.1139 0.0000 C.3 1 noname 0.0699 44 C40 -19.9600 14.1139 0.0000 C.3 1 noname 0.0666 45 H1 5.9733 -2.3712 0.8900 H 1 noname 0.0266 46 H2 5.9733 -2.3712 -0.8900 H 1 noname 0.0266 47 H3 3.7167 -3.3988 -0.8900 H 1 noname 0.0266 48 H4 3.7167 -3.3988 0.8900 H 1 noname 0.0266 49 H5 5.7567 -4.8413 -0.8900 H 1 noname 0.0266 50 H6 5.7567 -4.8413 0.8900 H 1 noname 0.0266 51 H7 8.0133 -3.8137 -0.8900 H 1 noname 0.0266 52 H8 8.0133 -3.8137 0.8900 H 1 noname 0.0266 53 H9 3.9333 -0.9287 -0.8900 H 1 noname 0.0266 54 H10 3.9333 -0.9287 0.8900 H 1 noname 0.0266 55 H11 7.7967 -6.2838 -0.8900 H 1 noname 0.0266 56 H12 7.7967 -6.2838 0.8900 H 1 noname 0.0266 57 H13 1.6767 -1.9563 -0.8900 H 1 noname 0.0266 58 H14 1.6767 -1.9563 0.8900 H 1 noname 0.0266 59 H15 10.0533 -5.2562 -0.8900 H 1 noname 0.0266 60 H16 10.0533 -5.2562 0.8900 H 1 noname 0.0266 61 H17 1.8933 0.5138 -0.8900 H 1 noname 0.0266 62 H18 1.8933 0.5138 0.8900 H 1 noname 0.0266 63 H19 9.8367 -7.7263 -0.8900 H 1 noname 0.0266 64 H20 9.8367 -7.7263 0.8900 H 1 noname 0.0266 65 H21 -0.3633 -0.5138 -0.8900 H 1 noname 0.0266 66 H22 -0.3633 -0.5138 0.8900 H 1 noname 0.0266 67 H23 12.0933 -6.6987 -0.8900 H 1 noname 0.0266 68 H24 12.0933 -6.6987 0.8900 H 1 noname 0.0266 69 H25 -0.1467 1.9563 -0.8900 H 1 noname 0.0266 70 H26 -0.1467 1.9563 0.8900 H 1 noname 0.0266 71 H27 11.8767 -9.1688 -0.8900 H 1 noname 0.0266 72 H28 11.8767 -9.1688 0.8900 H 1 noname 0.0266 73 H29 -2.4033 0.9287 -0.8900 H 1 noname 0.0266 74 H30 -2.4033 0.9287 0.8900 H 1 noname 0.0266 75 H31 14.1333 -8.1412 -0.8900 H 1 noname 0.0266 76 H32 14.1333 -8.1412 0.8900 H 1 noname 0.0266 77 H33 -2.1867 3.3988 -0.8900 H 1 noname 0.0266 78 H34 -2.1867 3.3988 0.8900 H 1 noname 0.0266 79 H35 13.9167 -10.6113 -0.8900 H 1 noname 0.0266 80 H36 13.9167 -10.6113 0.8900 H 1 noname 0.0266 81 H37 -4.4433 2.3712 -0.8900 H 1 noname 0.0266 82 H38 -4.4433 2.3712 0.8900 H 1 noname 0.0266 83 H39 16.1733 -9.5837 -0.8900 H 1 noname 0.0266 84 H40 16.1733 -9.5837 0.8900 H 1 noname 0.0266 85 H41 -4.2267 4.8413 -0.8900 H 1 noname 0.0266 86 H42 -4.2267 4.8413 0.8900 H 1 noname 0.0266 87 H43 15.9567 -12.0538 -0.8900 H 1 noname 0.0266 88 H44 15.9567 -12.0538 0.8900 H 1 noname 0.0266 89 H45 -6.4833 3.8137 -0.8900 H 1 noname 0.0266 90 H46 -6.4833 3.8137 0.8900 H 1 noname 0.0266 91 H47 18.2133 -11.0262 -0.8900 H 1 noname 0.0266 92 H48 18.2133 -11.0262 0.8900 H 1 noname 0.0266 93 H49 -6.2667 6.2838 -0.8900 H 1 noname 0.0266 94 H50 -6.2667 6.2838 0.8900 H 1 noname 0.0266 95 H51 17.9967 -13.4963 -0.8900 H 1 noname 0.0266 96 H52 17.9967 -13.4963 0.8900 H 1 noname 0.0266 97 H53 -8.5233 5.2562 -0.8900 H 1 noname 0.0266 98 H54 -8.5233 5.2562 0.8900 H 1 noname 0.0266 99 H55 20.2533 -12.4686 -0.8900 H 1 noname 0.0266 100 H56 20.2533 -12.4686 0.8900 H 1 noname 0.0266 101 H57 -8.3067 7.7263 -0.8900 H 1 noname 0.0267 102 H58 -8.3067 7.7263 0.8900 H 1 noname 0.0267 103 H59 20.0367 -14.9388 -0.8900 H 1 noname 0.0266 104 H60 20.0367 -14.9388 0.8900 H 1 noname 0.0266 105 H61 -10.5633 6.6987 -0.8900 H 1 noname 0.0290 106 H62 -10.5633 6.6987 0.8900 H 1 noname 0.0290 107 H63 22.2933 -13.9111 -0.8900 H 1 noname 0.0264 108 H64 22.2933 -13.9111 0.8900 H 1 noname 0.0264 109 H65 -10.3467 9.1688 -0.8900 H 1 noname 0.0566 110 H66 -10.3467 9.1688 0.8900 H 1 noname 0.0566 111 H67 23.5300 -15.8675 0.0000 H 1 noname 0.0230 112 H68 22.0767 -16.3813 -0.8900 H 1 noname 0.0230 113 H69 22.0767 -16.3813 0.8900 H 1 noname 0.0230 114 H70 -12.2400 10.5076 -0.8900 H 1 noname 0.0590 115 H71 -12.2400 10.5076 0.8900 H 1 noname 0.0590 116 H72 -14.4967 9.4799 -0.8900 H 1 noname 0.0590 117 H73 -14.4967 9.4799 0.8900 H 1 noname 0.0590 118 H74 -16.3900 10.8187 -0.8900 H 1 noname 0.0590 119 H75 -16.3900 10.8187 0.8900 H 1 noname 0.0590 120 H76 -16.1733 13.2889 -0.8900 H 1 noname 0.0590 121 H77 -16.1733 13.2889 0.8900 H 1 noname 0.0590 122 H78 -18.0667 14.6277 -0.8900 H 1 noname 0.0590 123 H79 -18.0667 14.6277 0.8900 H 1 noname 0.0590 124 H80 -20.3233 13.6000 -0.8900 H 1 noname 0.0587 125 H81 -20.3233 13.6000 0.8900 H 1 noname 0.0587 126 H82 -21.4133 15.4526 0.0000 H 1 noname 0.2101 @BOND 1 1 37 1 2 1 39 1 3 2 40 1 4 2 41 1 5 3 42 1 6 3 43 1 7 4 44 1 8 4 126 1 9 5 6 1 10 5 7 1 11 5 45 1 12 5 46 1 13 6 9 1 14 6 47 1 15 6 48 1 16 7 8 1 17 7 49 1 18 7 50 1 19 8 10 1 20 8 51 1 21 8 52 1 22 9 11 1 23 9 53 1 24 9 54 1 25 10 12 1 26 10 55 1 27 10 56 1 28 11 13 1 29 11 57 1 30 11 58 1 31 12 14 1 32 12 59 1 33 12 60 1 34 13 15 1 35 13 61 1 36 13 62 1 37 14 16 1 38 14 63 1 39 14 64 1 40 15 17 1 41 15 65 1 42 15 66 1 43 16 18 1 44 16 67 1 45 16 68 1 46 17 19 1 47 17 69 1 48 17 70 1 49 18 20 1 50 18 71 1 51 18 72 1 52 19 21 1 53 19 73 1 54 19 74 1 55 20 22 1 56 20 75 1 57 20 76 1 58 21 23 1 59 21 77 1 60 21 78 1 61 22 24 1 62 22 79 1 63 22 80 1 64 23 25 1 65 23 81 1 66 23 82 1 67 24 26 1 68 24 83 1 69 24 84 1 70 25 27 1 71 25 85 1 72 25 86 1 73 26 28 1 74 26 87 1 75 26 88 1 76 27 29 1 77 27 89 1 78 27 90 1 79 28 30 1 80 28 91 1 81 28 92 1 82 29 31 1 83 29 93 1 84 29 94 1 85 30 32 1 86 30 95 1 87 30 96 1 88 31 33 1 89 31 97 1 90 31 98 1 91 32 34 1 92 32 99 1 93 32 100 1 94 33 35 1 95 33 101 1 96 33 102 1 97 34 36 1 98 34 103 1 99 34 104 1 100 35 37 1 101 35 105 1 102 35 106 1 103 36 38 1 104 36 107 1 105 36 108 1 106 37 109 1 107 37 110 1 108 38 111 1 109 38 112 1 110 38 113 1 111 39 40 1 112 39 114 1 113 39 115 1 114 40 116 1 115 40 117 1 116 41 42 1 117 41 118 1 118 41 119 1 119 42 120 1 120 42 121 1 121 43 44 1 122 43 122 1 123 43 123 1 124 44 124 1 125 44 125 1 @SUBSTRUCTURE 1 noname 1