@MOLECULE 119025753 138 137 1 SMALL USER_CHARGES @ATOM 1 O1 -14.1700 10.0975 0.0000 O.3 1 noname -0.3789 2 O2 -16.6467 12.7751 0.0000 O.3 1 noname -0.3765 3 O3 -19.9967 14.2176 0.0000 O.3 1 noname -0.3765 4 O4 -22.4733 16.8951 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 -0.0533 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 -0.0533 34 C30 20.4000 -14.4250 0.0000 C.3 1 noname -0.0533 35 C31 -10.2000 7.2125 0.0000 C.3 1 noname -0.0532 36 C32 21.9300 -14.4250 0.0000 C.3 1 noname -0.0533 37 C33 -10.7100 8.6550 0.0000 C.3 1 noname -0.0511 38 C34 22.4400 -15.8675 0.0000 C.3 1 noname -0.0535 39 C35 -12.2400 8.6550 0.0000 C.3 1 noname -0.0296 40 C36 23.9700 -15.8675 0.0000 C.3 1 noname -0.0561 41 C37 -12.7500 10.0975 0.0000 C.3 1 noname 0.0468 42 C38 24.4800 -17.3100 0.0000 C.3 1 noname -0.0654 43 C39 -14.6433 11.4363 0.0000 C.3 1 noname 0.0701 44 C40 -16.1733 11.4363 0.0000 C.3 1 noname 0.0702 45 C41 -18.0667 12.7751 0.0000 C.3 1 noname 0.0702 46 C42 -18.5767 14.2176 0.0000 C.3 1 noname 0.0702 47 C43 -20.4700 15.5563 0.0000 C.3 1 noname 0.0699 48 C44 -22.0000 15.5563 0.0000 C.3 1 noname 0.0666 49 H1 5.9733 -2.3712 0.8900 H 1 noname 0.0266 50 H2 5.9733 -2.3712 -0.8900 H 1 noname 0.0266 51 H3 3.7167 -3.3988 -0.8900 H 1 noname 0.0266 52 H4 3.7167 -3.3988 0.8900 H 1 noname 0.0266 53 H5 5.7567 -4.8413 -0.8900 H 1 noname 0.0266 54 H6 5.7567 -4.8413 0.8900 H 1 noname 0.0266 55 H7 3.9333 -0.9287 -0.8900 H 1 noname 0.0266 56 H8 3.9333 -0.9287 0.8900 H 1 noname 0.0266 57 H9 8.0133 -3.8137 -0.8900 H 1 noname 0.0266 58 H10 8.0133 -3.8137 0.8900 H 1 noname 0.0266 59 H11 7.7967 -6.2838 -0.8900 H 1 noname 0.0266 60 H12 7.7967 -6.2838 0.8900 H 1 noname 0.0266 61 H13 1.6767 -1.9563 -0.8900 H 1 noname 0.0266 62 H14 1.6767 -1.9563 0.8900 H 1 noname 0.0266 63 H15 10.0533 -5.2562 -0.8900 H 1 noname 0.0266 64 H16 10.0533 -5.2562 0.8900 H 1 noname 0.0266 65 H17 1.8933 0.5138 -0.8900 H 1 noname 0.0266 66 H18 1.8933 0.5138 0.8900 H 1 noname 0.0266 67 H19 9.8367 -7.7263 -0.8900 H 1 noname 0.0266 68 H20 9.8367 -7.7263 0.8900 H 1 noname 0.0266 69 H21 -0.3633 -0.5138 -0.8900 H 1 noname 0.0266 70 H22 -0.3633 -0.5138 0.8900 H 1 noname 0.0266 71 H23 12.0933 -6.6987 -0.8900 H 1 noname 0.0266 72 H24 12.0933 -6.6987 0.8900 H 1 noname 0.0266 73 H25 -0.1467 1.9563 -0.8900 H 1 noname 0.0266 74 H26 -0.1467 1.9563 0.8900 H 1 noname 0.0266 75 H27 11.8767 -9.1688 -0.8900 H 1 noname 0.0266 76 H28 11.8767 -9.1688 0.8900 H 1 noname 0.0266 77 H29 -2.4033 0.9287 -0.8900 H 1 noname 0.0266 78 H30 -2.4033 0.9287 0.8900 H 1 noname 0.0266 79 H31 14.1333 -8.1412 -0.8900 H 1 noname 0.0266 80 H32 14.1333 -8.1412 0.8900 H 1 noname 0.0266 81 H33 -2.1867 3.3988 -0.8900 H 1 noname 0.0266 82 H34 -2.1867 3.3988 0.8900 H 1 noname 0.0266 83 H35 13.9167 -10.6113 -0.8900 H 1 noname 0.0266 84 H36 13.9167 -10.6113 0.8900 H 1 noname 0.0266 85 H37 -4.4433 2.3712 -0.8900 H 1 noname 0.0266 86 H38 -4.4433 2.3712 0.8900 H 1 noname 0.0266 87 H39 16.1733 -9.5837 -0.8900 H 1 noname 0.0266 88 H40 16.1733 -9.5837 0.8900 H 1 noname 0.0266 89 H41 -4.2267 4.8413 -0.8900 H 1 noname 0.0266 90 H42 -4.2267 4.8413 0.8900 H 1 noname 0.0266 91 H43 15.9567 -12.0538 -0.8900 H 1 noname 0.0266 92 H44 15.9567 -12.0538 0.8900 H 1 noname 0.0266 93 H45 -6.4833 3.8137 -0.8900 H 1 noname 0.0266 94 H46 -6.4833 3.8137 0.8900 H 1 noname 0.0266 95 H47 18.2133 -11.0262 -0.8900 H 1 noname 0.0266 96 H48 18.2133 -11.0262 0.8900 H 1 noname 0.0266 97 H49 -6.2667 6.2838 -0.8900 H 1 noname 0.0266 98 H50 -6.2667 6.2838 0.8900 H 1 noname 0.0266 99 H51 17.9967 -13.4963 -0.8900 H 1 noname 0.0266 100 H52 17.9967 -13.4963 0.8900 H 1 noname 0.0266 101 H53 -8.5233 5.2562 -0.8900 H 1 noname 0.0266 102 H54 -8.5233 5.2562 0.8900 H 1 noname 0.0266 103 H55 20.2533 -12.4686 -0.8900 H 1 noname 0.0266 104 H56 20.2533 -12.4686 0.8900 H 1 noname 0.0266 105 H57 -8.3067 7.7263 -0.8900 H 1 noname 0.0266 106 H58 -8.3067 7.7263 0.8900 H 1 noname 0.0266 107 H59 20.0367 -14.9388 -0.8900 H 1 noname 0.0266 108 H60 20.0367 -14.9388 0.8900 H 1 noname 0.0266 109 H61 -10.5633 6.6987 -0.8900 H 1 noname 0.0266 110 H62 -10.5633 6.6987 0.8900 H 1 noname 0.0266 111 H63 22.2933 -13.9111 -0.8900 H 1 noname 0.0266 112 H64 22.2933 -13.9111 0.8900 H 1 noname 0.0266 113 H65 -10.3467 9.1688 -0.8900 H 1 noname 0.0267 114 H66 -10.3467 9.1688 0.8900 H 1 noname 0.0267 115 H67 22.0767 -16.3813 -0.8900 H 1 noname 0.0266 116 H68 22.0767 -16.3813 0.8900 H 1 noname 0.0266 117 H69 -12.6033 8.1412 -0.8900 H 1 noname 0.0290 118 H70 -12.6033 8.1412 0.8900 H 1 noname 0.0290 119 H71 24.3333 -15.3536 -0.8900 H 1 noname 0.0264 120 H72 24.3333 -15.3536 0.8900 H 1 noname 0.0264 121 H73 -12.3867 10.6113 -0.8900 H 1 noname 0.0566 122 H74 -12.3867 10.6113 0.8900 H 1 noname 0.0566 123 H75 25.5700 -17.3100 0.0000 H 1 noname 0.0230 124 H76 24.1167 -17.8238 -0.8900 H 1 noname 0.0230 125 H77 24.1167 -17.8238 0.8900 H 1 noname 0.0230 126 H78 -14.2800 11.9501 -0.8900 H 1 noname 0.0590 127 H79 -14.2800 11.9501 0.8900 H 1 noname 0.0590 128 H80 -16.5367 10.9224 -0.8900 H 1 noname 0.0590 129 H81 -16.5367 10.9224 0.8900 H 1 noname 0.0590 130 H82 -18.4300 12.2612 -0.8900 H 1 noname 0.0590 131 H83 -18.4300 12.2612 0.8900 H 1 noname 0.0590 132 H84 -18.2133 14.7314 -0.8900 H 1 noname 0.0590 133 H85 -18.2133 14.7314 0.8900 H 1 noname 0.0590 134 H86 -20.1067 16.0702 -0.8900 H 1 noname 0.0590 135 H87 -20.1067 16.0702 0.8900 H 1 noname 0.0590 136 H88 -22.3633 15.0425 -0.8900 H 1 noname 0.0587 137 H89 -22.3633 15.0425 0.8900 H 1 noname 0.0587 138 H90 -23.4533 16.8951 0.0000 H 1 noname 0.2101 @BOND 1 1 41 1 2 1 43 1 3 2 44 1 4 2 45 1 5 3 46 1 6 3 47 1 7 4 48 1 8 4 138 1 9 5 6 1 10 5 7 1 11 5 49 1 12 5 50 1 13 6 9 1 14 6 51 1 15 6 52 1 16 7 8 1 17 7 53 1 18 7 54 1 19 8 10 1 20 8 57 1 21 8 58 1 22 9 11 1 23 9 55 1 24 9 56 1 25 10 12 1 26 10 59 1 27 10 60 1 28 11 13 1 29 11 61 1 30 11 62 1 31 12 14 1 32 12 63 1 33 12 64 1 34 13 15 1 35 13 65 1 36 13 66 1 37 14 16 1 38 14 67 1 39 14 68 1 40 15 17 1 41 15 69 1 42 15 70 1 43 16 18 1 44 16 71 1 45 16 72 1 46 17 19 1 47 17 73 1 48 17 74 1 49 18 20 1 50 18 75 1 51 18 76 1 52 19 21 1 53 19 77 1 54 19 78 1 55 20 22 1 56 20 79 1 57 20 80 1 58 21 23 1 59 21 81 1 60 21 82 1 61 22 24 1 62 22 83 1 63 22 84 1 64 23 25 1 65 23 85 1 66 23 86 1 67 24 26 1 68 24 87 1 69 24 88 1 70 25 27 1 71 25 89 1 72 25 90 1 73 26 28 1 74 26 91 1 75 26 92 1 76 27 29 1 77 27 93 1 78 27 94 1 79 28 30 1 80 28 95 1 81 28 96 1 82 29 31 1 83 29 97 1 84 29 98 1 85 30 32 1 86 30 99 1 87 30 100 1 88 31 33 1 89 31 101 1 90 31 102 1 91 32 34 1 92 32 103 1 93 32 104 1 94 33 35 1 95 33 105 1 96 33 106 1 97 34 36 1 98 34 107 1 99 34 108 1 100 35 37 1 101 35 109 1 102 35 110 1 103 36 38 1 104 36 111 1 105 36 112 1 106 37 39 1 107 37 113 1 108 37 114 1 109 38 40 1 110 38 115 1 111 38 116 1 112 39 41 1 113 39 117 1 114 39 118 1 115 40 42 1 116 40 119 1 117 40 120 1 118 41 121 1 119 41 122 1 120 42 123 1 121 42 124 1 122 42 125 1 123 43 44 1 124 43 126 1 125 43 127 1 126 44 128 1 127 44 129 1 128 45 46 1 129 45 130 1 130 45 131 1 131 46 132 1 132 46 133 1 133 47 48 1 134 47 134 1 135 47 135 1 136 48 136 1 137 48 137 1 @SUBSTRUCTURE 1 noname 1