@MOLECULE 119025752 144 143 1 SMALL USER_CHARGES @ATOM 1 O1 -14.7533 11.4363 0.0000 O.3 1 noname -0.3789 2 O2 -18.1033 12.8788 0.0000 O.3 1 noname -0.3765 3 O3 -20.5800 15.5563 0.0000 O.3 1 noname -0.3765 4 O4 -23.9300 16.9988 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 -0.0533 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 -0.0532 38 C34 22.4400 -15.8675 0.0000 C.3 1 noname -0.0533 39 C35 -12.2400 8.6550 0.0000 C.3 1 noname -0.0511 40 C36 23.9700 -15.8675 0.0000 C.3 1 noname -0.0535 41 C37 -12.7500 10.0975 0.0000 C.3 1 noname -0.0296 42 C38 24.4800 -17.3100 0.0000 C.3 1 noname -0.0561 43 C39 -14.2800 10.0975 0.0000 C.3 1 noname 0.0468 44 C40 26.0100 -17.3100 0.0000 C.3 1 noname -0.0654 45 C41 -16.1733 11.4363 0.0000 C.3 1 noname 0.0701 46 C42 -16.6833 12.8788 0.0000 C.3 1 noname 0.0702 47 C43 -18.5767 14.2176 0.0000 C.3 1 noname 0.0702 48 C44 -20.1067 14.2176 0.0000 C.3 1 noname 0.0702 49 C45 -22.0000 15.5563 0.0000 C.3 1 noname 0.0699 50 C46 -22.5100 16.9988 0.0000 C.3 1 noname 0.0666 51 H1 5.9733 -2.3712 0.8900 H 1 noname 0.0266 52 H2 5.9733 -2.3712 -0.8900 H 1 noname 0.0266 53 H3 3.7167 -3.3988 -0.8900 H 1 noname 0.0266 54 H4 3.7167 -3.3988 0.8900 H 1 noname 0.0266 55 H5 5.7567 -4.8413 -0.8900 H 1 noname 0.0266 56 H6 5.7567 -4.8413 0.8900 H 1 noname 0.0266 57 H7 3.9333 -0.9287 -0.8900 H 1 noname 0.0266 58 H8 3.9333 -0.9287 0.8900 H 1 noname 0.0266 59 H9 8.0133 -3.8137 -0.8900 H 1 noname 0.0266 60 H10 8.0133 -3.8137 0.8900 H 1 noname 0.0266 61 H11 7.7967 -6.2838 -0.8900 H 1 noname 0.0266 62 H12 7.7967 -6.2838 0.8900 H 1 noname 0.0266 63 H13 1.6767 -1.9563 -0.8900 H 1 noname 0.0266 64 H14 1.6767 -1.9563 0.8900 H 1 noname 0.0266 65 H15 10.0533 -5.2562 -0.8900 H 1 noname 0.0266 66 H16 10.0533 -5.2562 0.8900 H 1 noname 0.0266 67 H17 1.8933 0.5138 -0.8900 H 1 noname 0.0266 68 H18 1.8933 0.5138 0.8900 H 1 noname 0.0266 69 H19 9.8367 -7.7263 -0.8900 H 1 noname 0.0266 70 H20 9.8367 -7.7263 0.8900 H 1 noname 0.0266 71 H21 -0.3633 -0.5138 -0.8900 H 1 noname 0.0266 72 H22 -0.3633 -0.5138 0.8900 H 1 noname 0.0266 73 H23 12.0933 -6.6987 -0.8900 H 1 noname 0.0266 74 H24 12.0933 -6.6987 0.8900 H 1 noname 0.0266 75 H25 -0.1467 1.9563 -0.8900 H 1 noname 0.0266 76 H26 -0.1467 1.9563 0.8900 H 1 noname 0.0266 77 H27 11.8767 -9.1688 -0.8900 H 1 noname 0.0266 78 H28 11.8767 -9.1688 0.8900 H 1 noname 0.0266 79 H29 -2.4033 0.9287 -0.8900 H 1 noname 0.0266 80 H30 -2.4033 0.9287 0.8900 H 1 noname 0.0266 81 H31 14.1333 -8.1412 -0.8900 H 1 noname 0.0266 82 H32 14.1333 -8.1412 0.8900 H 1 noname 0.0266 83 H33 -2.1867 3.3988 -0.8900 H 1 noname 0.0266 84 H34 -2.1867 3.3988 0.8900 H 1 noname 0.0266 85 H35 13.9167 -10.6113 -0.8900 H 1 noname 0.0266 86 H36 13.9167 -10.6113 0.8900 H 1 noname 0.0266 87 H37 -4.4433 2.3712 -0.8900 H 1 noname 0.0266 88 H38 -4.4433 2.3712 0.8900 H 1 noname 0.0266 89 H39 16.1733 -9.5837 -0.8900 H 1 noname 0.0266 90 H40 16.1733 -9.5837 0.8900 H 1 noname 0.0266 91 H41 -4.2267 4.8413 -0.8900 H 1 noname 0.0266 92 H42 -4.2267 4.8413 0.8900 H 1 noname 0.0266 93 H43 15.9567 -12.0538 -0.8900 H 1 noname 0.0266 94 H44 15.9567 -12.0538 0.8900 H 1 noname 0.0266 95 H45 -6.4833 3.8137 -0.8900 H 1 noname 0.0266 96 H46 -6.4833 3.8137 0.8900 H 1 noname 0.0266 97 H47 18.2133 -11.0262 -0.8900 H 1 noname 0.0266 98 H48 18.2133 -11.0262 0.8900 H 1 noname 0.0266 99 H49 -6.2667 6.2838 -0.8900 H 1 noname 0.0266 100 H50 -6.2667 6.2838 0.8900 H 1 noname 0.0266 101 H51 17.9967 -13.4963 -0.8900 H 1 noname 0.0266 102 H52 17.9967 -13.4963 0.8900 H 1 noname 0.0266 103 H53 -8.5233 5.2562 -0.8900 H 1 noname 0.0266 104 H54 -8.5233 5.2562 0.8900 H 1 noname 0.0266 105 H55 20.2533 -12.4686 -0.8900 H 1 noname 0.0266 106 H56 20.2533 -12.4686 0.8900 H 1 noname 0.0266 107 H57 -8.3067 7.7263 -0.8900 H 1 noname 0.0266 108 H58 -8.3067 7.7263 0.8900 H 1 noname 0.0266 109 H59 20.0367 -14.9388 -0.8900 H 1 noname 0.0266 110 H60 20.0367 -14.9388 0.8900 H 1 noname 0.0266 111 H61 -10.5633 6.6987 -0.8900 H 1 noname 0.0266 112 H62 -10.5633 6.6987 0.8900 H 1 noname 0.0266 113 H63 22.2933 -13.9111 -0.8900 H 1 noname 0.0266 114 H64 22.2933 -13.9111 0.8900 H 1 noname 0.0266 115 H65 -10.3467 9.1688 -0.8900 H 1 noname 0.0266 116 H66 -10.3467 9.1688 0.8900 H 1 noname 0.0266 117 H67 22.0767 -16.3813 -0.8900 H 1 noname 0.0266 118 H68 22.0767 -16.3813 0.8900 H 1 noname 0.0266 119 H69 -12.6033 8.1412 -0.8900 H 1 noname 0.0267 120 H70 -12.6033 8.1412 0.8900 H 1 noname 0.0267 121 H71 24.3333 -15.3536 -0.8900 H 1 noname 0.0266 122 H72 24.3333 -15.3536 0.8900 H 1 noname 0.0266 123 H73 -12.3867 10.6113 -0.8900 H 1 noname 0.0290 124 H74 -12.3867 10.6113 0.8900 H 1 noname 0.0290 125 H75 24.1167 -17.8238 -0.8900 H 1 noname 0.0264 126 H76 24.1167 -17.8238 0.8900 H 1 noname 0.0264 127 H77 -14.6433 9.5837 -0.8900 H 1 noname 0.0566 128 H78 -14.6433 9.5837 0.8900 H 1 noname 0.0566 129 H79 26.3733 -18.3376 0.0000 H 1 noname 0.0230 130 H80 26.3733 -16.7961 -0.8900 H 1 noname 0.0230 131 H81 26.3733 -16.7961 0.8900 H 1 noname 0.0230 132 H82 -16.5367 10.9224 -0.8900 H 1 noname 0.0590 133 H83 -16.5367 10.9224 0.8900 H 1 noname 0.0590 134 H84 -16.3200 13.3926 -0.8900 H 1 noname 0.0590 135 H85 -16.3200 13.3926 0.8900 H 1 noname 0.0590 136 H86 -18.2133 14.7314 -0.8900 H 1 noname 0.0590 137 H87 -18.2133 14.7314 0.8900 H 1 noname 0.0590 138 H88 -20.4700 13.7037 -0.8900 H 1 noname 0.0590 139 H89 -20.4700 13.7037 0.8900 H 1 noname 0.0590 140 H90 -22.3633 15.0425 -0.8900 H 1 noname 0.0590 141 H91 -22.3633 15.0425 0.8900 H 1 noname 0.0590 142 H92 -22.1467 17.5127 -0.8900 H 1 noname 0.0587 143 H93 -22.1467 17.5127 0.8900 H 1 noname 0.0587 144 H94 -24.2567 17.9228 0.0000 H 1 noname 0.2101 @BOND 1 1 43 1 2 1 45 1 3 2 46 1 4 2 47 1 5 3 48 1 6 3 49 1 7 4 50 1 8 4 144 1 9 5 6 1 10 5 7 1 11 5 51 1 12 5 52 1 13 6 9 1 14 6 53 1 15 6 54 1 16 7 8 1 17 7 55 1 18 7 56 1 19 8 10 1 20 8 59 1 21 8 60 1 22 9 11 1 23 9 57 1 24 9 58 1 25 10 12 1 26 10 61 1 27 10 62 1 28 11 13 1 29 11 63 1 30 11 64 1 31 12 14 1 32 12 65 1 33 12 66 1 34 13 15 1 35 13 67 1 36 13 68 1 37 14 16 1 38 14 69 1 39 14 70 1 40 15 17 1 41 15 71 1 42 15 72 1 43 16 18 1 44 16 73 1 45 16 74 1 46 17 19 1 47 17 75 1 48 17 76 1 49 18 20 1 50 18 77 1 51 18 78 1 52 19 21 1 53 19 79 1 54 19 80 1 55 20 22 1 56 20 81 1 57 20 82 1 58 21 23 1 59 21 83 1 60 21 84 1 61 22 24 1 62 22 85 1 63 22 86 1 64 23 25 1 65 23 87 1 66 23 88 1 67 24 26 1 68 24 89 1 69 24 90 1 70 25 27 1 71 25 91 1 72 25 92 1 73 26 28 1 74 26 93 1 75 26 94 1 76 27 29 1 77 27 95 1 78 27 96 1 79 28 30 1 80 28 97 1 81 28 98 1 82 29 31 1 83 29 99 1 84 29 100 1 85 30 32 1 86 30 101 1 87 30 102 1 88 31 33 1 89 31 103 1 90 31 104 1 91 32 34 1 92 32 105 1 93 32 106 1 94 33 35 1 95 33 107 1 96 33 108 1 97 34 36 1 98 34 109 1 99 34 110 1 100 35 37 1 101 35 111 1 102 35 112 1 103 36 38 1 104 36 113 1 105 36 114 1 106 37 39 1 107 37 115 1 108 37 116 1 109 38 40 1 110 38 117 1 111 38 118 1 112 39 41 1 113 39 119 1 114 39 120 1 115 40 42 1 116 40 121 1 117 40 122 1 118 41 43 1 119 41 123 1 120 41 124 1 121 42 44 1 122 42 125 1 123 42 126 1 124 43 127 1 125 43 128 1 126 44 129 1 127 44 130 1 128 44 131 1 129 45 46 1 130 45 132 1 131 45 133 1 132 46 134 1 133 46 135 1 134 47 48 1 135 47 136 1 136 47 137 1 137 48 138 1 138 48 139 1 139 49 50 1 140 49 140 1 141 49 141 1 142 50 142 1 143 50 143 1 @SUBSTRUCTURE 1 noname 1