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-8.9690 4.0320 0.0000 C.3 3 fragment3 0.0887 20 O7 -7.4290 3.9764 0.0000 O.3 3 fragment3 -0.3678 21 C12 -9.8884 3.1098 0.0000 C.3 3 fragment3 0.0385 22 C13 -9.2526 1.6907 0.0000 C.3 3 fragment3 0.0800 23 C14 -7.1570 1.6907 0.0000 C.3 3 fragment3 0.0689 24 C15 -6.5778 2.9293 0.0000 C.3 3 fragment3 0.0996 25 C16 -9.0496 5.5699 0.0000 C.3 3 fragment3 0.0699 26 O8 -7.5433 5.8901 0.0000 O.3 3 fragment3 -0.3935 27 C17 -0.3246 4.0320 0.0000 C.3 3 fragment3 0.0888 28 O9 1.2154 3.9764 0.0000 O.3 3 fragment3 -0.3678 29 C18 -1.3550 2.6098 0.0000 C.3 3 fragment3 0.0387 30 C19 -0.5526 1.4685 0.0000 C.3 3 fragment3 0.0834 31 C20 1.4874 1.6907 0.0000 C.3 3 fragment3 0.0692 32 C21 2.0667 2.9293 0.0000 C.3 3 fragment3 0.0996 33 C22 -0.4052 5.5699 0.0000 C.3 3 fragment3 0.0699 34 O10 1.1012 5.8901 0.0000 O.3 3 fragment3 -0.3935 35 C23 -14.4976 4.6595 0.0000 C.3 3 fragment3 0.0746 36 C24 -10.0856 0.5719 0.0000 C.3 3 fragment3 0.0547 37 C25 -6.2194 4.1894 0.0000 C.3 3 fragment3 0.0746 38 C26 -2.7356 1.6830 0.0000 C.3 3 fragment3 0.0547 39 O11 -12.4813 2.6914 0.0000 O.3 3 fragment3 -0.3780 40 O12 -4.2587 2.8324 0.0000 O.3 3 fragment3 -0.3780 41 N1 -15.6629 0.1209 0.0000 N.3 3 fragment3 -0.0754 42 N2 -7.0764 0.1529 0.0000 N.3 3 fragment3 -0.0755 43 N3 1.5680 0.1529 0.0000 N.3 3 fragment3 -0.0755 44 C27 2.0667 4.4693 0.0000 C.3 3 fragment3 0.0746 45 C28 5.4532 3.8653 0.0000 C.3 3 fragment3 0.0914 46 O13 6.9932 3.8098 0.0000 O.3 3 fragment3 -0.3449 47 C29 4.5338 2.9431 0.0000 C.3 3 fragment3 0.0387 48 C30 5.1697 1.5241 0.0000 C.3 3 fragment3 0.0823 49 C31 7.2652 1.5241 0.0000 C.3 3 fragment3 0.0912 50 C32 7.8444 2.7626 0.0000 C.3 3 fragment3 0.1731 51 C33 5.3726 5.4032 0.0000 C.3 3 fragment3 0.0700 52 O14 6.8789 5.7234 0.0000 O.3 3 fragment3 -0.3935 53 C34 4.4532 1.4052 0.0000 C.3 3 fragment3 0.0547 54 O15 3.2944 3.1278 0.0000 O.3 3 fragment3 -0.3780 55 N4 7.4874 0.0796 0.0000 N.3 3 fragment3 -0.0738 56 C35 8.5179 -1.0648 0.0000 C.2 3 fragment3 0.0386 57 O16 7.4290 -2.1538 0.0000 O.2 3 fragment3 -0.2973 58 C36 9.7147 -2.0340 0.0000 C.3 3 fragment3 0.0095 59 C37 2.6570 -0.9361 0.0000 C.2 3 fragment3 0.0379 60 O17 1.5680 -2.0250 0.0000 O.2 3 fragment3 -0.2975 61 C38 3.6874 -2.0805 0.0000 C.3 3 fragment3 0.0095 62 C39 -5.9875 -0.9361 0.0000 C.2 3 fragment3 0.0379 63 O18 -6.8262 -2.2276 0.0000 O.2 3 fragment3 -0.2975 64 C40 -4.7907 -1.9052 0.0000 C.3 3 fragment3 0.0095 65 C41 -14.5740 -0.9681 0.0000 C.2 3 fragment3 0.0379 66 C42 -13.3772 -1.9372 0.0000 C.3 3 fragment3 0.0095 67 O19 -15.4127 -2.2596 0.0000 O.2 3 fragment3 -0.2975 68 O20 -17.4084 3.2531 0.0000 O.3 3 fragment3 -0.3714 69 C43 -19.1608 0.3950 0.0000 C.3 3 fragment3 0.0941 70 C44 -20.5985 0.9469 0.0000 C.3 3 fragment3 -0.0391 71 C45 -19.0802 -1.1429 0.0000 C.2 3 fragment3 -0.0576 72 O21 -17.7886 -1.9816 0.0000 O.2 3 fragment3 -0.4712 73 O22 -20.2770 -2.1120 0.0000 O.3 3 fragment3 -0.4712 74 O23 -0.2191 3.0081 0.0000 O.3 3 fragment3 -0.3737 75 C46 -2.2493 0.5390 0.0000 C.3 3 fragment3 0.0940 76 C47 -3.6870 1.4242 0.0000 C.3 3 fragment3 -0.0391 77 C48 -2.1687 -0.9989 0.0000 C.2 3 fragment3 -0.0576 78 O24 -0.8771 -1.8377 0.0000 O.2 3 fragment3 -0.4712 79 O25 -3.3655 -1.9681 0.0000 O.3 3 fragment3 -0.4712 80 O26 -19.5619 1.8909 0.0000 O.3 3 fragment3 -0.3874 81 O27 8.8749 3.9070 0.0000 O.3 3 fragment3 -0.3664 82 O28 -9.0762 2.9005 0.0000 O.3 3 fragment3 -0.3908 83 O29 5.4072 2.7087 0.0000 O.3 3 fragment3 -0.3907 84 H1 -8.0309 -8.0555 0.0000 H 1 fragment1 0.0148 85 H2 -7.9883 -9.1679 0.0000 H 1 fragment1 0.0148 86 H3 -10.3512 11.1703 0.0000 H 2 fragment2 0.0265 87 H4 -10.3512 12.2741 0.0000 H 2 fragment2 0.0265 88 H5 -14.3980 9.6276 0.0000 H 2 fragment2 0.2212 89 H6 -18.9908 5.0061 0.0000 H 3 fragment3 0.0656 90 H7 -18.6374 1.5423 0.0000 H 3 fragment3 0.0656 91 H8 -19.4514 2.9971 0.0000 H 3 fragment3 0.0649 92 H9 -14.4390 0.9045 0.0000 H 3 fragment3 0.0525 93 H10 -15.9955 4.8160 0.0000 H 3 fragment3 0.0645 94 H11 -19.0438 6.5895 0.0000 H 3 fragment3 0.0591 95 H12 -17.9592 7.3083 0.0000 H 3 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-0.9639 0.0000 H 3 fragment3 0.0571 116 H33 -10.7581 -0.9669 0.0000 H 3 fragment3 0.0571 117 H34 -7.7743 4.9914 0.0000 H 3 fragment3 0.0594 118 H35 -5.3086 5.7576 0.0000 H 3 fragment3 0.0594 119 H36 -1.4648 -0.0506 0.0000 H 3 fragment3 0.0571 120 H37 -3.6917 0.3491 0.0000 H 3 fragment3 0.0571 121 H38 -16.2023 -1.2872 0.0000 H 3 fragment3 0.1315 122 H39 -7.7722 -1.4899 0.0000 H 3 fragment3 0.1315 123 H40 0.3700 0.8548 0.0000 H 3 fragment3 0.1315 124 H41 0.6084 5.2626 0.0000 H 3 fragment3 0.0594 125 H42 2.4653 6.3867 0.0000 H 3 fragment3 0.0594 126 H43 4.4558 5.2182 0.0000 H 3 fragment3 0.0633 127 H44 6.0458 2.0458 0.0000 H 3 fragment3 0.0381 128 H45 3.5540 2.1581 0.0000 H 3 fragment3 0.0623 129 H46 8.8743 0.8583 0.0000 H 3 fragment3 0.0549 130 H47 8.2342 4.3679 0.0000 H 3 fragment3 0.0938 131 H48 4.7866 6.9856 0.0000 H 3 fragment3 0.0590 132 H49 5.9711 7.0214 0.0000 H 3 fragment3 0.0590 133 H50 7.4326 7.4005 0.0000 H 3 fragment3 0.2101 134 H51 5.1158 -0.0424 0.0000 H 3 fragment3 0.0571 135 H52 3.2327 0.1216 0.0000 H 3 fragment3 0.0571 136 H53 6.8312 -1.4806 0.0000 H 3 fragment3 0.1316 137 H54 9.6754 -3.6901 0.0000 H 3 fragment3 0.0324 138 H55 11.1155 -2.9218 0.0000 H 3 fragment3 0.0324 139 H56 11.1311 -1.2148 0.0000 H 3 fragment3 0.0324 140 H57 2.6574 -3.4306 0.0000 H 3 fragment3 0.0324 141 H58 3.8286 -3.8660 0.0000 H 3 fragment3 0.0324 142 H59 4.7946 -3.2783 0.0000 H 3 fragment3 0.0324 143 H60 -5.5774 -3.4528 0.0000 H 3 fragment3 0.0324 144 H61 -3.3421 -3.1512 0.0000 H 3 fragment3 0.0324 145 H62 -3.8218 -1.0839 0.0000 H 3 fragment3 0.0324 146 H63 -13.8736 -3.5297 0.0000 H 3 fragment3 0.0324 147 H64 -12.3788 -3.2666 0.0000 H 3 fragment3 0.0324 148 H65 -12.0809 -1.3035 0.0000 H 3 fragment3 0.0324 149 H66 -20.5405 1.7847 0.0000 H 3 fragment3 0.0585 150 H67 -20.7271 2.7925 0.0000 H 3 fragment3 0.0253 151 H68 -22.2926 0.4388 0.0000 H 3 fragment3 0.0253 152 H69 -21.3353 -0.5872 0.0000 H 3 fragment3 0.0253 153 H70 -2.9394 2.4406 0.0000 H 3 fragment3 0.0585 154 H71 -3.3047 3.2573 0.0000 H 3 fragment3 0.0253 155 H72 -4.8879 1.9915 0.0000 H 3 fragment3 0.0253 156 H73 -4.7987 0.5056 0.0000 H 3 fragment3 0.0253 157 H74 -21.5859 1.7148 0.0000 H 3 fragment3 0.2106 158 H75 10.4881 3.2595 0.0000 H 3 fragment3 0.2133 159 H76 -10.6457 3.8133 0.0000 H 3 fragment3 0.2105 160 H77 6.9910 2.5972 0.0000 H 3 fragment3 0.2105 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 5 6 1 5 6 7 1 6 6 8 2 7 1 9 1 8 5 10 1 9 11 12 1 10 11 13 1 11 13 14 1 12 14 15 1 13 15 16 1 14 12 16 1 15 11 17 1 16 17 18 1 17 19 20 1 18 19 21 1 19 21 22 1 20 22 23 1 21 23 24 1 22 20 24 1 23 19 25 1 24 25 26 1 25 27 28 1 26 27 29 1 27 29 30 1 28 30 31 1 29 31 32 1 30 28 32 1 31 27 33 1 32 33 34 1 33 16 35 1 34 21 36 1 35 24 37 1 36 29 38 1 37 35 39 1 38 39 36 1 39 37 40 1 40 40 38 1 41 15 41 1 42 23 42 1 43 31 43 1 44 32 44 1 45 45 46 1 46 45 47 1 47 47 48 1 48 48 49 1 49 49 50 1 50 46 50 1 51 45 51 1 52 51 52 1 53 47 53 1 54 53 54 1 55 54 44 1 56 55 49 1 57 55 56 1 58 56 57 2 59 56 58 1 60 43 59 1 61 59 60 2 62 59 61 1 63 42 62 1 64 62 63 2 65 62 64 1 66 41 65 1 67 65 66 1 68 65 67 2 69 14 68 1 70 68 69 1 71 69 70 1 72 69 71 1 73 71 72 2 74 71 73 1 75 74 75 1 76 75 76 1 77 75 77 1 78 77 78 2 79 77 79 1 80 74 30 1 81 13 80 1 82 50 81 1 83 22 82 1 84 48 83 1 85 1 84 1 86 1 85 1 87 5 86 1 88 5 87 1 89 7 88 1 90 11 89 1 91 13 90 1 92 14 91 1 93 15 92 1 94 16 93 1 95 17 94 1 96 17 95 1 97 18 96 1 98 19 97 1 99 21 98 1 100 22 99 1 101 23 100 1 102 24 101 1 103 25 102 1 104 25 103 1 105 26 104 1 106 27 105 1 107 29 106 1 108 30 107 1 109 31 108 1 110 32 109 1 111 33 110 1 112 33 111 1 113 34 112 1 114 35 113 1 115 35 114 1 116 36 115 1 117 36 116 1 118 37 117 1 119 37 118 1 120 38 119 1 121 38 120 1 122 41 121 1 123 42 122 1 124 43 123 1 125 44 124 1 126 44 125 1 127 45 126 1 128 47 127 1 129 48 128 1 130 49 129 1 131 50 130 1 132 51 131 1 133 51 132 1 134 52 133 1 135 53 134 1 136 53 135 1 137 55 136 1 138 58 137 1 139 58 138 1 140 58 139 1 141 61 140 1 142 61 141 1 143 61 142 1 144 64 143 1 145 64 144 1 146 64 145 1 147 66 146 1 148 66 147 1 149 66 148 1 150 69 149 1 151 70 150 1 152 70 151 1 153 70 152 1 154 75 153 1 155 76 154 1 156 76 155 1 157 76 156 1 158 80 157 1 159 81 158 1 160 82 159 1 161 83 160 1 @SUBSTRUCTURE 1 fragment1 1 2 fragment2 5 3 fragment3 11