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-0.6425 C.3 1 UNK 0.0000 22 C22 2.9807 1.4069 0.4997 C.3 1 UNK 0.0000 23 C23 0.8626 0.4072 -0.6214 C.3 1 UNK 0.0000 24 C24 0.2114 1.7568 -1.0226 C.3 1 UNK 0.0000 25 C25 0.7011 2.2509 -2.3872 C.3 1 UNK 0.0000 26 C26 2.2302 2.3957 -2.3892 C.3 1 UNK 0.0000 27 C27 2.8164 3.1000 -3.6504 C.3 1 UNK 0.0000 28 C28 2.1821 4.3900 -4.2327 C.3 1 UNK 0.0000 29 C29 3.3232 4.9890 -5.0882 C.3 1 UNK 0.0000 30 C30 4.5507 4.0694 -4.9059 C.3 1 UNK 0.0000 31 C31 4.3431 3.3804 -3.5409 C.3 1 UNK 0.0000 32 C32 5.0118 1.9849 -3.3941 C.3 1 UNK 0.0000 33 C33 4.4964 1.2450 -2.1301 C.3 1 UNK 0.0000 34 C34 2.9428 1.0228 -2.0763 C.3 1 UNK 0.0000 35 C35 2.6408 -0.0198 -3.2063 C.3 1 UNK 0.0000 36 C36 4.8709 4.3576 -2.4378 C.2 1 UNK 0.0000 37 S37 4.0397 5.3390 -1.3806 S.2 1 UNK 0.0000 38 O38 6.2110 4.3825 -2.4715 O.3 1 UNK 0.0000 39 C39 0.9023 4.2369 -5.0591 C.2 1 UNK 0.0000 40 C40 0.5440 3.0484 -5.6021 C.2 1 UNK 0.0000 41 C41 0.1205 5.5492 -5.1791 C.3 1 UNK 0.0000 42 C42 0.1990 -2.6347 1.9326 C.3 1 UNK 0.0000 43 C43 0.2990 -4.1020 1.4474 C.3 1 UNK 0.0000 44 C44 0.9261 -2.5626 3.2950 C.3 1 UNK 0.0000 45 H45 -1.3525 -1.4221 2.8341 H 1 UNK 0.0000 46 H46 0.6649 -2.2189 -0.1092 H 1 UNK 0.0000 47 H47 0.6126 -0.2635 -1.4384 H 1 UNK 0.0000 48 H48 2.4228 3.0682 -1.5661 H 1 UNK 0.0000 49 H49 2.7154 2.3851 -4.4611 H 1 UNK 0.0000 50 H50 1.9505 5.0633 -3.4077 H 1 UNK 0.0000 51 H51 -8.3029 -8.8565 4.7735 H 1 UNK 0.0000 52 H52 -6.9223 -8.4546 5.7881 H 1 UNK 0.0000 53 H53 -8.1909 -7.2457 5.4724 H 1 UNK 0.0000 54 H54 -6.1409 -6.2701 6.1516 H 1 UNK 0.0000 55 H55 -4.5219 -4.4396 6.1935 H 1 UNK 0.0000 56 H56 -3.9552 -4.7977 1.9347 H 1 UNK 0.0000 57 H57 -5.6009 -6.6573 1.8802 H 1 UNK 0.0000 58 H58 -4.8929 -2.1741 2.5119 H 1 UNK 0.0000 59 H59 -1.8733 -2.6449 0.1079 H 1 UNK 0.0000 60 H60 -3.0317 -1.6771 0.9564 H 1 UNK 0.0000 61 H61 -1.4658 -0.6185 -0.8367 H 1 UNK 0.0000 62 H62 -1.9328 0.3065 0.5419 H 1 UNK 0.0000 63 H63 0.3403 1.6394 1.6734 H 1 UNK 0.0000 64 H64 -0.7044 0.5386 2.4799 H 1 UNK 0.0000 65 H65 1.0144 0.3052 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21 34 1 47 21 22 1 48 21 23 1 49 22 70 1 50 22 71 1 51 22 72 1 52 23 47 1 53 23 24 1 54 24 25 1 55 24 73 1 56 24 74 1 57 25 26 1 58 25 75 1 59 25 76 1 60 26 48 1 61 26 34 1 62 26 27 1 63 27 49 1 64 27 31 1 65 27 28 1 66 28 50 1 67 28 29 1 68 28 39 1 69 29 30 1 70 29 77 1 71 29 78 1 72 30 31 1 73 30 79 1 74 30 80 1 75 31 32 1 76 31 36 1 77 32 33 1 78 32 81 1 79 32 82 1 80 33 34 1 81 33 83 1 82 33 84 1 83 34 35 1 84 35 85 1 85 35 86 1 86 35 87 1 87 36 37 2 88 36 38 1 89 38 88 1 90 39 40 2 91 39 41 1 92 40 89 1 93 40 90 1 94 41 91 1 95 41 92 1 96 41 93 1 97 42 43 1 98 42 44 1 99 43 94 1 100 43 95 1 101 43 96 1 102 44 97 1 103 44 98 1 104 44 99 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT