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1 noname -0.3911 20 O18 -1.3354 -1.4736 -8.7070 O.2 1 noname -0.2899 21 O19 -0.8415 -4.5643 -16.4475 O.2 1 noname -0.2979 22 O20 -4.3842 -3.4155 -20.4990 O.2 1 noname -0.2921 23 O21 6.3757 3.9881 -13.4140 O.2 1 noname -0.2843 24 N1 -6.9311 0.6044 -13.3756 N.3 1 noname -0.0579 25 N2 -8.4907 4.7004 -12.5529 N.3 1 noname -0.0412 26 N3 -6.8575 0.1385 -9.8776 N.3 1 noname -0.0699 27 N4 -8.3194 4.7464 -14.7279 N.2 1 noname -0.2393 28 N5 -1.3508 1.2415 -15.6421 N.3 1 noname -0.0480 29 N6 -3.1427 -3.3544 -8.2274 N.3 1 noname -0.0687 30 N7 -5.0165 -1.3879 -15.6243 N.2 1 noname -0.2145 31 N8 -5.9982 -2.1318 -17.5567 N.2 1 noname -0.2168 32 N9 -2.6704 -1.7128 -17.6083 N.3 1 noname -0.3048 33 N10 -8.1430 -1.6692 -18.1919 N.3 1 noname -0.1155 34 N11 0.4133 -2.5894 -7.7186 N.3 1 noname -0.0736 35 N12 -2.0593 -5.1297 -18.2393 N.3 1 noname -0.0904 36 N13 -3.6955 -0.1647 -20.9439 N.3 1 noname -0.3193 37 N14 4.4684 -0.6171 -8.5218 N.2 1 noname -0.2482 38 N15 -5.7106 -1.7087 -20.0669 N.3 1 noname -0.0850 39 N16 5.5208 2.2886 -10.3851 N.2 1 noname -0.1790 40 N17 5.6486 4.9063 -11.4506 N.3 1 noname -0.0677 41 N18 9.1518 9.5300 -9.7304 N.2 1 noname -0.2644 42 N19 10.5085 11.1812 -9.0632 N.3 1 noname -0.1342 43 N20 10.2124 9.3420 -7.7678 N.3 1 noname -0.1342 44 C1 -5.4998 4.5280 -10.5635 C.3 1 noname 0.1401 45 C2 -5.4316 5.8269 -9.7037 C.3 1 noname 0.1138 46 C3 -6.8057 6.2625 -9.1313 C.3 1 noname 0.1112 47 C4 -6.5040 3.4650 -9.9654 C.3 1 noname 0.1876 48 C5 -4.7038 4.7081 -12.9499 C.3 1 noname 0.1871 49 C6 -7.5518 5.0691 -8.4299 C.3 1 noname 0.1124 50 C7 -4.3415 3.2259 -13.2320 C.3 1 noname 0.1343 51 C8 -2.9825 2.9510 -13.9862 C.3 1 noname 0.1279 52 C9 -1.8040 3.9823 -13.7960 C.3 1 noname 0.1122 53 C10 -2.4371 5.4219 -13.6790 C.3 1 noname 0.1124 54 C11 -7.6926 5.1677 -6.8981 C.3 1 noname 0.0722 55 C12 -7.9057 2.3846 -11.8745 C.3 1 noname 0.1243 56 C13 -2.8019 6.0406 -15.0543 C.3 1 noname 0.0722 57 C14 -6.9401 1.1443 -12.0447 C.3 1 noname 0.1200 58 C15 -8.0929 3.4650 -12.8968 C.2 1 noname 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-2.5205 -8.1897 C.2 1 noname 0.0474 79 C36 -3.0444 -3.8069 -16.3003 C.3 1 noname 0.0436 80 C37 0.0502 -5.3741 -9.2298 C.3 1 noname -0.0369 81 C38 -3.0677 -0.7869 -18.7029 C.3 1 noname 0.0196 82 C39 1.3639 -1.5325 -7.7897 C.3 1 noname 0.0088 83 C40 -1.9565 -4.5476 -17.0081 C.2 1 noname 0.0334 84 C41 -3.3469 -1.3365 -20.1281 C.3 1 noname 0.0913 85 C42 2.7904 -1.9344 -7.3835 C.3 1 noname 0.0084 86 C43 3.6449 -0.7915 -7.5555 C.2 1 noname 0.0253 87 C44 -4.4852 -2.2207 -20.2450 C.2 1 noname 0.0416 88 C45 5.3029 0.5230 -8.5462 C.3 1 noname 0.1119 89 C46 4.8485 1.6359 -7.5563 C.3 1 noname 0.0283 90 C47 5.5521 1.0145 -9.9174 C.2 1 noname 0.0958 91 C48 5.8614 2.5285 -11.6886 C.2 1 noname 0.0814 92 C49 6.2105 1.3674 -12.3932 C.2 1 noname 0.0944 93 C50 5.9446 3.8334 -12.2425 C.2 1 noname 0.0467 94 C51 6.0957 6.2403 -11.6526 C.3 1 noname 0.0031 95 C52 7.0090 6.5974 -10.4682 C.3 1 noname -0.0384 96 C53 7.6605 7.9605 -10.7034 C.3 1 noname -0.0322 97 C54 8.5660 8.3041 -9.5189 C.3 1 noname 0.0419 98 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7.9267 -11.6168 H 1 noname 0.0286 179 H81 7.9722 8.3380 -8.6055 H 1 noname 0.0515 180 H82 9.3404 7.5434 -9.4209 H 1 noname 0.0515 181 H83 11.0825 11.3990 -8.3123 H 1 noname 0.1267 182 H84 9.8193 11.8582 -9.1505 H 1 noname 0.1267 183 H85 10.8327 9.8472 -7.2193 H 1 noname 0.1267 184 H86 9.3905 9.1945 -7.2742 H 1 noname 0.1267 @BOND 1 1 86 1 2 1 89 1 3 2 90 1 4 2 92 1 5 44 3 1 6 48 3 1 7 4 47 1 8 4 49 1 9 5 48 1 10 5 53 1 11 47 6 1 12 55 6 1 13 45 7 1 14 7 114 1 15 46 8 1 16 8 115 1 17 51 9 1 18 9 60 1 19 50 10 1 20 10 117 1 21 52 11 1 22 11 118 1 23 12 54 1 24 12 119 1 25 13 56 1 26 13 121 1 27 14 59 2 28 15 60 2 29 63 16 1 30 16 137 1 31 17 64 2 32 18 70 2 33 75 19 1 34 19 156 1 35 20 78 2 36 21 83 2 37 22 87 2 38 23 93 2 39 57 24 1 40 24 64 1 41 24 120 1 42 25 58 1 43 25 65 1 44 25 122 1 45 26 59 1 46 62 26 1 47 26 125 1 48 27 61 1 49 27 65 2 50 28 60 1 51 28 132 1 52 28 133 1 53 29 70 1 54 72 29 1 55 29 138 1 56 30 68 1 57 30 73 2 58 31 73 1 59 31 74 2 60 77 32 1 61 32 81 1 62 32 150 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