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-0.2544 20 O18 -3.7074 4.2758 -6.5154 O.3 1 noname -0.3909 21 O19 -4.3679 1.0488 -12.3135 O.2 1 noname -0.2841 22 O20 3.0627 -0.8828 -1.4252 O.3 1 noname -0.3816 23 O21 -1.3100 3.3867 -5.2341 O.2 1 noname -0.2952 24 O22 -0.1421 1.4036 -3.0269 O.2 1 noname -0.2879 25 O23 1.3411 4.8171 -1.1052 O.3 1 noname -0.3911 26 O24 -0.4457 -1.1238 -16.9563 O.2 1 noname -0.2979 27 O25 -5.8139 -1.5972 -19.5453 O.2 1 noname -0.2921 28 O26 -0.6308 5.1637 6.3036 O.2 1 noname -0.2843 29 N1 -5.3162 0.4235 -10.3729 N.3 1 noname -0.0579 30 N2 -8.6385 2.0155 -12.1318 N.3 1 noname -0.0412 31 N3 -5.7810 2.5865 -7.4566 N.3 1 noname -0.0699 32 N4 5.0254 0.4513 -8.6581 N.3 1 noname -0.3232 33 N5 -7.5056 3.0394 -13.7041 N.2 1 noname -0.2393 34 N6 -6.0241 -3.4483 -7.6391 N.3 1 noname -0.0480 35 N7 1.8412 2.4072 -2.6263 N.3 1 noname -0.0532 36 N8 -1.6220 3.5461 -2.9903 N.3 1 noname -0.0697 37 N9 -3.7951 -1.4278 -13.1493 N.2 1 noname -0.2145 38 N10 -3.7118 -3.7516 -12.9539 N.2 1 noname -0.2168 39 N11 1.5593 1.5042 0.6909 N.2 1 noname -0.1840 40 N12 -3.9013 -2.2388 -16.0510 N.3 1 noname -0.3048 41 N13 -4.5915 -4.8864 -11.2363 N.3 1 noname -0.1155 42 N14 1.2994 3.6291 3.7149 N.2 1 noname -0.1760 43 N15 -0.3710 -3.3627 -16.8349 N.3 1 noname -0.0904 44 N16 -7.3172 -2.8553 -17.4587 N.3 1 noname -0.3193 45 N17 -4.1114 -2.7483 -18.6455 N.3 1 noname -0.0850 46 N18 1.6357 4.8790 6.2098 N.3 1 noname -0.0676 47 N19 3.8417 3.9163 10.4231 N.3 1 noname -0.3166 48 N20 6.4834 3.4813 16.0016 N.3 1 noname -0.3304 49 C1 -10.0741 2.6239 -8.9521 C.3 1 noname 0.1401 50 C2 -11.3577 3.3927 -8.5466 C.3 1 noname 0.1138 51 C3 -11.0929 4.4650 -7.4014 C.3 1 noname 0.1112 52 C4 -9.0025 3.6504 -9.4524 C.3 1 noname 0.1876 53 C5 -9.0483 0.6638 -7.7588 C.3 1 noname 0.1871 54 C6 -9.6450 -0.4502 -8.6972 C.3 1 noname 0.1343 55 C7 -9.6045 5.0263 -7.5097 C.3 1 noname 0.1124 56 C8 -9.3354 -1.8397 -8.1051 C.3 1 noname 0.1279 57 C9 -9.9558 -1.9396 -6.6753 C.3 1 noname 0.1122 58 C10 -9.9810 -0.5774 -5.9002 C.3 1 noname 0.1124 59 C11 -9.4500 6.4935 -7.0714 C.3 1 noname 0.0722 60 C12 -7.1110 2.1170 -10.1794 C.3 1 noname 0.1243 61 C13 -9.7714 -0.7035 -4.3808 C.3 1 noname 0.0722 62 C14 -5.6458 1.6967 -9.7819 C.3 1 noname 0.1200 63 C15 -7.4397 2.3141 -11.6057 C.2 1 noname -0.0532 64 C16 -5.4814 1.5443 -8.2926 C.2 1 noname 0.0490 65 C17 4.7819 0.3605 -7.2053 C.3 1 noname 0.0596 66 C18 4.8036 1.8052 -6.6177 C.3 1 noname 0.1025 67 C19 -7.3725 -3.3335 -7.7125 C.2 1 noname 0.0449 68 C20 4.2123 1.8323 -5.1880 C.3 1 noname 0.1324 69 C21 3.5031 -0.4464 -6.7583 C.3 1 noname 0.0758 70 C22 2.7656 1.2353 -5.1378 C.3 1 noname 0.1882 71 C23 -6.7231 2.9391 -12.6147 C.2 1 noname 0.0210 72 C24 -5.5183 2.6666 -6.0511 C.3 1 noname 0.0377 73 C25 2.8752 -1.3652 -7.8241 C.3 1 noname -0.0369 74 C26 -4.7152 0.1084 -11.5596 C.2 1 noname 0.0452 75 C27 -8.6889 2.4880 -13.3799 C.2 1 noname -0.0499 76 C28 -4.0077 3.0234 -5.8938 C.3 1 noname 0.0778 77 C29 2.6153 1.2008 -2.6613 C.3 1 noname 0.1501 78 C30 -6.4952 3.7052 -5.4555 C.3 1 noname -0.0468 79 C31 -3.5059 3.0444 -4.4277 C.3 1 noname 0.0488 80 C32 2.2793 0.3080 -1.4253 C.3 1 noname 0.1455 81 C33 -4.4720 -1.2426 -11.9858 C.2 1 noname 0.0503 82 C34 -0.2307 3.7686 -2.6972 C.3 1 noname 0.1135 83 C35 -2.0829 3.3435 -4.2466 C.2 1 noname 0.0423 84 C36 0.4891 2.4621 -2.7709 C.2 1 noname 0.0557 85 C37 -4.9249 -2.4391 -11.3711 C.2 1 noname 0.0342 86 C38 2.5056 1.0551 -0.1679 C.2 1 noname 0.0956 87 C39 -0.0393 4.5995 -1.3900 C.3 1 noname 0.0755 88 C40 -3.4658 -2.6459 -13.6797 C.2 1 noname 0.0627 89 C41 -4.3998 -3.6872 -11.8054 C.2 1 noname 0.0453 90 C42 -6.0568 -2.4626 -10.4640 C.3 1 noname 0.0278 91 C43 -2.9400 -2.8231 -15.0583 C.3 1 noname 0.0759 92 C44 -0.7108 4.0255 -0.1408 C.3 1 noname -0.0369 93 C45 1.9736 2.2701 1.7438 C.2 1 noname 0.0699 94 C46 -1.5726 -2.0997 -15.0598 C.3 1 noname 0.0436 95 C47 3.3567 2.5063 1.7978 C.2 1 noname 0.0862 96 C48 -5.2049 -2.9258 -16.2327 C.3 1 noname 0.0196 97 C49 1.0541 2.7886 2.6791 C.2 1 noname 0.1053 98 C50 -0.7550 -2.1733 -16.3518 C.2 1 noname 0.0334 99 C51 -6.0335 -2.1788 -17.2798 C.3 1 noname 0.0913 100 C52 -5.3119 -2.1608 -18.5489 C.2 1 noname 0.0416 101 C53 0.2339 4.0456 4.4682 C.2 1 noname 0.0824 102 C54 -1.0159 3.6179 3.9989 C.2 1 noname 0.0913 103 C55 0.3854 4.7542 5.6852 C.2 1 noname 0.0470 104 C56 2.0171 5.4229 7.4658 C.3 1 noname 0.0043 105 C57 2.7401 4.3530 8.2864 C.3 1 noname -0.0275 106 C58 3.1509 4.9386 9.6389 C.3 1 noname -0.0036 107 C59 4.2342 4.4759 11.7154 C.3 1 noname -0.0048 108 C60 4.9572 3.4060 12.5361 C.3 1 noname -0.0395 109 C61 5.3680 3.9916 13.8886 C.3 1 noname -0.0397 110 C62 6.0909 2.9217 14.7093 C.3 1 noname -0.0076 111 H1 -10.3375 1.9436 -9.7650 H 1 noname 0.0686 112 H2 -11.7612 3.9079 -9.4244 H 1 noname 0.0658 113 H3 -11.1115 3.9126 -6.4585 H 1 noname 0.0657 114 H4 -9.2308 3.8903 -10.4887 H 1 noname 0.0952 115 H5 -8.0078 0.8207 -7.9669 H 1 noname 0.0951 116 H6 -10.7309 -0.3351 -8.7374 H 1 noname 0.0683 117 H7 -8.9465 4.4458 -6.8566 H 1 noname 0.0657 118 H8 -9.7724 -2.5779 -8.7841 H 1 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0.0952 139 H29 -9.3695 1.5796 -11.6600 H 1 noname 0.1535 140 H30 -5.7701 3.2905 -12.5332 H 1 noname 0.0857 141 H31 -6.1491 3.3823 -7.8654 H 1 noname 0.1314 142 H32 -5.7357 1.7144 -5.5537 H 1 noname 0.0493 143 H33 3.6348 -2.0442 -8.2115 H 1 noname 0.0257 144 H34 2.0667 -1.9423 -7.3755 H 1 noname 0.0257 145 H35 2.4800 -0.7589 -8.6391 H 1 noname 0.0257 146 H36 -9.5171 2.4530 -13.9763 H 1 noname 0.1013 147 H37 5.0154 -0.4863 -9.0644 H 1 noname 0.1188 148 H38 4.2937 1.0182 -9.0913 H 1 noname 0.1188 149 H39 -3.4201 2.2642 -6.4218 H 1 noname 0.0621 150 H40 3.6629 1.4880 -2.5520 H 1 noname 0.0814 151 H41 -5.4304 -2.7244 -7.9268 H 1 noname 0.1295 152 H42 -5.6375 -4.2679 -7.2929 H 1 noname 0.1295 153 H43 4.1048 3.6105 -7.0493 H 1 noname 0.2106 154 H44 5.1470 3.4955 -4.6498 H 1 noname 0.2108 155 H45 -6.3231 3.7925 -4.3828 H 1 noname 0.0247 156 H46 -7.5211 3.3831 -5.6339 H 1 noname 0.0247 157 H47 -6.3305 4.6727 -5.9299 H 1 noname 0.0247 158 H48 -4.1021 3.7505 -3.8498 H 1 noname 0.0388 159 H49 -3.7133 2.0914 -3.9410 H 1 noname 0.0388 160 H50 1.2321 0.0004 -1.4550 H 1 noname 0.0720 161 H51 2.3245 3.2327 -2.4728 H 1 noname 0.1338 162 H52 0.1925 4.4048 -3.4867 H 1 noname 0.0593 163 H53 -3.9199 4.2255 -7.4708 H 1 noname 0.2105 164 H54 -2.2454 3.4577 -2.2489 H 1 noname 0.1319 165 H55 -0.4859 5.5825 -1.5477 H 1 noname 0.0619 166 H56 2.8795 -1.3944 -2.2407 H 1 noname 0.2112 167 H57 -6.9465 -2.1072 -10.9839 H 1 noname 0.0281 168 H58 -6.2223 -3.4821 -10.1159 H 1 noname 0.0281 169 H59 -5.8520 -1.8160 -9.6107 H 1 noname 0.0281 170 H60 -2.7620 -3.8944 -15.2672 H 1 noname 0.0554 171 H61 -1.7680 3.8535 -0.3432 H 1 noname 0.0257 172 H62 -0.6088 4.7314 0.6834 H 1 noname 0.0257 173 H63 -0.2341 3.0826 0.1272 H 1 noname 0.0257 174 H64 1.7545 5.3067 -1.8467 H 1 noname 0.2105 175 H65 -1.7132 -1.0563 -14.7778 H 1 noname 0.0382 176 H66 -1.0021 -2.6317 -14.2985 H 1 noname 0.0382 177 H67 3.8726 3.0651 2.4799 H 1 noname 0.0764 178 H68 -4.0629 -1.2542 -15.8298 H 1 noname 0.1230 179 H69 -4.1830 -5.5739 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noname 0.0427 200 H90 4.9004 5.3240 11.5569 H 1 noname 0.0427 201 H91 4.2910 2.5579 12.6947 H 1 noname 0.0280 202 H92 5.8457 3.0746 11.9987 H 1 noname 0.0280 203 H93 4.4794 4.3230 14.4260 H 1 noname 0.0280 204 H94 6.0341 4.8397 13.7300 H 1 noname 0.0280 205 H95 5.4248 2.0736 14.8678 H 1 noname 0.0425 206 H96 6.9794 2.5903 14.1719 H 1 noname 0.0425 207 H97 6.9663 2.7667 16.5498 H 1 noname 0.1184 208 H98 5.6503 3.7921 16.5055 H 1 noname 0.1184 @BOND 1 1 86 1 2 1 95 1 3 2 97 1 4 2 102 1 5 49 3 1 6 53 3 1 7 4 52 1 8 4 55 1 9 5 53 1 10 5 58 1 11 52 6 1 12 60 6 1 13 50 7 1 14 7 126 1 15 51 8 1 16 8 127 1 17 56 9 1 18 9 67 1 19 54 10 1 20 10 129 1 21 57 11 1 22 11 130 1 23 12 59 1 24 12 131 1 25 13 61 1 26 13 135 1 27 14 69 1 28 14 70 1 29 70 15 1 30 15 77 1 31 66 16 1 32 16 153 1 33 68 17 1 34 17 154 1 35 18 64 2 36 19 67 2 37 76 20 1 38 20 163 1 39 21 74 2 40 22 80 1 41 22 166 1 42 23 83 2 43 24 84 2 44 87 25 1 45 25 174 1 46 26 98 2 47 27 100 2 48 28 103 2 49 62 29 1 50 29 74 1 51 29 136 1 52 30 63 1 53 30 75 1 54 30 139 1 55 31 64 1 56 72 31 1 57 31 141 1 58 65 32 1 59 32 147 1 60 32 148 1 61 33 71 1 62 33 75 2 63 34 67 1 64 34 151 1 65 34 152 1 66 35 77 1 67 35 84 1 68 35 161 1 69 82 36 1 70 36 83 1 71 36 164 1 72 37 81 1 73 37 88 2 74 38 88 1 75 38 89 2 76 39 86 2 77 39 93 1 78 91 40 1 79 40 96 1 80 40 178 1 81 41 89 1 82 41 179 1 83 41 180 1 84 42 97 2 85 42 101 1 86 43 98 1 87 43 184 1 88 43 185 1 89 99 44 1 90 44 186 1 91 44 187 1 92 45 100 1 93 45 189 1 94 45 190 1 95 46 103 1 96 46 104 1 97 46 191 1 98 47 106 1 99 47 107 1 100 47 198 1 101 48 110 1 102 48 207 1 103 48 208 1 104 49 50 1 105 49 52 1 106 49 111 1 107 50 51 1 108 50 112 1 109 51 55 1 110 51 113 1 111 52 114 1 112 53 54 1 113 53 115 1 114 54 56 1 115 54 116 1 116 55 59 1 117 55 117 1 118 56 57 1 119 56 118 1 120 57 58 1 121 57 119 1 122 58 61 1 123 58 120 1 124 59 121 1 125 59 122 1 126 60 62 1 127 60 63 1 128 60 123 1 129 61 124 1 130 61 125 1 131 62 64 1 132 62 128 1 133 63 71 2 134 65 66 1 135 65 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204 1 213 110 205 1 214 110 206 1 @SUBSTRUCTURE 1 noname 1