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noname -0.3874 20 O20 -10.4722 7.0000 -5.5016 O.3 1 noname -0.3934 21 O21 -10.1905 0.9697 -10.2020 O.3 1 noname -0.3934 22 N1 6.5191 4.5522 1.7405 N.3 1 noname -0.2965 23 C1 3.3778 5.3839 1.2703 C.3 1 noname -0.0247 24 C2 4.7588 6.1104 1.4041 C.3 1 noname -0.0159 25 C3 3.5690 4.8867 -0.2082 C.3 1 noname -0.0307 26 C4 5.7726 5.1923 0.6540 C.3 1 noname 0.0139 27 C5 2.2073 4.3697 -0.7959 C.3 1 noname -0.0308 28 C6 4.9543 4.1905 -0.2200 C.3 1 noname -0.0335 29 C7 5.3135 6.3912 2.8356 C.3 1 noname -0.0237 30 C8 1.2576 5.6483 -0.8879 C.3 1 noname -0.0288 31 C9 2.1894 6.3835 1.4532 C.3 1 noname -0.0469 32 C10 6.5743 5.4711 2.9212 C.3 1 noname 0.0128 33 C11 0.9311 6.0902 0.5933 C.3 1 noname -0.0488 34 C12 0.0879 5.6005 -1.9689 C.3 1 noname -0.0083 35 C13 3.1002 4.2198 2.2928 C.3 1 noname -0.0590 36 C14 2.4546 3.6459 -2.1274 C.3 1 noname -0.0313 37 C15 6.6748 4.5800 4.2017 C.3 1 noname -0.0369 38 C16 7.8131 3.8712 1.4200 C.3 1 noname 0.0014 39 C17 5.5724 7.8955 3.1181 C.3 1 noname -0.0607 40 C18 0.3387 4.5130 -2.9884 C.2 1 noname -0.0720 41 C19 8.5216 3.3786 2.7157 C.3 1 noname -0.0313 42 C20 -0.0926 7.0336 -2.6472 C.3 1 noname -0.0413 43 C21 7.6885 3.4032 4.0387 C.3 1 noname -0.0480 44 C22 1.3592 3.6284 -3.0238 C.2 1 noname -0.0777 45 C23 -1.3225 5.3999 -1.3200 C.3 1 noname -0.0556 46 C24 -0.4620 4.5252 -4.1732 C.3 1 noname -0.0048 47 C25 0.1804 7.1198 -4.1807 C.3 1 noname -0.0254 48 C26 -0.1243 5.8009 -4.9842 C.3 1 noname 0.0646 49 C27 9.8263 4.1631 2.9047 C.3 1 noname -0.0613 50 C28 -1.3074 5.2101 -7.0373 C.3 1 noname 0.1867 51 C29 -1.7131 3.6663 -6.8925 C.3 1 noname 0.1334 52 C30 -2.7788 3.4331 -7.9965 C.3 1 noname 0.1138 53 C31 -3.7828 5.5889 -7.3435 C.3 1 noname 0.1128 54 C32 -4.0811 4.0254 -7.3777 C.3 1 noname 0.1179 55 C33 -4.3885 6.4072 -6.1724 C.3 1 noname 0.0722 56 C34 -5.5356 2.5117 -5.7205 C.3 1 noname 0.1873 57 C35 -6.5815 2.0367 -6.7788 C.3 1 noname 0.1405 58 C36 -6.9650 0.5255 -6.5917 C.3 1 noname 0.1206 59 C37 -4.6439 0.1584 -5.4033 C.3 1 noname 0.1124 60 C38 -5.6821 -0.3715 -6.4309 C.3 1 noname 0.1116 61 C39 -3.2069 -0.1571 -5.8278 C.3 1 noname 0.0722 62 C40 -7.7259 4.2920 -7.0452 C.3 1 noname 0.1870 63 C41 -8.2167 -1.2196 -7.8421 C.3 1 noname 0.1869 64 C42 -7.2663 4.5451 -8.5150 C.3 1 noname 0.1334 65 C43 -9.0468 -1.6867 -6.5995 C.3 1 noname 0.1334 66 C44 -8.4142 4.8976 -9.4526 C.3 1 noname 0.1134 67 C45 -9.1608 6.2775 -7.3980 C.3 1 noname 0.1124 68 C46 -9.0583 6.2289 -8.9768 C.3 1 noname 0.1112 69 C47 -10.0768 -2.7352 -7.0101 C.3 1 noname 0.1134 70 C48 -10.3432 -1.2059 -9.1267 C.3 1 noname 0.1124 71 C49 -11.0476 -2.1791 -8.0934 C.3 1 noname 0.1112 72 C50 -10.4892 6.8854 -6.9169 C.3 1 noname 0.0722 73 C51 -10.7381 0.2989 -9.0766 C.3 1 noname 0.0722 74 H1 4.6993 7.0414 0.8132 H 1 noname 0.0327 75 H2 3.8221 5.7208 -0.8832 H 1 noname 0.0312 76 H3 6.4264 5.7979 0.0152 H 1 noname 0.0470 77 H4 1.7605 3.6009 -0.1551 H 1 noname 0.0312 78 H5 4.8838 3.2325 0.2950 H 1 noname 0.0286 79 H6 5.3643 4.0330 -1.2176 H 1 noname 0.0286 80 H7 4.5612 6.1287 3.5802 H 1 noname 0.0319 81 H8 1.8900 6.4732 -1.2333 H 1 noname 0.0314 82 H9 1.9085 6.4254 2.5056 H 1 noname 0.0272 83 H10 2.5617 7.3485 1.1094 H 1 noname 0.0272 84 H11 7.4810 6.0953 2.8699 H 1 noname 0.0470 85 H12 0.2891 6.9709 0.5765 H 1 noname 0.0270 86 H13 0.3678 5.2709 1.0398 H 1 noname 0.0270 87 H14 2.1149 3.7949 2.1010 H 1 noname 0.0236 88 H15 3.1349 4.6127 3.3090 H 1 noname 0.0236 89 H16 3.8586 3.4455 2.1766 H 1 noname 0.0236 90 H17 2.7795 2.6242 -1.9307 H 1 noname 0.0313 91 H18 3.2753 4.1163 -2.6690 H 1 noname 0.0313 92 H19 5.6902 4.1803 4.4445 H 1 noname 0.0283 93 H20 6.9910 5.2341 5.0143 H 1 noname 0.0283 94 H21 7.6237 3.0216 0.7639 H 1 noname 0.0433 95 H22 8.4808 4.5471 0.8858 H 1 noname 0.0433 96 H23 5.9567 8.0141 4.1312 H 1 noname 0.0234 97 H24 4.6396 8.4501 3.0161 H 1 noname 0.0234 98 H25 6.3027 8.2786 2.4053 H 1 noname 0.0234 99 H26 8.8067 2.3487 2.5459 H 1 noname 0.0313 100 H27 -1.0920 7.4132 -2.4342 H 1 noname 0.0276 101 H28 0.5586 7.7439 -2.1377 H 1 noname 0.0276 102 H29 7.1655 2.4542 4.1565 H 1 noname 0.0270 103 H30 8.3768 3.4166 4.8838 H 1 noname 0.0270 104 H31 1.4513 2.9326 -3.7419 H 1 noname 0.0575 105 H32 -2.0818 5.3747 -2.1017 H 1 noname 0.0239 106 H33 -1.5297 6.2251 -0.6387 H 1 noname 0.0239 107 H34 -1.3381 4.4602 -0.7679 H 1 noname 0.0239 108 H35 -1.5168 4.5377 -3.8987 H 1 noname 0.0339 109 H36 -0.2324 3.6793 -4.8212 H 1 noname 0.0339 110 H37 -0.3915 7.9446 -4.6059 H 1 noname 0.0293 111 H38 1.2522 7.2900 -4.2833 H 1 noname 0.0293 112 H39 0.7620 5.5921 -5.5893 H 1 noname 0.0607 113 H40 10.3271 3.8223 3.8109 H 1 noname 0.0234 114 H41 9.6017 5.2262 2.9916 H 1 noname 0.0234 115 H42 10.4771 3.9982 2.0460 H 1 noname 0.0234 116 H43 -0.3364 5.3632 -7.6868 H 1 noname 0.0951 117 H44 -2.1355 3.4539 -5.9138 H 1 noname 0.0682 118 H45 -2.4957 4.0731 -8.8354 H 1 noname 0.0658 119 H46 -4.2204 5.9820 -8.2530 H 1 noname 0.0657 120 H47 -4.8256 3.8061 -8.1168 H 1 noname 0.0661 121 H48 -0.1629 2.9567 -7.8655 H 1 noname 0.2108 122 H49 -5.4296 6.1186 -6.0277 H 1 noname 0.0591 123 H50 -3.8541 6.1661 -5.2534 H 1 noname 0.0591 124 H51 -3.5904 2.2927 -9.3891 H 1 noname 0.2106 125 H52 -6.1614 2.9610 -4.9330 H 1 noname 0.0951 126 H53 -4.7027 8.3042 -5.7002 H 1 noname 0.2101 127 H54 -6.1100 2.0532 -7.7570 H 1 noname 0.0687 128 H55 -7.5768 0.4685 -5.6918 H 1 noname 0.0662 129 H56 -4.6705 -0.4054 -4.4622 H 1 noname 0.0657 130 H57 -5.2757 -0.4828 -7.4502 H 1 noname 0.0657 131 H58 -3.1800 -1.1251 -6.3281 H 1 noname 0.0591 132 H59 -2.5386 -0.1212 -4.9674 H 1 noname 0.0591 133 H60 -7.0264 4.7320 -6.3283 H 1 noname 0.0951 134 H61 -5.1411 -2.2007 -5.9096 H 1 noname 0.2106 135 H62 -7.3385 -1.8470 -7.9899 H 1 noname 0.0951 136 H63 -6.7624 3.7052 -8.9659 H 1 noname 0.0682 137 H64 -9.5477 -0.8263 -6.1542 H 1 noname 0.0682 138 H65 -8.0139 4.9928 -10.4697 H 1 noname 0.0658 139 H66 -1.9108 0.6754 -7.0227 H 1 noname 0.2101 140 H67 -8.3753 6.9340 -7.0004 H 1 noname 0.0657 141 H68 -10.0222 6.3121 -9.4851 H 1 noname 0.0657 142 H69 -9.5368 -3.6085 -7.3973 H 1 noname 0.0658 143 H70 -10.6333 -1.5146 -10.1346 H 1 noname 0.0657 144 H71 -11.8871 -1.7067 -7.5724 H 1 noname 0.0657 145 H72 -6.1260 5.8419 -9.4520 H 1 noname 0.2108 146 H73 -11.3144 6.2407 -7.2193 H 1 noname 0.0591 147 H74 -10.6184 7.8729 -7.3598 H 1 noname 0.0591 148 H75 -7.8946 -3.1408 -5.9229 H 1 noname 0.2108 149 H76 -10.0968 4.0361 -10.0476 H 1 noname 0.2106 150 H77 -11.8242 0.3902 -9.0921 H 1 noname 0.0591 151 H78 -10.3489 0.7464 -8.1620 H 1 noname 0.0591 152 H79 -8.6708 8.1723 -9.1545 H 1 noname 0.2106 153 H80 -11.4867 -3.8223 -6.1376 H 1 noname 0.2106 154 H81 -12.2068 -3.0235 -9.4652 H 1 noname 0.2106 155 H82 -11.3186 7.3873 -5.1950 H 1 noname 0.2101 156 H83 -9.2140 0.8876 -10.1880 H 1 noname 0.2101 @BOND 1 48 1 1 2 50 1 1 3 2 50 1 4 2 53 1 5 51 3 1 6 3 121 1 7 52 4 1 8 4 124 1 9 54 5 1 10 56 5 1 11 6 55 1 12 6 126 1 13 7 56 1 14 7 59 1 15 57 8 1 16 62 8 1 17 58 9 1 18 63 9 1 19 60 10 1 20 10 134 1 21 11 62 1 22 11 67 1 23 12 61 1 24 12 139 1 25 13 63 1 26 13 70 1 27 64 14 1 28 14 145 1 29 65 15 1 30 15 148 1 31 66 16 1 32 16 149 1 33 68 17 1 34 17 152 1 35 69 18 1 36 18 153 1 37 71 19 1 38 19 154 1 39 20 72 1 40 20 155 1 41 21 73 1 42 21 156 1 43 22 26 1 44 22 32 1 45 22 38 1 46 23 24 1 47 23 25 1 48 23 31 1 49 23 35 1 50 24 26 1 51 24 29 1 52 24 74 1 53 25 27 1 54 25 28 1 55 25 75 1 56 26 28 1 57 26 76 1 58 27 30 1 59 27 36 1 60 27 77 1 61 28 78 1 62 28 79 1 63 29 32 1 64 29 39 1 65 29 80 1 66 30 33 1 67 30 34 1 68 30 81 1 69 31 33 1 70 31 82 1 71 31 83 1 72 32 37 1 73 32 84 1 74 33 85 1 75 33 86 1 76 34 40 1 77 34 42 1 78 34 45 1 79 35 87 1 80 35 88 1 81 35 89 1 82 36 44 1 83 36 90 1 84 36 91 1 85 37 43 1 86 37 92 1 87 37 93 1 88 38 41 1 89 38 94 1 90 38 95 1 91 39 96 1 92 39 97 1 93 39 98 1 94 40 44 2 95 40 46 1 96 41 43 1 97 41 49 1 98 41 99 1 99 42 47 1 100 42 100 1 101 42 101 1 102 43 102 1 103 43 103 1 104 44 104 1 105 45 105 1 106 45 106 1 107 45 107 1 108 46 48 1 109 46 108 1 110 46 109 1 111 47 48 1 112 47 110 1 113 47 111 1 114 48 112 1 115 49 113 1 116 49 114 1 117 49 115 1 118 50 51 1 119 50 116 1 120 51 52 1 121 51 117 1 122 52 54 1 123 52 118 1 124 53 54 1 125 53 55 1 126 53 119 1 127 54 120 1 128 55 122 1 129 55 123 1 130 56 57 1 131 56 125 1 132 57 58 1 133 57 127 1 134 58 60 1 135 58 128 1 136 59 60 1 137 59 61 1 138 59 129 1 139 60 130 1 140 61 131 1 141 61 132 1 142 62 64 1 143 62 133 1 144 63 65 1 145 63 135 1 146 64 66 1 147 64 136 1 148 65 69 1 149 65 137 1 150 66 68 1 151 66 138 1 152 67 68 1 153 67 72 1 154 67 140 1 155 68 141 1 156 69 71 1 157 69 142 1 158 70 71 1 159 70 73 1 160 70 143 1 161 71 144 1 162 72 146 1 163 72 147 1 164 73 150 1 165 73 151 1 @SUBSTRUCTURE 1 noname 1