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O.2 1 UNL1111111111 -0.5194 19 N 0.5897 4.0467 -0.1029 N.am 1 UNL1111111111 -0.5009 20 C 1.5221 5.0378 -0.6556 C.3 1 UNL1111111111 -0.0737 21 C 1.7962 4.7821 -2.1486 C.3 1 UNL1111111111 -0.3019 22 C 0.4715 4.7971 -2.9208 C.3 1 UNL1111111111 -0.2625 23 C -0.4961 3.7725 -2.3224 C.3 1 UNL1111111111 -0.2972 24 C -0.7023 4.0380 -0.8150 C.3 1 UNL1111111111 0.0175 25 C -1.6545 2.9981 -0.2128 C.2 1 UNL1111111111 0.6083 26 O -2.4028 3.1728 0.7076 O.2 1 UNL1111111111 -0.4749 27 O -1.6202 1.8756 -0.9735 O.3 1 UNL1111111111 -0.4429 28 C -2.1636 0.6780 -0.4052 C.3 1 UNL1111111111 0.1278 29 C -1.3481 -0.4455 -1.0648 C.3 1 UNL1111111111 -0.2729 30 C 0.1460 -0.2338 -0.7976 C.3 1 UNL1111111111 -0.2779 31 C 0.9432 -1.4165 -1.2431 C.ar 1 UNL1111111111 0.0362 32 C 1.0048 -2.5430 -0.4084 C.ar 1 UNL1111111111 -0.2668 33 C 1.6336 -1.4004 -2.4462 C.ar 1 UNL1111111111 -0.1960 34 C 2.4063 -2.5025 -2.8360 C.ar 1 UNL1111111111 -0.2451 35 C 2.4831 -3.6122 -2.0120 C.ar 1 UNL1111111111 0.1219 36 O 3.2138 -4.7403 -2.2429 O.3 1 UNL1111111111 -0.2787 37 C 3.9478 -4.7785 -3.4580 C.3 1 UNL1111111111 -0.2137 38 C 1.7671 -3.6359 -0.7831 C.ar 1 UNL1111111111 0.1679 39 O 1.9049 -4.7880 -0.0754 O.3 1 UNL1111111111 -0.2843 40 C 1.4250 -4.7585 1.2654 C.3 1 UNL1111111111 -0.2210 41 C -3.6179 0.5656 -0.7724 C.ar 1 UNL1111111111 0.0253 42 C -4.4634 -0.1853 0.0341 C.ar 1 UNL1111111111 -0.2539 43 C -4.1086 1.1947 -1.9217 C.ar 1 UNL1111111111 -0.2123 44 C -5.4531 1.0820 -2.2554 C.ar 1 UNL1111111111 -0.0763 45 C -6.3270 0.3352 -1.4620 C.ar 1 UNL1111111111 -0.3047 46 C -5.8141 -0.2897 -0.3287 C.ar 1 UNL1111111111 0.2472 47 O -6.5170 -1.0675 0.5472 O.3 1 UNL1111111111 -0.2960 48 C -7.9154 -1.1809 0.3143 C.3 1 UNL1111111111 -0.1280 49 C -8.4045 -2.0567 1.4418 C.2 1 UNL1111111111 0.6214 50 O -9.7593 -2.1642 1.3290 O.3 1 UNL1111111111 -0.5791 51 O -7.8087 -2.6081 2.3203 O.2 1 UNL1111111111 -0.4468 52 H 0.7866 -0.4578 4.3232 H 1 UNL1111111111 0.1338 53 H -0.0927 -0.9916 2.8372 H 1 UNL1111111111 0.1448 54 H 0.2824 -2.1755 4.1471 H 1 UNL1111111111 0.1472 55 H 1.2753 0.9241 2.5901 H 1 UNL1111111111 0.1911 56 H 4.6385 -4.4189 1.4627 H 1 UNL1111111111 0.1478 57 H 4.2634 -3.4324 0.0055 H 1 UNL1111111111 0.1488 58 H 5.7290 -3.0560 0.9937 H 1 UNL1111111111 0.1407 59 H 5.7524 0.1669 -1.6111 H 1 UNL1111111111 0.1263 60 H 6.0417 -1.5923 -1.8610 H 1 UNL1111111111 0.1424 61 H 4.3654 -0.9389 -1.9647 H 1 UNL1111111111 0.1468 62 H 4.3691 1.3389 -0.3664 H 1 UNL1111111111 0.1615 63 H 3.1027 3.1646 0.1262 H 1 UNL1111111111 0.1644 64 H 2.2121 4.4920 2.2475 H 1 UNL1111111111 0.1500 65 H 2.3525 2.9718 3.1260 H 1 UNL1111111111 0.1736 66 H 4.8101 2.7930 2.4179 H 1 UNL1111111111 0.1576 67 H 4.2570 5.8489 2.5012 H 1 UNL1111111111 0.1416 68 H 5.8618 5.0611 2.6238 H 1 UNL1111111111 0.1439 69 H 1.0669 6.0482 -0.5183 H 1 UNL1111111111 0.1478 70 H 2.4682 5.0545 -0.0735 H 1 UNL1111111111 0.1472 71 H 2.4867 5.5476 -2.5438 H 1 UNL1111111111 0.1401 72 H 2.3055 3.8096 -2.2843 H 1 UNL1111111111 0.1498 73 H 0.0256 5.8091 -2.8982 H 1 UNL1111111111 0.1380 74 H 0.6484 4.5724 -3.9892 H 1 UNL1111111111 0.1389 75 H -1.4700 3.7979 -2.8440 H 1 UNL1111111111 0.1513 76 H -0.1022 2.7457 -2.4763 H 1 UNL1111111111 0.1710 77 H -1.1750 5.0497 -0.6628 H 1 UNL1111111111 0.1674 78 H -2.0093 0.7107 0.7011 H 1 UNL1111111111 0.1668 79 H -1.6823 -1.4247 -0.6707 H 1 UNL1111111111 0.1569 80 H -1.5381 -0.4700 -2.1548 H 1 UNL1111111111 0.1522 81 H 0.4891 0.6953 -1.2954 H 1 UNL1111111111 0.1509 82 H 0.3188 -0.0409 0.2871 H 1 UNL1111111111 0.1785 83 H 0.4642 -2.5347 0.5354 H 1 UNL1111111111 0.1759 84 H 1.5785 -0.5324 -3.0971 H 1 UNL1111111111 0.1507 85 H 2.9323 -2.4712 -3.7843 H 1 UNL1111111111 0.1542 86 H 4.4141 -5.7724 -3.4104 H 1 UNL1111111111 0.1524 87 H 3.2833 -4.7128 -4.3247 H 1 UNL1111111111 0.1321 88 H 4.7132 -3.9977 -3.4797 H 1 UNL1111111111 0.1280 89 H 1.7688 -5.7262 1.6520 H 1 UNL1111111111 0.1495 90 H 1.8814 -3.9359 1.8356 H 1 UNL1111111111 0.1637 91 H 0.3337 -4.7009 1.2820 H 1 UNL1111111111 0.1305 92 H -4.1078 -0.6789 0.9364 H 1 UNL1111111111 0.1807 93 H -3.4335 1.7749 -2.5477 H 1 UNL1111111111 0.1641 94 H -5.8338 1.5792 -3.1465 H 1 UNL1111111111 0.1434 95 H -7.3707 0.2587 -1.7392 H 1 UNL1111111111 0.1582 96 H -8.3975 -0.1823 0.3478 H 1 UNL1111111111 0.1711 97 H -8.1085 -1.6577 -0.6680 H 1 UNL1111111111 0.1678 98 H -10.1733 -2.7240 2.0299 H 1 UNL1111111111 0.3607 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 3 5 ar 6 3 2 1 7 4 3 ar 8 4 55 1 9 5 6 1 10 6 7 1 11 7 56 1 12 7 57 1 13 7 58 1 14 8 9 1 15 8 5 ar 16 10 9 1 17 10 59 1 18 10 60 1 19 10 61 1 20 11 8 ar 21 11 62 1 22 12 11 ar 23 12 4 ar 24 13 12 1 25 13 63 1 26 14 13 1 27 14 64 1 28 14 65 1 29 15 14 1 30 15 66 1 31 16 15 2 32 16 67 1 33 16 68 1 34 17 13 1 35 17 19 am 36 18 17 2 37 19 20 1 38 20 69 1 39 20 70 1 40 21 20 1 41 21 71 1 42 21 72 1 43 22 21 1 44 22 73 1 45 22 74 1 46 23 24 1 47 23 22 1 48 23 75 1 49 23 76 1 50 24 19 1 51 24 25 1 52 24 77 1 53 25 26 2 54 25 27 1 55 27 28 1 56 28 29 1 57 28 41 1 58 28 78 1 59 29 30 1 60 29 79 1 61 29 80 1 62 30 81 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