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0.0123 36 O 7.7295 0.8268 -2.8911 O.3 1 UNL1111111111 -0.2692 37 C 8.1649 0.7723 -4.2444 C.3 1 UNL1111111111 -0.2114 38 C 2.8512 0.2419 2.2241 C.ar 1 UNL1111111111 0.1031 39 C 3.6382 0.7199 3.2375 C.ar 1 UNL1111111111 -0.3053 40 S 2.7648 0.7422 4.7407 S.2 1 UNL1111111111 0.2685 41 C 1.3399 0.0739 3.8864 C.ar 1 UNL1111111111 0.2339 42 N 1.5483 -0.1216 2.5930 N.ar 1 UNL1111111111 -0.4666 43 N 0.1191 -0.2716 4.4420 N.am 1 UNL1111111111 -0.5574 44 C -0.2395 0.0285 5.7679 C.2 1 UNL1111111111 0.5670 45 O 0.5390 0.6154 6.4784 O.2 1 UNL1111111111 -0.4736 46 C -1.6144 -0.4689 6.1844 C.3 1 UNL1111111111 -0.1408 47 C -1.6874 -0.4510 7.7107 C.3 1 UNL1111111111 -0.4357 48 C -2.6868 0.4306 5.5701 C.3 1 UNL1111111111 -0.4463 49 N -2.5202 -4.1552 -2.4101 N.am 1 UNL1111111111 -0.5847 50 C -2.9885 -5.1691 -1.5047 C.3 1 UNL1111111111 0.0675 51 C -4.5205 -5.3874 -1.4325 C.3 1 UNL1111111111 -0.1178 52 C -3.6273 -6.4215 -2.0769 C.3 1 UNL1111111111 -0.3251 53 C -5.1722 -5.6547 -0.1387 C.2 1 UNL1111111111 -0.1292 54 C -6.1479 -4.8749 0.3298 C.2 1 UNL1111111111 -0.2912 55 C -2.1836 -5.2981 -0.2481 C.2 1 UNL1111111111 0.6455 56 O -2.4588 -5.9178 0.7447 O.2 1 UNL1111111111 -0.4971 57 O -0.9983 -4.6437 -0.3533 O.3 1 UNL1111111111 -0.5507 58 H -3.9575 5.8447 -2.1041 H 1 UNL1111111111 0.1448 59 H -5.9024 5.0680 0.0909 H 1 UNL1111111111 0.1551 60 H -4.5639 6.2151 0.1966 H 1 UNL1111111111 0.1489 61 H -7.1801 7.0941 0.1140 H 1 UNL1111111111 0.1341 62 H -5.8898 8.0329 -0.6383 H 1 UNL1111111111 0.1355 63 H -8.0135 6.3458 -1.9672 H 1 UNL1111111111 0.1362 64 H -7.1837 7.7707 -2.5918 H 1 UNL1111111111 0.1321 65 H -5.6164 6.4108 -3.7031 H 1 UNL1111111111 0.1427 66 H -6.5822 5.0148 -3.2283 H 1 UNL1111111111 0.1626 67 H -4.9506 1.6550 -1.6353 H 1 UNL1111111111 0.3431 68 H -2.0376 1.7446 -0.8561 H 1 UNL1111111111 0.1880 69 H -4.5710 -0.9441 0.1287 H 1 UNL1111111111 0.1784 70 H -4.8928 -0.2921 1.7356 H 1 UNL1111111111 0.1449 71 H -5.5165 0.5373 0.3102 H 1 UNL1111111111 0.1452 72 H -1.2733 0.5604 1.2590 H 1 UNL1111111111 0.1539 73 H -2.4383 -0.3228 2.2464 H 1 UNL1111111111 0.1398 74 H -2.0429 -0.9360 0.6532 H 1 UNL1111111111 0.1732 75 H -4.4084 2.6694 1.1501 H 1 UNL1111111111 0.1477 76 H -3.6343 1.8798 2.5217 H 1 UNL1111111111 0.1416 77 H -2.6569 2.7637 1.3399 H 1 UNL1111111111 0.1620 78 H -2.3570 -1.8000 -3.8209 H 1 UNL1111111111 0.1800 79 H -0.0344 -3.2183 -3.1296 H 1 UNL1111111111 0.1599 80 H 0.0848 -1.7265 -4.0708 H 1 UNL1111111111 0.1756 81 H 0.4940 -2.0884 -1.0394 H 1 UNL1111111111 0.1551 82 H -0.5054 0.1050 -0.6100 H 1 UNL1111111111 0.1639 83 H -0.0448 0.7070 -2.2377 H 1 UNL1111111111 0.1721 84 H 1.2554 -0.7227 0.3328 H 1 UNL1111111111 0.2091 85 H 3.5516 -0.7605 -3.9486 H 1 UNL1111111111 0.1653 86 H 5.8494 -0.1388 -4.6388 H 1 UNL1111111111 0.1715 87 H 8.1372 -0.2519 -4.6274 H 1 UNL1111111111 0.1361 88 H 7.5850 1.4570 -4.8707 H 1 UNL1111111111 0.1379 89 H 9.2046 1.1193 -4.1588 H 1 UNL1111111111 0.1580 90 H 4.6640 1.0485 3.1415 H 1 UNL1111111111 0.2152 91 H -0.5560 -0.6992 3.8019 H 1 UNL1111111111 0.3374 92 H -1.7573 -1.5213 5.8282 H 1 UNL1111111111 0.1607 93 H -1.5423 0.5634 8.1077 H 1 UNL1111111111 0.1655 94 H -2.6547 -0.8166 8.0712 H 1 UNL1111111111 0.1488 95 H -0.9033 -1.0753 8.1598 H 1 UNL1111111111 0.1573 96 H -3.6840 0.1631 5.9454 H 1 UNL1111111111 0.1603 97 H -2.5247 1.4872 5.8240 H 1 UNL1111111111 0.1617 98 H -2.7207 0.3583 4.4770 H 1 UNL1111111111 0.1503 99 H -2.1153 -4.4571 -3.2779 H 1 UNL1111111111 0.3165 100 H -5.1153 -4.7403 -2.1000 H 1 UNL1111111111 0.1820 101 H -3.6610 -6.5691 -3.1537 H 1 UNL1111111111 0.1696 102 H -3.4600 -7.3759 -1.5754 H 1 UNL1111111111 0.1798 103 H -4.7977 -6.5155 0.4192 H 1 UNL1111111111 0.1649 104 H -6.6362 -5.0430 1.2775 H 1 UNL1111111111 0.1468 105 H -6.5229 -4.0039 -0.1880 H 1 UNL1111111111 0.1510 106 H -0.4919 -4.6192 0.4995 H 1 UNL1111111111 0.3616 @BOND 1 1 3 1 2 1 2 2 3 3 4 1 4 4 8 1 5 4 58 1 6 5 4 1 7 5 6 1 8 5 59 1 9 5 60 1 10 6 7 1 11 6 61 1 12 6 62 1 13 7 8 1 14 7 63 1 15 7 64 1 16 8 65 1 17 8 66 1 18 9 1 am 19 9 67 1 20 10 9 1 21 10 15 1 22 10 68 1 23 11 10 1 24 12 11 1 25 12 69 1 26 12 70 1 27 12 71 1 28 13 11 1 29 13 72 1 30 13 73 1 31 13 74 1 32 14 11 1 33 14 75 1 34 14 76 1 35 14 77 1 36 15 16 2 37 15 23 am 38 17 19 1 39 17 49 am 40 18 17 2 41 19 20 1 42 19 78 1 43 20 79 1 44 20 80 1 45 21 20 1 46 21 24 1 47 21 81 1 48 22 21 1 49 22 82 1 50 22 83 1 51 23 22 1 52 23 19 1 53 24 25 1 54 25 26 ar 55 25 30 ar 56 26 27 ar 57 26 84 1 58 27 28 ar 59 27 38 1 60 29 28 ar 61 29 34 ar 62 30 29 ar 63 31 30 ar 64 31 32 ar 65 31 85 1 66 32 33 ar 67 32 86 1 68 33 34 ar 69 33 36 1 70 34 35 1 71 37 36 1 72 37 87 1 73 37 88 1 74 37 89 1 75 38 39 ar 76 39 40 ar 77 39 90 1 78 41 40 ar 79 42 38 ar 80 42 41 ar 81 43 41 1 82 43 44 am 83 43 91 1 84 44 45 2 85 46 44 1 86 46 48 1 87 46 92 1 88 47 46 1 89 47 93 1 90 47 94 1 91 47 95 1 92 48 96 1 93 48 97 1 94 48 98 1 95 49 99 1 96 50 55 1 97 50 52 1 98 50 49 1 99 51 50 1 100 51 52 1 101 51 100 1 102 52 101 1 103 52 102 1 104 53 51 1 105 53 103 1 106 54 53 2 107 54 104 1 108 54 105 1 109 55 57 1 110 56 55 2 111 57 106 1