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UNL1 0.3546 21 O -5.5543 2.6431 0.1561 O.2 1 UNL1 -0.2895 22 O -3.5454 2.6451 -1.5754 O.3 1 UNL1 -0.3264 23 O -3.2573 2.7428 0.9500 O.3 1 UNL1 -0.0917 24 P -1.8619 3.3669 1.3664 P.3 1 UNL1 0.3382 25 O -1.9458 3.5140 2.8096 O.2 1 UNL1 -0.1947 26 O -1.6858 4.7633 0.6239 O.3 1 UNL1 -0.3725 27 O -0.7563 2.3997 0.7386 O.3 1 UNL1 -0.2516 28 C 0.6253 2.8256 0.8317 C.3 1 UNL1 -0.0395 29 C 1.4209 1.5282 1.1563 C.3 1 UNL1 0.0411 30 C 2.9026 1.9636 1.2285 C.3 1 UNL1 0.0299 31 C 1.2235 0.5237 0.0196 C.3 1 UNL1 -0.4657 32 C 0.9729 0.9209 2.4834 C.3 1 UNL1 -0.4622 33 O 3.0805 3.0274 2.1406 O.3 1 UNL1 -0.5585 34 C 3.8944 0.8488 1.5955 C.2 1 UNL1 0.5306 35 O 3.7464 -0.3176 1.2944 O.2 1 UNL1 -0.5390 36 N 5.0205 1.2874 2.2506 N.am 1 UNL1 -0.5879 37 C 6.1600 0.4006 2.4578 C.3 1 UNL1 -0.0399 38 C 7.1519 0.5276 1.2775 C.3 1 UNL1 -0.3978 39 C 8.5638 0.3344 1.7744 C.2 1 UNL1 0.5899 40 O 8.9866 0.8652 2.7816 O.2 1 UNL1 -0.5379 41 N 9.3736 -0.4834 1.0109 N.am 1 UNL1 -0.6112 42 C 10.7809 -0.6805 1.3742 C.3 1 UNL1 -0.0542 43 C 11.6789 -0.0525 0.2992 C.3 1 UNL1 -0.3527 44 S 13.4366 -0.3652 0.6822 S.3 1 UNL1 -0.1066 45 P -7.2748 1.5144 -3.4935 P.3 1 UNL1 0.3583 46 O -6.9160 1.0693 -4.9758 O.3 1 UNL1 -0.2934 47 O -8.8549 1.4919 -3.3866 O.3 1 UNL1 -0.3709 48 O -6.6165 2.7613 -3.1563 O.2 1 UNL1 -0.2209 49 C 14.0202 -1.2604 -0.7924 C.2 1 UNL1 0.4391 50 C 15.4433 -1.7081 -0.6995 C.3 1 UNL1 -0.3690 51 C 16.0059 -1.9916 -2.0989 C.3 1 UNL1 -0.2555 52 O 13.2900 -1.4518 -1.7220 O.2 1 UNL1 -0.4337 53 C 17.4383 -2.5263 -1.9986 C.3 1 UNL1 -0.2724 54 C 18.0315 -2.7562 -3.3949 C.3 1 UNL1 -0.2498 55 C 19.4486 -3.3201 -3.2945 C.3 1 UNL1 -0.4408 56 H -12.6557 -2.4108 -0.0285 H 1 UNL1 0.2023 57 H -6.3929 -3.8586 1.2535 H 1 UNL1 0.2122 58 H -12.1176 -5.2248 3.4929 H 1 UNL1 0.3254 59 H -10.4186 -5.4921 3.6915 H 1 UNL1 0.3305 60 H -7.6731 -2.8293 -1.7947 H 1 UNL1 0.1690 61 H -8.6176 -0.4721 0.0135 H 1 UNL1 0.1493 62 H -9.9569 -1.2248 -1.6167 H 1 UNL1 0.3726 63 H -6.9809 1.0294 -0.7575 H 1 UNL1 0.1831 64 H -5.0480 -0.9875 -1.8124 H 1 UNL1 0.1738 65 H -4.2592 -1.1011 0.6827 H 1 UNL1 0.1486 66 H -5.5721 0.0464 1.1003 H 1 UNL1 0.1458 67 H -4.2863 2.5814 -2.3025 H 1 UNL1 0.3393 68 H -1.8761 4.6477 -0.3724 H 1 UNL1 0.3236 69 H 0.8652 3.6179 1.5689 H 1 UNL1 0.1461 70 H 0.8890 3.1976 -0.1814 H 1 UNL1 0.1250 71 H 3.2306 2.4124 0.2572 H 1 UNL1 0.1603 72 H 1.6259 0.8842 -0.9308 H 1 UNL1 0.1384 73 H 1.7110 -0.4369 0.2410 H 1 UNL1 0.1724 74 H 0.1529 0.3204 -0.1345 H 1 UNL1 0.1715 75 H 0.9312 1.6554 3.2936 H 1 UNL1 0.1428 76 H -0.0407 0.4995 2.3950 H 1 UNL1 0.1768 77 H 1.6286 0.0952 2.7894 H 1 UNL1 0.1547 78 H 2.6319 2.8322 2.9939 H 1 UNL1 0.3323 79 H 5.1473 2.2694 2.4605 H 1 UNL1 0.3280 80 H 5.8095 -0.6541 2.5559 H 1 UNL1 0.1669 81 H 6.6581 0.6738 3.4203 H 1 UNL1 0.1673 82 H 7.0844 1.5425 0.8265 H 1 UNL1 0.1811 83 H 6.8675 -0.1737 0.4714 H 1 UNL1 0.1693 84 H 9.0531 -0.9244 0.1675 H 1 UNL1 0.3120 85 H 10.9734 -1.7730 1.4831 H 1 UNL1 0.1458 86 H 10.9729 -0.2207 2.3795 H 1 UNL1 0.1820 87 H 11.5169 1.0414 0.2476 H 1 UNL1 0.1771 88 H 11.4275 -0.4434 -0.7099 H 1 UNL1 0.1831 89 H -7.3411 0.1543 -5.1697 H 1 UNL1 0.3056 90 H -9.1412 0.6440 -2.8639 H 1 UNL1 0.3558 91 H 15.5018 -2.6288 -0.0735 H 1 UNL1 0.1808 92 H 16.0840 -0.9615 -0.1834 H 1 UNL1 0.1782 93 H 15.9793 -1.0706 -2.7134 H 1 UNL1 0.1480 94 H 15.3583 -2.7171 -2.6311 H 1 UNL1 0.1561 95 H 17.4538 -3.4715 -1.4240 H 1 UNL1 0.1376 96 H 18.0734 -1.8171 -1.4349 H 1 UNL1 0.1377 97 H 18.0409 -1.8075 -3.9644 H 1 UNL1 0.1361 98 H 17.3888 -3.4483 -3.9719 H 1 UNL1 0.1372 99 H 19.8925 -3.4593 -4.2870 H 1 UNL1 0.1429 100 H 20.1082 -2.6507 -2.7312 H 1 UNL1 0.1423 101 H 19.4589 -4.2932 -2.7912 H 1 UNL1 0.1426 @BOND 1 89 46 1 2 46 45 1 3 99 55 1 4 98 54 1 5 97 54 1 6 45 47 1 7 45 48 2 8 45 15 1 9 54 55 1 10 54 53 1 11 47 90 1 12 55 101 1 13 55 100 1 14 15 14 1 15 93 51 1 16 94 51 1 17 67 22 1 18 51 53 1 19 51 50 1 20 53 96 1 21 53 95 1 22 13 62 1 23 13 12 1 24 64 16 1 25 60 11 1 26 52 49 2 27 22 20 1 28 14 12 1 29 14 16 1 30 14 63 1 31 12 11 1 32 12 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