@MOLECULE 101277334 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1860 0.4896 -1.9098 O.3 1 noname -0.3888 2 O2 3.5445 -1.2873 -2.3876 O.3 1 noname -0.3896 3 O3 2.3288 -3.4214 -0.3496 O.3 1 noname -0.3900 4 O4 1.6628 2.5349 -3.6282 O.3 1 noname -0.2039 5 O5 -1.7408 -5.7062 -5.7908 O.3 1 noname -0.3930 6 O6 -0.0711 3.7489 -4.3868 O.2 1 noname -0.2562 7 N1 3.1301 2.4208 -7.5687 N.2 1 noname -0.2372 8 C1 -0.1993 -0.4397 -1.3863 C.3 1 noname 0.0763 9 C2 1.1910 -0.2299 -2.0854 C.3 1 noname 0.0304 10 C3 -0.7547 -1.8922 -1.5549 C.3 1 noname -0.0058 11 C4 0.1733 -3.1858 -1.5714 C.3 1 noname -0.0014 12 C5 -0.3925 -4.1628 -2.7303 C.3 1 noname -0.0238 13 C6 1.6523 1.1762 -1.5282 C.3 1 noname -0.0038 14 C7 2.2501 -1.3739 -1.6652 C.3 1 noname 0.0887 15 C8 1.7239 -2.8812 -1.5383 C.3 1 noname 0.0844 16 C9 -1.9387 -4.4533 -2.3899 C.3 1 noname -0.0331 17 C10 0.0305 0.0454 0.0488 C.3 1 noname -0.0228 18 C11 -2.1127 -2.2621 -0.9084 C.3 1 noname -0.0470 19 C12 1.0817 1.1672 -0.0773 C.3 1 noname -0.0445 20 C13 -2.8301 -3.2776 -1.8412 C.3 1 noname -0.0494 21 C14 0.2801 -5.5884 -2.9631 C.3 1 noname -0.0448 22 C15 1.1207 -0.2378 -3.6489 C.3 1 noname -0.0539 23 C16 -2.7431 -5.1427 -3.5481 C.3 1 noname -0.0236 24 C17 -0.0551 -3.4837 -4.1294 C.3 1 noname -0.0590 25 C18 1.2301 2.5004 -2.2667 C.3 1 noname 0.0684 26 C19 -0.6132 -6.6373 -3.7438 C.3 1 noname -0.0264 27 C20 -1.9328 -6.1405 -4.4298 C.3 1 noname 0.0544 28 C21 1.8156 3.8048 -1.6552 C.3 1 noname -0.0377 29 C22 0.9984 3.1495 -4.6442 C.2 1 noname 0.0972 30 C23 1.5006 3.1118 -5.9536 C.2 1 noname 0.0310 31 C24 0.8087 3.7818 -6.9866 C.2 1 noname 0.0132 32 C25 2.6863 2.4228 -6.2862 C.2 1 noname 0.0499 33 C26 1.2963 3.7591 -8.2989 C.2 1 noname -0.0081 34 C27 2.4792 3.0605 -8.5705 C.2 1 noname 0.0194 35 H1 -1.0746 -1.7196 -2.5637 H 1 noname 0.0336 36 H2 -0.0012 -3.7355 -0.6328 H 1 noname 0.0339 37 H3 2.7439 1.1908 -1.5133 H 1 noname 0.0337 38 H4 2.5425 -1.1111 -0.6481 H 1 noname 0.0634 39 H5 2.2080 -3.4486 -2.3304 H 1 noname 0.0630 40 H6 -1.9238 -5.1749 -1.5577 H 1 noname 0.0309 41 H7 -0.8949 0.4273 0.4875 H 1 noname 0.0296 42 H8 0.4038 -0.7592 0.6770 H 1 noname 0.0296 43 H9 -2.7453 -1.3776 -0.8148 H 1 noname 0.0270 44 H10 -1.9664 -2.6852 0.0872 H 1 noname 0.0270 45 H11 0.5918 2.1039 0.1820 H 1 noname 0.0271 46 H12 1.8876 1.0051 0.6348 H 1 noname 0.0271 47 H13 -3.6952 -3.6923 -1.3179 H 1 noname 0.0270 48 H14 -3.2207 -2.7028 -2.6869 H 1 noname 0.0270 49 H15 0.6051 -6.0095 -2.0137 H 1 noname 0.0273 50 H16 1.2110 -5.5121 -3.5426 H 1 noname 0.0273 51 H17 2.0967 -0.1006 -4.1279 H 1 noname 0.0238 52 H18 0.3790 0.4525 -4.0605 H 1 noname 0.0238 53 H19 0.8146 -1.1825 -3.9838 H 1 noname 0.0238 54 H20 -3.5981 -5.6653 -3.0873 H 1 noname 0.0296 55 H21 -3.1799 -4.3898 -4.2118 H 1 noname 0.0296 56 H22 -0.1933 -4.1245 -4.9842 H 1 noname 0.0236 57 H23 -0.7000 -2.6260 -4.3528 H 1 noname 0.0236 58 H24 1.0310 -3.2386 -4.1643 H 1 noname 0.0236 59 H25 0.1427 2.5711 -2.2393 H 1 noname 0.0610 60 H26 -0.8827 -7.4360 -3.0423 H 1 noname 0.0293 61 H27 -0.0166 -7.1086 -4.5323 H 1 noname 0.0293 62 H28 -1.3042 0.2739 -2.8593 H 1 noname 0.2108 63 H29 -2.5891 -7.0035 -4.5795 H 1 noname 0.0600 64 H30 4.0564 -2.0462 -2.0423 H 1 noname 0.2105 65 H31 2.1951 -4.3924 -0.3715 H 1 noname 0.2105 66 H32 1.4725 3.9670 -0.6400 H 1 noname 0.0257 67 H33 1.5030 4.6765 -2.2322 H 1 noname 0.0257 68 H34 2.9039 3.7681 -1.6558 H 1 noname 0.0257 69 H35 -1.5351 -4.7527 -5.7720 H 1 noname 0.2104 70 H36 -0.0528 4.2919 -6.7941 H 1 noname 0.0632 71 H37 3.2332 1.9171 -5.5878 H 1 noname 0.0847 72 H38 0.7917 4.2463 -9.0359 H 1 noname 0.0639 73 H39 2.8511 3.0323 -9.5196 H 1 noname 0.0839 @BOND 1 8 1 1 2 1 62 1 3 14 2 1 4 2 64 1 5 15 3 1 6 3 65 1 7 4 25 1 8 4 29 1 9 27 5 1 10 5 69 1 11 6 29 2 12 7 32 1 13 7 34 2 14 8 9 1 15 8 10 1 16 8 17 1 17 9 13 1 18 9 14 1 19 9 22 1 20 10 11 1 21 10 18 1 22 10 35 1 23 11 12 1 24 11 15 1 25 11 36 1 26 12 16 1 27 12 21 1 28 12 24 1 29 13 19 1 30 13 25 1 31 13 37 1 32 14 15 1 33 14 38 1 34 15 39 1 35 16 20 1 36 16 23 1 37 16 40 1 38 17 19 1 39 17 41 1 40 17 42 1 41 18 20 1 42 18 43 1 43 18 44 1 44 19 45 1 45 19 46 1 46 20 47 1 47 20 48 1 48 21 26 1 49 21 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 22 53 1 54 23 27 1 55 23 54 1 56 23 55 1 57 24 56 1 58 24 57 1 59 24 58 1 60 25 28 1 61 25 59 1 62 26 27 1 63 26 60 1 64 26 61 1 65 27 63 1 66 28 66 1 67 28 67 1 68 28 68 1 69 29 30 1 70 30 31 1 71 30 32 2 72 31 33 2 73 31 70 1 74 32 71 1 75 33 34 1 76 33 72 1 77 34 73 1 @SUBSTRUCTURE 1 noname 1