@MOLECULE 71314159 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 -8.0058 -7.5797 3.7589 O.3 1 noname -0.1959 2 O2 -9.7830 -7.9989 2.5446 O.2 1 noname -0.2514 3 O3 -9.2745 -1.1232 0.3130 O.2 1 noname -0.2932 4 O4 -4.0389 2.2805 0.0351 O.3 1 noname -0.2680 5 O5 -5.6700 2.3414 6.3220 O.2 1 noname -0.2520 6 N1 -9.5139 -2.9381 2.4706 N.3 1 noname -0.2931 7 N2 -9.3535 -5.7739 2.9639 N.3 1 noname -0.0263 8 N3 -3.9199 2.7177 2.7299 N.3 1 noname 0.0817 9 N4 -3.2703 4.1843 5.7942 N.3 1 noname 0.0091 10 N5 -2.3604 4.7975 5.0846 N.2 1 noname -0.2894 11 N6 -5.6203 1.8596 4.1053 N.2 1 noname -0.1554 12 C1 -9.3301 -3.4156 3.8813 C.3 1 noname 0.0121 13 C2 -9.5976 -3.9356 1.3461 C.3 1 noname 0.0121 14 C3 -10.1044 -5.3230 1.7994 C.3 1 noname 0.0209 15 C4 -8.8747 -4.8982 4.0289 C.3 1 noname 0.0209 16 C5 -8.3388 -2.0860 2.2663 C.3 1 noname 0.0620 17 C6 -9.0724 -7.1095 3.0696 C.2 1 noname 0.0532 18 C7 -8.3051 -1.1836 1.1004 C.2 1 noname 0.0972 19 C8 -7.3868 -8.7959 3.3663 C.3 1 noname 0.0710 20 C9 -7.1748 -0.3865 0.8617 C.2 1 noname -0.0228 21 C10 -6.6172 0.3619 1.9108 C.2 1 noname 0.0153 22 C11 -6.2156 -9.0977 4.3033 C.3 1 noname -0.0357 23 C12 -6.8716 -8.6660 1.9315 C.3 1 noname -0.0357 24 C13 -8.4062 -9.9343 3.4410 C.3 1 noname -0.0357 25 C14 -5.5314 1.2400 1.7213 C.2 1 noname 0.0115 26 C15 -3.4789 3.4783 3.7491 C.2 1 noname 0.0595 27 C16 -2.4420 4.3965 3.8006 C.2 1 noname 0.0449 28 C17 -6.6008 -0.3149 -0.4194 C.2 1 noname -0.0016 29 C18 -5.0299 1.9421 2.8563 C.2 1 noname 0.0271 30 C19 -4.0322 3.3775 5.0182 C.2 1 noname -0.0286 31 C20 -1.6188 4.8499 2.6614 C.3 1 noname 0.0521 32 C21 -5.0453 1.4086 0.3863 C.2 1 noname 0.0415 33 C22 -5.5507 0.5877 -0.6539 C.2 1 noname -0.0099 34 C23 -0.1384 4.4778 2.8523 C.3 1 noname -0.0505 35 C24 -5.1453 2.5304 5.1956 C.2 1 noname 0.1189 36 C25 -3.3883 4.3377 7.2030 C.3 1 noname -0.0274 37 C26 0.6699 4.9678 1.6492 C.3 1 noname -0.0650 38 C27 -4.4909 3.6528 -0.0560 C.3 1 noname 0.0506 39 C28 -3.3168 4.5515 -0.4490 C.3 1 noname -0.0410 40 H1 -10.2507 -3.5478 0.5643 H 1 noname 0.0444 41 H2 -8.5845 -4.0533 0.9614 H 1 noname 0.0444 42 H3 -10.2532 -3.2617 4.4402 H 1 noname 0.0444 43 H4 -8.5818 -2.7930 4.3718 H 1 noname 0.0444 44 H5 -9.2041 -5.2853 4.9932 H 1 noname 0.0449 45 H6 -7.7875 -4.9762 4.0254 H 1 noname 0.0449 46 H7 -11.1627 -5.2584 2.0521 H 1 noname 0.0449 47 H8 -10.0752 -6.0642 1.0006 H 1 noname 0.0449 48 H9 -8.1420 -1.5149 3.1736 H 1 noname 0.0516 49 H10 -7.4532 -2.7167 2.1887 H 1 noname 0.0516 50 H11 -7.0277 0.2638 2.8407 H 1 noname 0.0638 51 H12 -5.7405 -10.0312 4.0020 H 1 noname 0.0259 52 H13 -6.5827 -9.1903 5.3255 H 1 noname 0.0259 53 H14 -5.4894 -8.2866 4.2501 H 1 noname 0.0259 54 H15 -6.3964 -9.5995 1.6301 H 1 noname 0.0259 55 H16 -7.7060 -8.4509 1.2639 H 1 noname 0.0259 56 H17 -6.1454 -7.8549 1.8783 H 1 noname 0.0259 57 H18 -7.9311 -10.8679 3.1396 H 1 noname 0.0259 58 H19 -9.2406 -9.7193 2.7734 H 1 noname 0.0259 59 H20 -8.7733 -10.0269 4.4631 H 1 noname 0.0259 60 H21 -6.9534 -0.9093 -1.1811 H 1 noname 0.0631 61 H22 -1.9912 4.3987 1.7417 H 1 noname 0.0332 62 H23 -1.6341 5.9374 2.5887 H 1 noname 0.0332 63 H24 -3.3986 2.7343 1.8992 H 1 noname 0.0653 64 H25 -5.1714 0.6413 -1.5999 H 1 noname 0.0650 65 H26 -0.0439 3.3952 2.9369 H 1 noname 0.0267 66 H27 0.2402 4.9476 3.7601 H 1 noname 0.0267 67 H28 -3.5752 5.3851 7.4400 H 1 noname 0.0453 68 H29 -4.2165 3.7296 7.5666 H 1 noname 0.0453 69 H30 -2.4636 4.0162 7.6822 H 1 noname 0.0453 70 H31 1.7188 4.7041 1.7845 H 1 noname 0.0230 71 H32 0.2913 4.4980 0.7414 H 1 noname 0.0230 72 H33 0.5754 6.0504 1.5645 H 1 noname 0.0230 73 H34 -5.2743 3.7279 -0.8102 H 1 noname 0.0568 74 H35 -4.8844 3.9705 0.9095 H 1 noname 0.0568 75 H36 -3.6571 5.5847 -0.5176 H 1 noname 0.0254 76 H37 -2.9232 4.2338 -1.4145 H 1 noname 0.0254 77 H38 -2.5334 4.4764 0.3052 H 1 noname 0.0254 @BOND 1 1 17 1 2 1 19 1 3 2 17 2 4 3 18 2 5 4 32 1 6 4 38 1 7 5 35 2 8 6 12 1 9 6 13 1 10 6 16 1 11 7 14 1 12 7 15 1 13 7 17 1 14 8 26 1 15 8 29 1 16 8 63 1 17 9 10 1 18 9 30 1 19 9 36 1 20 10 27 2 21 11 29 2 22 11 35 1 23 12 15 1 24 12 42 1 25 12 43 1 26 13 14 1 27 13 40 1 28 13 41 1 29 14 46 1 30 14 47 1 31 15 44 1 32 15 45 1 33 16 18 1 34 16 48 1 35 16 49 1 36 18 20 1 37 19 22 1 38 19 23 1 39 19 24 1 40 20 21 2 41 20 28 1 42 21 25 1 43 21 50 1 44 22 51 1 45 22 52 1 46 22 53 1 47 23 54 1 48 23 55 1 49 23 56 1 50 24 57 1 51 24 58 1 52 24 59 1 53 25 29 1 54 25 32 2 55 26 27 1 56 26 30 2 57 27 31 1 58 28 33 2 59 28 60 1 60 30 35 1 61 31 34 1 62 31 61 1 63 31 62 1 64 32 33 1 65 33 64 1 66 34 37 1 67 34 65 1 68 34 66 1 69 36 67 1 70 36 68 1 71 36 69 1 72 37 70 1 73 37 71 1 74 37 72 1 75 38 39 1 76 38 73 1 77 38 74 1 78 39 75 1 79 39 76 1 80 39 77 1 @SUBSTRUCTURE 1 noname 1