@MOLECULE 72941841 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.0365 -5.0937 -2.4184 O.3 1 noname -0.3916 2 O2 -0.0343 -10.8577 3.6060 O.2 1 noname -0.2969 3 N1 -2.0286 -5.3385 -1.8963 N.3 1 noname -0.2987 4 N2 -3.0656 -7.8604 -1.1428 N.3 1 noname -0.1286 5 N3 0.5024 -8.7260 4.0545 N.3 1 noname -0.0784 6 C1 -1.0508 -4.4052 -1.3110 C.3 1 noname 0.0245 7 C2 -0.0227 -4.1448 -2.4242 C.3 1 noname 0.0680 8 C3 -2.1898 -4.8705 -3.2787 C.3 1 noname 0.0009 9 C4 -0.8278 -4.3149 -3.7108 C.3 1 noname -0.0129 10 C5 -3.3287 -5.3293 -1.1817 C.3 1 noname 0.0185 11 C6 -3.9974 -6.7389 -1.1235 C.3 1 noname 0.0518 12 C7 -5.1211 -6.9416 -0.1369 C.2 1 noname -0.0467 13 C8 -2.1489 -8.2923 -0.2045 C.2 1 noname -0.0159 14 C9 -3.6850 -8.9759 -1.7428 C.3 1 noname -0.0077 15 C10 -6.3289 -7.5434 -0.6032 C.2 1 noname -0.0518 16 C11 -5.0527 -6.6486 1.2685 C.2 1 noname -0.0518 17 C12 -1.5037 -9.5791 -0.2607 C.2 1 noname -0.0516 18 C13 -1.8757 -7.4769 0.9289 C.2 1 noname -0.0516 19 C14 -7.3780 -7.9256 0.2670 C.2 1 noname -0.0591 20 C15 -6.0819 -7.0451 2.1537 C.2 1 noname -0.0591 21 C16 -7.2397 -7.6882 1.6574 C.2 1 noname -0.0613 22 C17 -0.8209 -10.0821 0.8877 C.2 1 noname -0.0194 23 C18 -1.2226 -7.9532 2.0670 C.2 1 noname -0.0194 24 C19 -0.7307 -9.2580 2.0416 C.2 1 noname -0.0434 25 C20 -0.0695 -9.6531 3.2741 C.2 1 noname 0.0049 26 C21 1.6235 -9.0609 4.8413 C.3 1 noname 0.0027 27 C22 2.8098 -8.1825 4.4389 C.3 1 noname -0.0430 28 C23 4.0263 -8.5460 5.2927 C.3 1 noname -0.0642 29 H1 -1.5498 -3.4716 -1.0516 H 1 noname 0.0457 30 H2 -0.6224 -4.7746 -0.3792 H 1 noname 0.0457 31 H3 0.3953 -3.1386 -2.3585 H 1 noname 0.0614 32 H4 -2.9331 -4.0738 -3.3082 H 1 noname 0.0431 33 H5 -2.5817 -5.6465 -3.9362 H 1 noname 0.0431 34 H6 -0.9655 -3.3429 -4.1844 H 1 noname 0.0306 35 H7 -0.2905 -4.9944 -4.3724 H 1 noname 0.0306 36 H8 -4.0052 -4.6260 -1.6673 H 1 noname 0.0450 37 H9 -3.1212 -5.0066 -0.1615 H 1 noname 0.0450 38 H10 -4.4464 -6.7959 -2.1121 H 1 noname 0.0535 39 H11 1.5055 -5.0545 -1.5587 H 1 noname 0.2104 40 H12 -2.9885 -9.8142 -1.7573 H 1 noname 0.0398 41 H13 -4.5718 -9.2501 -1.1713 H 1 noname 0.0398 42 H14 -3.9737 -8.7257 -2.7637 H 1 noname 0.0398 43 H15 -6.4531 -7.7102 -1.5968 H 1 noname 0.0626 44 H16 -4.2704 -6.1547 1.6813 H 1 noname 0.0626 45 H17 -1.5397 -10.1916 -1.0832 H 1 noname 0.0639 46 H18 -2.1562 -6.5127 0.9779 H 1 noname 0.0639 47 H19 -8.2213 -8.3656 -0.1013 H 1 noname 0.0622 48 H20 -5.9888 -6.8668 3.1537 H 1 noname 0.0622 49 H21 -7.9754 -7.9810 2.3003 H 1 noname 0.0622 50 H22 -0.4062 -11.0140 0.8800 H 1 noname 0.0631 51 H23 -1.1087 -7.3648 2.8923 H 1 noname 0.0631 52 H24 0.1451 -7.8245 4.0782 H 1 noname 0.1313 53 H25 1.3908 -8.8975 5.8936 H 1 noname 0.0432 54 H26 1.8777 -10.1092 4.6840 H 1 noname 0.0432 55 H27 2.5556 -7.1343 4.5962 H 1 noname 0.0277 56 H28 3.0425 -8.3460 3.3867 H 1 noname 0.0277 57 H29 4.8714 -7.9202 5.0060 H 1 noname 0.0231 58 H30 3.7936 -8.3825 6.3449 H 1 noname 0.0231 59 H31 4.2805 -9.5942 5.1354 H 1 noname 0.0231 @BOND 1 7 1 1 2 1 39 1 3 2 25 2 4 3 6 1 5 3 8 1 6 3 10 1 7 11 4 1 8 4 13 1 9 4 14 1 10 5 25 1 11 5 26 1 12 5 52 1 13 6 7 1 14 6 29 1 15 6 30 1 16 7 9 1 17 7 31 1 18 8 9 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 36 1 25 10 37 1 26 11 12 1 27 11 38 1 28 12 15 2 29 12 16 1 30 13 17 2 31 13 18 1 32 14 40 1 33 14 41 1 34 14 42 1 35 15 19 1 36 15 43 1 37 16 20 2 38 16 44 1 39 17 22 1 40 17 45 1 41 18 23 2 42 18 46 1 43 19 21 2 44 19 47 1 45 20 21 1 46 20 48 1 47 21 49 1 48 22 24 2 49 22 50 1 50 23 24 1 51 23 51 1 52 24 25 1 53 26 27 1 54 26 53 1 55 26 54 1 56 27 28 1 57 27 55 1 58 27 56 1 59 28 57 1 60 28 58 1 61 28 59 1 @SUBSTRUCTURE 1 noname 1