@MOLECULE 174414 68 72 1 SMALL USER_CHARGES @ATOM 1 S1 8.1376 4.6168 4.3102 S 1 noname -0.0651 2 O1 8.2727 5.6655 5.4978 O.2 1 noname -0.1943 3 O2 9.0673 3.3609 4.6039 O.2 1 noname -0.1943 4 N1 6.4900 4.0982 4.1827 N.3 1 noname 0.0029 5 C1 8.6443 5.3906 2.7660 C.3 1 noname 0.0602 6 C2 6.2860 3.4354 2.8956 C.3 1 noname 0.0381 7 C3 4.8971 2.9982 2.7880 C.2 1 noname -0.0379 8 C4 3.9440 3.8998 2.2178 C.2 1 noname -0.0439 9 C5 4.5591 1.6907 3.2581 C.2 1 noname -0.0439 10 C6 2.5881 3.4702 2.1231 C.2 1 noname -0.0311 11 C7 3.2008 1.2764 3.1496 C.2 1 noname -0.0311 12 C8 2.1974 2.1604 2.5916 C.2 1 noname -0.0290 13 C9 0.8169 1.8021 2.5134 C.2 1 noname 0.0303 14 N2 0.0095 2.3554 1.5374 N.2 1 noname -0.2032 15 C10 0.2217 0.9166 3.4723 C.2 1 noname -0.0091 16 C11 -1.3257 2.1252 1.4269 C.2 1 noname 0.0515 17 C12 -1.1380 0.6274 3.3870 C.2 1 noname -0.0133 18 N3 -2.1010 2.7543 0.4897 N.2 1 noname -0.2299 19 C13 -1.9113 1.2271 2.3588 C.2 1 noname -0.0106 20 C14 -3.4500 2.5294 0.3914 C.2 1 noname 0.0954 21 C15 -3.2912 1.0149 2.2137 C.2 1 noname 0.0567 22 N4 -3.9833 1.6516 1.2587 N.2 1 noname -0.2366 23 N5 -4.3508 3.1131 -0.4610 N.3 1 noname -0.0528 24 N6 -4.0362 0.3097 3.0365 N.3 1 noname -0.0852 25 C16 -4.3113 4.5501 -0.6672 C.3 1 noname 0.0380 26 C17 -5.4479 2.3092 -1.0015 C.3 1 noname 0.0299 27 C18 -4.2376 -1.0897 2.8136 C.3 1 noname 0.0365 28 C19 -4.7570 1.0884 3.9875 C.3 1 noname 0.0284 29 C20 -5.7304 5.2011 -0.5717 C.3 1 noname 0.0625 30 C21 -3.7225 4.9269 -2.0365 C.3 1 noname -0.0468 31 C22 -6.8216 2.9206 -0.5937 C.3 1 noname 0.0600 32 C23 -5.6791 -1.5456 3.2427 C.3 1 noname 0.0625 33 C24 -3.1952 -1.8866 3.6006 C.3 1 noname -0.0469 34 C25 -6.2790 0.8867 3.6780 C.3 1 noname 0.0599 35 O3 -6.7860 4.3013 -0.1129 O.3 1 noname -0.3783 36 O4 -6.6911 -0.4813 3.3175 O.3 1 noname -0.3783 37 H1 5.7049 4.1766 4.8132 H 1 noname 0.1442 38 H2 8.8844 4.6188 2.0346 H 1 noname 0.0440 39 H3 7.8321 6.0107 2.3867 H 1 noname 0.0440 40 H4 9.5234 6.0107 2.9417 H 1 noname 0.0440 41 H5 6.4383 4.1907 2.1246 H 1 noname 0.0492 42 H6 6.8993 2.5343 2.9045 H 1 noname 0.0492 43 H7 4.2427 4.8870 1.8652 H 1 noname 0.0626 44 H8 5.3135 1.0303 3.6857 H 1 noname 0.0626 45 H9 1.8485 4.1446 1.6916 H 1 noname 0.0629 46 H10 2.9281 0.2792 3.4949 H 1 noname 0.0629 47 H11 0.8065 0.4605 4.2712 H 1 noname 0.0645 48 H12 -1.5875 -0.0538 4.1095 H 1 noname 0.0632 49 H13 -3.6514 4.8607 0.1428 H 1 noname 0.0493 50 H14 -5.3593 2.3880 -2.0851 H 1 noname 0.0459 51 H15 -5.3617 1.3367 -0.5170 H 1 noname 0.0459 52 H16 -4.0898 -1.1991 1.7392 H 1 noname 0.0492 53 H17 -4.5343 0.6493 4.9599 H 1 noname 0.0459 54 H18 -4.4908 2.1256 3.7840 H 1 noname 0.0459 55 H19 -5.6767 5.9686 0.2004 H 1 noname 0.0582 56 H20 -6.0265 5.4682 -1.5861 H 1 noname 0.0582 57 H21 -3.4839 4.0196 -2.5915 H 1 noname 0.0247 58 H22 -4.4507 5.5141 -2.5960 H 1 noname 0.0247 59 H23 -2.8155 5.5141 -1.8929 H 1 noname 0.0247 60 H24 -7.4234 2.9704 -1.5012 H 1 noname 0.0580 61 H25 -7.1757 2.3492 0.2643 H 1 noname 0.0580 62 H26 -6.0463 -2.2054 2.4567 H 1 noname 0.0582 63 H27 -5.6010 -1.9092 4.2673 H 1 noname 0.0582 64 H28 -3.3676 -1.7548 4.6688 H 1 noname 0.0247 65 H29 -3.2783 -2.9434 3.3469 H 1 noname 0.0247 66 H30 -2.1972 -1.5294 3.3469 H 1 noname 0.0247 67 H31 -6.8142 1.0896 4.6056 H 1 noname 0.0580 68 H32 -6.4948 1.4730 2.7848 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 15 47 1 52 17 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 @SUBSTRUCTURE 1 noname 1