@MOLECULE DB02804 80 84 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1554 1.9358 0.8368 O.2 1 noname -0.2827 2 C1 0.7270 1.3012 1.4542 C.2 1 noname -0.0119 3 N1 1.3635 0.0570 0.9473 N.3 1 noname -0.0495 4 N2 1.2593 1.6995 2.7725 N.3 1 noname -0.0480 5 N3 2.7168 0.2383 0.5736 N.3 1 noname -0.1822 6 C2 0.6885 -1.1770 0.8488 C.3 1 noname 0.0479 7 C3 2.5555 2.3825 2.6137 C.3 1 noname 0.0501 8 C4 0.6196 1.4607 4.0061 C.3 1 noname 0.0327 9 C5 3.6941 0.2162 1.6878 C.3 1 noname 0.0419 10 C6 3.0872 -0.7687 -0.4195 C.3 1 noname 0.0391 11 C7 0.8514 -1.9216 2.0940 C.2 1 noname -0.0510 12 C8 3.7861 1.4526 2.6201 C.3 1 noname 0.0846 13 C9 2.5441 3.2044 1.3233 C.3 1 noname -0.0091 14 C10 1.4816 0.6387 4.8504 C.2 1 noname -0.0516 15 C11 2.2344 -0.6284 -1.5962 C.2 1 noname -0.0481 16 C12 -0.2652 -2.2833 2.8387 C.2 1 noname -0.0142 17 C13 2.1231 -2.2687 2.5349 C.2 1 noname -0.0552 18 O2 4.9479 2.2029 2.2981 O.3 1 noname -0.3899 19 C14 1.4756 4.1972 1.3881 C.2 1 noname -0.0542 20 C15 1.0614 0.2707 6.1232 C.2 1 noname -0.0146 21 C16 2.7227 0.2240 4.3813 C.2 1 noname -0.0556 22 C17 2.4006 -1.4819 -2.6807 C.2 1 noname -0.0528 23 C18 1.2564 0.3586 -1.6321 C.2 1 noname -0.0528 24 C19 -0.1101 -2.9922 4.0242 C.2 1 noname 0.0257 25 C20 2.2782 -2.9776 3.7205 C.2 1 noname -0.0216 26 C21 1.2689 5.0664 0.3232 C.2 1 noname -0.0568 27 C22 0.6650 4.2733 2.5147 C.2 1 noname -0.0568 28 C23 1.8821 -0.5119 6.9269 C.2 1 noname 0.0256 29 C24 3.5434 -0.5586 5.1851 C.2 1 noname -0.0217 30 C25 1.5887 -1.3484 -3.8010 C.2 1 noname -0.0594 31 C26 0.4445 0.4922 -2.7524 C.2 1 noname -0.0594 32 O3 -1.1946 -3.3436 4.7474 O.3 1 noname -0.2673 33 C27 1.1616 -3.3394 4.4651 C.2 1 noname 0.0240 34 C28 0.2516 6.0116 0.3849 C.2 1 noname -0.0604 35 C29 -0.3523 5.2185 2.5764 C.2 1 noname -0.0604 36 O4 1.4739 -0.8692 8.1632 O.3 1 noname -0.2673 37 C30 3.1231 -0.9265 6.4579 C.2 1 noname 0.0239 38 C31 0.6107 -0.3613 -3.8369 C.2 1 noname -0.0613 39 C32 -1.4956 -2.3152 5.6792 C.3 1 noname 0.0424 40 O5 1.3122 -4.0279 5.6165 O.3 1 noname -0.2760 41 C33 -0.5590 6.0876 1.5115 C.2 1 noname -0.0616 42 C34 1.8912 0.1116 9.1014 C.3 1 noname 0.0424 43 O6 3.9203 -1.6866 7.2385 O.3 1 noname -0.2760 44 H1 -0.3701 -0.9369 0.7492 H 1 noname 0.0502 45 H2 1.1960 -1.7389 0.0647 H 1 noname 0.0502 46 H3 2.6164 3.0083 3.5041 H 1 noname 0.0503 47 H4 0.5209 2.4323 4.4901 H 1 noname 0.0486 48 H5 -0.2694 0.8725 3.7782 H 1 noname 0.0486 49 H6 3.3516 -0.6047 2.3178 H 1 noname 0.0473 50 H7 4.6594 0.1518 1.1856 H 1 noname 0.0473 51 H8 4.1035 -0.5376 -0.7386 H 1 noname 0.0496 52 H9 2.8612 -1.7410 0.0182 H 1 noname 0.0496 53 H10 3.9163 1.0934 3.6410 H 1 noname 0.0631 54 H11 3.4758 3.7689 1.2843 H 1 noname 0.0333 55 H12 2.2796 2.5322 0.5071 H 1 noname 0.0333 56 H13 -1.2624 -2.0111 2.4929 H 1 noname 0.0654 57 H14 2.9987 -1.9851 1.9510 H 1 noname 0.0626 58 H15 5.3822 2.4833 3.1071 H 1 noname 0.2105 59 H16 0.0882 0.5959 6.4910 H 1 noname 0.0654 60 H17 3.0522 0.5125 3.3832 H 1 noname 0.0626 61 H18 3.1675 -2.2560 -2.6526 H 1 noname 0.0626 62 H19 1.1261 1.0279 -0.7817 H 1 noname 0.0626 63 H20 3.2754 -3.2499 4.0662 H 1 noname 0.0651 64 H21 1.9046 5.0067 -0.5602 H 1 noname 0.0625 65 H22 0.8270 3.5918 3.3498 H 1 noname 0.0625 66 H23 4.5166 -0.8838 4.8172 H 1 noname 0.0651 67 H24 1.7190 -2.0177 -4.6514 H 1 noname 0.0622 68 H25 -0.3224 1.2662 -2.7805 H 1 noname 0.0622 69 H26 0.0896 6.6931 -0.4501 H 1 noname 0.0622 70 H27 -0.9880 5.2782 3.4598 H 1 noname 0.0622 71 H28 -0.0260 -0.2566 -4.7154 H 1 noname 0.0622 72 H29 -1.3832 -2.6992 6.6931 H 1 noname 0.0535 73 H30 -0.8132 -1.4785 5.5299 H 1 noname 0.0535 74 H31 -2.5214 -1.9785 5.5299 H 1 noname 0.0535 75 H32 1.2880 -4.9696 5.4318 H 1 noname 0.2183 76 H33 -1.3567 6.8289 1.5599 H 1 noname 0.0622 77 H34 1.7322 -0.2622 10.1128 H 1 noname 0.0535 78 H35 2.9498 0.3266 8.9557 H 1 noname 0.0535 79 H36 1.3119 1.0234 8.9557 H 1 noname 0.0535 80 H37 3.7304 -1.5056 8.1620 H 1 noname 0.2183 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 9 12 1 15 10 15 1 16 11 16 2 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 2 21 14 21 1 22 15 22 2 23 15 23 1 24 16 24 1 25 17 25 2 26 19 26 2 27 19 27 1 28 20 28 1 29 21 29 2 30 22 30 1 31 23 31 2 32 24 32 1 33 24 33 2 34 25 33 1 35 26 34 1 36 27 35 2 37 28 36 1 38 28 37 2 39 29 37 1 40 30 38 2 41 31 38 1 42 32 39 1 43 33 40 1 44 34 41 2 45 35 41 1 46 36 42 1 47 37 43 1 48 6 44 1 49 6 45 1 50 7 46 1 51 8 47 1 52 8 48 1 53 9 49 1 54 9 50 1 55 10 51 1 56 10 52 1 57 12 53 1 58 13 54 1 59 13 55 1 60 16 56 1 61 17 57 1 62 18 58 1 63 20 59 1 64 21 60 1 65 22 61 1 66 23 62 1 67 25 63 1 68 26 64 1 69 27 65 1 70 29 66 1 71 30 67 1 72 31 68 1 73 34 69 1 74 35 70 1 75 38 71 1 76 39 72 1 77 39 73 1 78 39 74 1 79 40 75 1 80 41 76 1 81 42 77 1 82 42 78 1 83 42 79 1 84 43 80 1 @SUBSTRUCTURE 1 noname 1