@MOLECULE DB02161 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7289 -3.8248 -2.1773 O.2 1 noname -0.2415 2 C1 0.0978 -3.1245 -2.8007 C.2 1 noname 0.1584 3 O2 0.5243 -1.9560 -2.2760 O.3 1 noname -0.1950 4 C2 0.6021 -3.5702 -4.0963 C.3 1 noname 0.1646 5 C3 0.0338 -1.5225 -1.0159 C.3 1 noname 0.0704 6 O3 0.2739 -2.6087 -5.0883 O.3 1 noname -0.3778 7 C4 -0.0064 -4.8519 -4.4407 C.2 1 noname -0.0383 8 C5 -0.6897 -0.1414 -1.1837 C.3 1 noname -0.0103 9 C6 1.1835 -1.6113 0.0527 C.3 1 noname -0.0103 10 C7 0.7948 -5.9692 -4.6449 C.2 1 noname -0.0463 11 C8 -1.3871 -4.9548 -4.5643 C.2 1 noname -0.0463 12 C9 -0.5611 0.8108 0.0603 C.3 1 noname 0.0121 13 C10 1.1513 -0.4466 1.1140 C.3 1 noname 0.0121 14 C11 0.2154 -7.1894 -4.9728 C.2 1 noname -0.0577 15 C12 -1.9665 -6.1750 -4.8922 C.2 1 noname -0.0577 16 N1 0.8652 0.8710 0.4781 N.3 1 noname -0.3002 17 C13 -1.2138 0.1708 1.2987 C.3 1 noname -0.0359 18 C14 -0.0590 -0.5067 2.0611 C.3 1 noname -0.0359 19 C15 -1.1652 -7.2923 -5.0964 C.2 1 noname -0.0609 20 C16 1.0395 1.9361 1.4643 C.3 1 noname -0.0127 21 H1 1.6876 -3.6649 -4.0656 H 1 noname 0.0762 22 H2 -0.7310 -2.2390 -0.7162 H 1 noname 0.0610 23 H3 -0.0043 -1.7936 -4.6642 H 1 noname 0.2116 24 H4 -0.1735 0.3648 -1.9994 H 1 noname 0.0309 25 H5 -1.7512 -0.3733 -1.2712 H 1 noname 0.0309 26 H6 1.0005 -2.5296 0.6107 H 1 noname 0.0309 27 H7 2.1142 -1.4861 -0.5007 H 1 noname 0.0309 28 H8 1.8775 -5.8885 -4.5480 H 1 noname 0.0626 29 H9 -2.0154 -4.0786 -4.4042 H 1 noname 0.0626 30 H10 -0.9715 1.7859 -0.2022 H 1 noname 0.0468 31 H11 2.1199 -0.5081 1.6101 H 1 noname 0.0468 32 H12 0.8438 -8.0656 -5.1329 H 1 noname 0.0622 33 H13 -3.0492 -6.2557 -4.9891 H 1 noname 0.0622 34 H14 -1.5959 0.9770 1.9249 H 1 noname 0.0283 35 H15 -1.8855 -0.6137 0.9502 H 1 noname 0.0283 36 H16 -0.3216 -1.5562 2.1937 H 1 noname 0.0283 37 H17 0.1712 0.1114 2.9290 H 1 noname 0.0283 38 H18 -1.6196 -8.2492 -5.3535 H 1 noname 0.0622 39 H19 0.9709 1.5167 2.4681 H 1 noname 0.0394 40 H20 2.0171 2.3991 1.3301 H 1 noname 0.0394 41 H21 0.2605 2.6866 1.3301 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 11 15 2 15 12 16 1 16 12 17 1 17 13 18 1 18 13 16 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 18 1 23 4 21 1 24 5 22 1 25 6 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 @SUBSTRUCTURE 1 noname 1