@MOLECULE DB01951 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 -6.5397 -7.0852 0.4304 O.2 1 noname -0.2699 2 C1 -5.7964 -6.0995 0.6402 C.2 1 noname 0.0957 3 N1 -5.6652 -5.5585 1.9228 N.3 1 noname -0.0382 4 C2 -5.2109 -5.7086 -0.5309 C.2 1 noname 0.1819 5 C3 -4.7806 -4.5940 2.4898 C.3 1 noname 0.1034 6 C4 -6.4722 -6.0255 2.9983 C.3 1 noname 0.0072 7 O2 -4.7627 -4.6079 -0.7994 O.2 1 noname -0.2645 8 C5 -5.1114 -6.7225 -1.5767 C.3 1 noname 0.0323 9 C6 -3.5208 -4.3322 1.7589 C.2 1 noname 0.1493 10 C7 -4.4140 -5.1297 3.8807 C.3 1 noname -0.0262 11 C8 -5.5545 -6.0831 4.2239 C.3 1 noname -0.0378 12 C9 -3.7882 -7.4769 -1.4314 C.3 1 noname -0.0435 13 C10 -5.1655 -6.0473 -2.9486 C.3 1 noname -0.0524 14 C11 -6.2761 -7.7060 -1.4461 C.3 1 noname -0.0524 15 O3 -2.8375 -5.2869 1.3129 O.2 1 noname -0.2476 16 O4 -3.2595 -3.0168 1.4902 O.3 1 noname -0.2020 17 C12 -2.6235 -6.4934 -1.5621 C.3 1 noname -0.0644 18 C13 -2.4517 -2.6040 0.3864 C.3 1 noname 0.0568 19 C14 -1.6806 -1.3481 0.7155 C.3 1 noname -0.0248 20 C15 -0.8870 -1.0399 -0.5568 C.3 1 noname -0.0241 21 C16 -0.1052 0.1739 -0.3601 C.2 1 noname -0.0199 22 C17 1.2177 0.0889 0.1672 C.2 1 noname 0.0016 23 C18 -0.6839 1.4491 -0.6476 C.2 1 noname -0.0369 24 N2 1.8709 1.2751 0.4053 N.2 1 noname -0.2529 25 C19 0.0192 2.6573 -0.3904 C.2 1 noname -0.0255 26 C20 1.3277 2.5198 0.1555 C.2 1 noname -0.0028 27 H1 -5.3394 -3.6608 2.4197 H 1 noname 0.0580 28 H2 -7.2305 -5.2607 3.1663 H 1 noname 0.0436 29 H3 -6.7708 -7.0410 2.7382 H 1 noname 0.0436 30 H4 -3.5029 -5.7204 3.7848 H 1 noname 0.0288 31 H5 -4.4523 -4.2972 4.5832 H 1 noname 0.0288 32 H6 -6.0975 -5.6630 5.0705 H 1 noname 0.0280 33 H7 -5.1407 -7.0896 4.2870 H 1 noname 0.0280 34 H8 -3.7583 -7.8666 -0.4140 H 1 noname 0.0274 35 H9 -3.7204 -8.1593 -2.2787 H 1 noname 0.0274 36 H10 -5.1962 -6.8091 -3.7276 H 1 noname 0.0240 37 H11 -6.0587 -5.4258 -3.0127 H 1 noname 0.0240 38 H12 -4.2801 -5.4258 -3.0828 H 1 noname 0.0240 39 H13 -6.4856 -7.8830 -0.3911 H 1 noname 0.0240 40 H14 -7.1604 -7.2879 -1.9270 H 1 noname 0.0240 41 H15 -6.0120 -8.6479 -1.9270 H 1 noname 0.0240 42 H16 -2.2798 -6.2032 -0.5692 H 1 noname 0.0231 43 H17 -1.8062 -6.9681 -2.1051 H 1 noname 0.0231 44 H18 -2.9546 -5.6081 -2.1051 H 1 noname 0.0231 45 H19 -1.7256 -3.4043 0.2435 H 1 noname 0.0573 46 H20 -3.1537 -2.3564 -0.4098 H 1 noname 0.0573 47 H21 -2.4040 -0.5465 0.8642 H 1 noname 0.0293 48 H22 -0.9703 -1.5945 1.5047 H 1 noname 0.0293 49 H23 -0.1628 -1.8425 -0.6964 H 1 noname 0.0317 50 H24 -1.6037 -0.8093 -1.3450 H 1 noname 0.0317 51 H25 1.7159 -0.8564 0.3823 H 1 noname 0.0842 52 H26 -1.6858 1.5016 -1.0736 H 1 noname 0.0626 53 H27 -0.4197 3.6328 -0.5997 H 1 noname 0.0638 54 H28 1.9329 3.3955 0.3898 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 8 12 1 12 8 13 1 13 8 14 1 14 9 15 2 15 9 16 1 16 10 11 1 17 12 17 1 18 16 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 2 23 21 23 1 24 22 24 1 25 23 25 2 26 24 26 2 27 25 26 1 28 5 27 1 29 6 28 1 30 6 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 13 38 1 40 14 39 1 41 14 40 1 42 14 41 1 43 17 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 19 48 1 50 20 49 1 51 20 50 1 52 22 51 1 53 23 52 1 54 25 53 1 55 26 54 1 @SUBSTRUCTURE 1 noname 1