@MOLECULE DB01219 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 3.9705 2.2031 -2.3206 O.2 1 noname -0.1447 2 N1 3.0220 1.8723 -2.9106 N.2 1 noname -0.0141 3 O2 2.9607 2.0511 -4.1614 O.3 1 noname -0.1447 4 C1 2.0226 1.3173 -2.2811 C.2 1 noname 0.0446 5 C2 1.7873 1.6841 -0.9182 C.2 1 noname 0.0353 6 C3 1.2153 0.3723 -2.9852 C.2 1 noname 0.0353 7 C4 0.7146 1.0417 -0.2216 C.2 1 noname -0.0029 8 C5 0.1456 -0.2576 -2.2748 C.2 1 noname -0.0029 9 C6 -0.0851 0.0430 -0.8863 C.2 1 noname 0.0057 10 C7 -1.0384 -0.7707 -0.2058 C.2 1 noname 0.0575 11 O3 -1.9651 -1.5243 -0.8405 O.3 1 noname -0.3539 12 C8 -1.1178 -1.0440 1.1742 C.2 1 noname 0.0094 13 C9 -2.5880 -2.2522 0.1031 C.2 1 noname 0.0541 14 C10 -2.1062 -1.9918 1.3769 C.2 1 noname 0.0170 15 C11 -3.5437 -3.1853 -0.1104 C.2 1 noname 0.0610 16 N2 -3.6641 -3.7552 -1.2470 N.2 1 noname -0.2460 17 N3 -4.5098 -4.6440 -1.5479 N.3 1 noname 0.0783 18 C12 -4.4158 -5.3013 -2.7842 C.2 1 noname 0.0510 19 C13 -5.7173 -4.9796 -0.8874 C.3 1 noname 0.1038 20 O4 -3.4518 -5.8966 -3.3122 O.2 1 noname -0.2722 21 N4 -5.7762 -5.0854 -3.2734 N.3 1 noname 0.0896 22 C14 -6.6370 -5.2135 -2.0836 C.2 1 noname 0.0950 23 O5 -7.8619 -5.4615 -2.0591 O.2 1 noname -0.2823 24 H1 2.4079 2.4319 -0.4245 H 1 noname 0.0647 25 H2 1.4095 0.1391 -4.0321 H 1 noname 0.0647 26 H3 0.5071 1.3127 0.8136 H 1 noname 0.0630 27 H4 -0.4962 -0.9697 -2.7935 H 1 noname 0.0630 28 H5 -0.5111 -0.5937 1.9598 H 1 noname 0.0651 29 H6 -2.4298 -2.4311 2.3205 H 1 noname 0.0651 30 H7 -4.2458 -3.4907 0.6654 H 1 noname 0.0881 31 H8 -5.5538 -5.9201 -0.3613 H 1 noname 0.0554 32 H9 -6.0475 -4.0980 -0.3381 H 1 noname 0.0554 33 H10 -6.0590 -4.8907 -4.2232 H 1 noname 0.1415 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 14 2 17 15 16 2 18 16 17 1 19 17 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 21 22 1 25 22 23 2 26 5 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 19 31 1 34 19 32 1 35 21 33 1 @SUBSTRUCTURE 1 noname 1