@MOLECULE DB02857 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 2.1261 -2.7344 -2.2516 O.2 1 noname -0.2752 2 C1 2.0771 -1.4868 -2.3111 C.2 1 noname 0.0884 3 N1 2.2964 -0.8165 -3.4905 N.3 1 noname 0.0507 4 C2 1.7940 -0.7054 -1.1686 C.2 1 noname 0.0955 5 C3 2.2614 0.5505 -3.6214 C.2 1 noname -0.0771 6 N2 1.5070 -1.0182 0.1031 N.2 1 noname -0.1979 7 C4 1.7849 0.6758 -1.3176 C.2 1 noname 0.0402 8 N3 2.0113 1.3084 -2.5162 N.2 1 noname -0.2033 9 N4 2.4693 1.1279 -4.8126 N.3 1 noname -0.1233 10 C5 1.3395 0.1552 0.7568 C.2 1 noname -0.0199 11 N5 1.5219 1.1826 -0.1036 N.3 1 noname 0.0264 12 C6 1.5108 2.5471 0.2781 C.3 1 noname 0.1590 13 O2 2.7733 3.1441 0.0235 O.3 1 noname -0.3483 14 C7 0.4985 3.4113 -0.4680 C.3 1 noname 0.1258 15 C8 2.5148 4.5105 0.2925 C.3 1 noname 0.1117 16 O3 -0.7579 3.3437 0.1902 O.3 1 noname -0.3857 17 C9 1.1119 4.7947 -0.2541 C.3 1 noname 0.1126 18 C10 3.5356 5.3779 -0.4467 C.3 1 noname 0.0722 19 O4 0.3583 5.5010 0.7203 O.3 1 noname -0.3873 20 O5 4.8445 5.0481 -0.0059 O.3 1 noname -0.3934 21 H1 2.4963 -1.3643 -4.3152 H 1 noname 0.1400 22 H2 1.6859 1.3455 -5.4119 H 1 noname 0.1268 23 H3 3.4093 1.3455 -5.1112 H 1 noname 0.1268 24 H4 1.0952 0.2571 1.8141 H 1 noname 0.1016 25 H5 1.3089 2.4724 1.3466 H 1 noname 0.0853 26 H6 0.2645 3.1253 -1.4935 H 1 noname 0.0674 27 H7 2.6003 4.6591 1.3690 H 1 noname 0.0656 28 H8 -0.6220 3.3510 1.1406 H 1 noname 0.2107 29 H9 1.0877 5.4402 -1.1321 H 1 noname 0.0657 30 H10 3.5073 5.1071 -1.5022 H 1 noname 0.0591 31 H11 3.3796 6.4137 -0.1455 H 1 noname 0.0591 32 H12 0.6416 5.2354 1.5983 H 1 noname 0.2106 33 H13 4.8670 5.0424 0.9538 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 8 1 12 10 11 1 13 12 11 1 14 12 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 15 17 1 21 17 19 1 22 18 20 1 23 3 21 1 24 9 22 1 25 9 23 1 26 10 24 1 27 12 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 20 33 1 @SUBSTRUCTURE 1 noname 1