@MOLECULE DB01823 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 3.1390 0.8836 -0.6894 O.2 1 noname -0.2839 2 C1 1.9670 0.6614 -0.3157 C.2 1 noname 0.0113 3 N1 0.7576 1.1197 -0.9930 N.3 1 noname 0.0897 4 N2 1.5782 -0.1079 0.8835 N.3 1 noname -0.0398 5 C2 -0.3087 0.8148 -0.0538 C.2 1 noname 0.1104 6 C3 0.1656 -0.4442 0.6725 C.3 1 noname 0.2307 7 O2 -1.3757 1.4421 0.1212 O.2 1 noname -0.2704 8 O3 0.0551 -1.6140 -0.2088 O.3 1 noname -0.3407 9 C4 -0.6694 -0.4844 2.0076 C.3 1 noname 0.1343 10 C5 -0.0959 -2.9150 0.4185 C.3 1 noname 0.1122 11 O4 0.1895 -0.7991 3.0938 O.3 1 noname -0.3851 12 C6 -1.7962 -1.5509 1.9122 C.3 1 noname 0.1132 13 C7 -1.3294 -2.9326 1.3734 C.3 1 noname 0.1112 14 C8 -0.2716 -3.9845 -0.6614 C.3 1 noname 0.0722 15 O5 -2.8486 -1.0560 1.0973 O.3 1 noname -0.3873 16 O6 -1.0706 -3.8034 2.4649 O.3 1 noname -0.3874 17 O7 0.8695 -3.9959 -1.5064 O.3 1 noname -0.3934 18 H1 0.6771 1.5496 -1.9034 H 1 noname 0.1415 19 H2 2.1540 -0.3515 1.6767 H 1 noname 0.1359 20 H3 -1.0825 0.4926 2.2585 H 1 noname 0.0680 21 H4 0.8299 -3.0723 0.9719 H 1 noname 0.0657 22 H5 0.2586 -1.7526 3.1812 H 1 noname 0.2107 23 H6 -2.2233 -1.6926 2.9050 H 1 noname 0.0658 24 H7 -2.1655 -3.3637 0.8228 H 1 noname 0.0657 25 H8 -0.2817 -4.9589 -0.1731 H 1 noname 0.0591 26 H9 -1.1032 -3.6862 -1.2999 H 1 noname 0.0591 27 H10 -3.5558 -0.7235 1.6549 H 1 noname 0.2106 28 H11 -1.1403 -4.7146 2.1708 H 1 noname 0.2106 29 H12 1.6652 -4.0039 -0.9695 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 2 7 5 6 1 8 6 8 1 9 6 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 10 14 1 15 12 15 1 16 12 13 1 17 13 16 1 18 14 17 1 19 3 18 1 20 4 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @SUBSTRUCTURE 1 noname 1