@MOLECULE DB07198 28 30 1 SMALL USER_CHARGES @ATOM 1 O1 1.3980 0.3361 -0.0149 O.3 1 noname -0.3555 2 C1 0.0655 0.1218 0.0225 C.2 1 noname 0.0466 3 C2 1.6146 1.6697 0.1271 C.2 1 noname 0.0617 4 C3 -0.6620 -1.0962 -0.0728 C.2 1 noname 0.0551 5 C4 -0.5831 1.3697 0.1542 C.2 1 noname 0.0204 6 C5 2.8659 2.2746 0.1452 C.2 1 noname -0.0394 7 C6 0.3986 2.3454 0.2521 C.2 1 noname 0.0071 8 C7 -0.0613 -2.2335 -0.1951 C.1 1 noname 0.0796 9 C8 -2.0943 -1.0054 -0.0268 C.2 1 noname 0.0282 10 C9 -1.9977 1.4925 0.1119 C.2 1 noname 0.0054 11 C10 3.9196 1.7133 -0.5666 C.2 1 noname -0.0189 12 C11 3.0636 3.4408 0.8753 C.2 1 noname -0.0189 13 N1 0.4725 -3.2440 -0.3039 N.1 1 noname -0.1803 14 C12 -2.7539 0.2735 0.0358 C.2 1 noname 0.0215 15 C13 5.1710 2.3182 -0.5484 C.2 1 noname -0.0227 16 C14 4.3149 4.0457 0.8935 C.2 1 noname -0.0227 17 O2 -4.1028 0.3275 0.0228 O.3 1 noname -0.2838 18 C15 5.3686 3.4844 0.1816 C.2 1 noname 0.0113 19 O3 6.5839 4.0719 0.1993 O.3 1 noname -0.2848 20 H1 0.2469 3.4151 0.3966 H 1 noname 0.0657 21 H2 -2.6886 -1.9191 -0.0396 H 1 noname 0.0664 22 H3 -2.4776 2.4708 0.1365 H 1 noname 0.0657 23 H4 3.7646 0.7988 -1.1391 H 1 noname 0.0630 24 H5 2.2373 3.8810 1.4335 H 1 noname 0.0630 25 H6 5.9972 1.8780 -1.1067 H 1 noname 0.0650 26 H7 4.4699 4.9603 1.4660 H 1 noname 0.0650 27 H8 -4.4312 0.3407 0.9248 H 1 noname 0.2181 28 H9 6.8614 4.2060 1.1085 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 9 1 9 5 10 2 10 5 7 1 11 6 11 2 12 6 12 1 13 8 13 3 14 9 14 2 15 10 14 1 16 11 15 1 17 12 16 2 18 14 17 1 19 15 18 2 20 16 18 1 21 18 19 1 22 7 20 1 23 9 21 1 24 10 22 1 25 11 23 1 26 12 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 19 28 1 @SUBSTRUCTURE 1 noname 1