@MOLECULE DB01041 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 1.6631 0.6807 -4.2593 O.2 1 noname -0.2832 2 C1 2.3666 0.7043 -3.2263 C.2 1 noname 0.0883 3 N1 3.7320 1.3175 -3.0801 N.3 1 noname 0.0786 4 C2 2.0012 0.1021 -1.8304 C.3 1 noname 0.0999 5 C3 4.8750 0.4873 -2.5531 C.2 1 noname 0.0804 6 N2 0.6075 -0.0300 -1.3551 N.3 1 noname 0.0877 7 C4 2.9688 -1.0831 -1.5646 C.3 1 noname -0.0198 8 O2 6.0641 0.7451 -2.8396 O.2 1 noname -0.2894 9 C5 4.4889 -0.7206 -1.6233 C.3 1 noname 0.0236 10 C6 -0.4222 -0.4748 -2.3228 C.2 1 noname 0.0652 11 C7 0.1838 1.1436 -0.5313 C.2 1 noname 0.0652 12 O3 -0.3398 -1.3085 -3.2505 O.2 1 noname -0.2856 13 C8 -1.5409 0.3182 -1.8985 C.2 1 noname 0.0299 14 O4 0.8613 1.8641 0.2331 O.2 1 noname -0.2856 15 C9 -1.2256 1.2189 -0.8598 C.2 1 noname 0.0299 16 C10 -2.8408 0.1965 -2.4480 C.2 1 noname -0.0028 17 C11 -2.2191 2.0508 -0.2667 C.2 1 noname -0.0028 18 C12 -3.8413 1.0260 -1.8678 C.2 1 noname -0.0291 19 C13 -3.5404 1.9274 -0.7969 C.2 1 noname -0.0291 20 H1 3.8808 2.2835 -3.3349 H 1 noname 0.1400 21 H2 2.0692 0.9044 -1.0958 H 1 noname 0.0574 22 H3 2.7775 -1.3889 -0.5360 H 1 noname 0.0293 23 H4 2.8004 -1.7843 -2.3819 H 1 noname 0.0293 24 H5 4.9747 -1.5921 -2.0623 H 1 noname 0.0361 25 H6 4.7474 -0.4039 -0.6129 H 1 noname 0.0361 26 H7 -3.0574 -0.4915 -3.2651 H 1 noname 0.0630 27 H8 -1.9826 2.7401 0.5439 H 1 noname 0.0630 28 H9 -4.8598 0.9697 -2.2519 H 1 noname 0.0622 29 H10 -4.3392 2.5363 -0.3736 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 13 16 1 17 13 15 2 18 15 17 1 19 16 18 2 20 17 19 2 21 18 19 1 22 3 20 1 23 4 21 1 24 7 22 1 25 7 23 1 26 9 24 1 27 9 25 1 28 16 26 1 29 17 27 1 30 18 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1