@MOLECULE DB04485 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 0.8348 0.0607 -1.6895 O.2 1 noname -0.2798 2 C1 0.7792 0.7080 -0.6216 C.2 1 noname 0.0298 3 N1 0.2450 0.1515 0.5204 N.3 1 noname 0.0361 4 N2 1.2477 1.9939 -0.5487 N.3 1 noname 0.0797 5 C2 0.1700 0.8838 1.7006 C.2 1 noname -0.0377 6 C3 -0.2550 -1.1944 0.3943 C.3 1 noname 0.1250 7 C4 1.2029 2.7323 0.6127 C.2 1 noname 0.0638 8 C5 0.6571 2.2119 1.8166 C.2 1 noname 0.0437 9 O2 -1.6361 -1.1652 0.0223 O.3 1 noname -0.3538 10 C6 -0.1719 -2.1677 1.5928 C.3 1 noname 0.0167 11 O3 1.6567 3.8970 0.6075 O.2 1 noname -0.2887 12 C7 0.6022 2.9741 3.0606 C.3 1 noname -0.0339 13 C8 -1.9664 -2.5536 0.0937 C.3 1 noname 0.1087 14 C9 -1.2973 -3.1602 1.3327 C.3 1 noname 0.0864 15 C10 -3.4842 -2.7116 0.2049 C.3 1 noname 0.0721 16 O4 -0.7452 -4.4256 1.0007 O.3 1 noname -0.3900 17 O5 -4.1048 -2.1354 -0.9350 O.3 1 noname -0.3934 18 H1 1.6397 2.4122 -1.3802 H 1 noname 0.1418 19 H2 -0.2862 0.4002 2.5644 H 1 noname 0.0762 20 H3 0.4111 -1.5297 -0.4007 H 1 noname 0.0788 21 H4 0.7712 -2.7100 1.5263 H 1 noname 0.0335 22 H5 -0.4197 -1.6144 2.4986 H 1 noname 0.0335 23 H6 0.5649 2.2874 3.9062 H 1 noname 0.0282 24 H7 1.4895 3.6021 3.1414 H 1 noname 0.0282 25 H8 -0.2887 3.6021 3.0630 H 1 noname 0.0282 26 H9 -1.5934 -3.0025 -0.8268 H 1 noname 0.0655 27 H10 -1.9488 -3.3757 2.1796 H 1 noname 0.0629 28 H11 -3.7174 -3.7753 0.1564 H 1 noname 0.0591 29 H12 -3.8244 -2.1172 1.0528 H 1 noname 0.0591 30 H13 -0.5361 -4.9047 1.8059 H 1 noname 0.2105 31 H14 -4.4203 -2.8328 -1.5144 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 7 8 1 12 8 12 1 13 9 13 1 14 10 14 1 15 13 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 10 21 1 23 10 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 17 31 1 @SUBSTRUCTURE 1 noname 1