@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3947 27 29 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3397 0.9536 -0.5200 O.3 1 noname -0.2736 2 C1 -2.9986 0.9696 -0.3450 C.2 1 noname 0.0452 3 C2 -2.3997 2.0257 0.3760 C.2 1 noname 0.0434 4 C3 -2.2067 -0.0673 -0.8760 C.2 1 noname 0.0305 5 O2 -3.1697 3.0098 0.8901 O.3 1 noname -0.2736 6 C4 -1.0046 2.0607 0.5681 C.2 1 noname 0.0103 7 C5 -0.8186 -0.0173 -0.6749 C.2 1 noname 0.0079 8 C6 -0.2167 1.0298 0.0211 C.2 1 noname -0.0481 9 N1 0.1203 -0.8863 -1.0639 N.2 1 noname -0.2441 10 N2 1.1123 0.7898 0.0441 N.3 1 noname -0.0257 11 C7 1.2833 -0.3812 -0.6128 C.2 1 noname -0.0361 12 C8 2.1153 1.5449 0.5982 C.2 1 noname -0.0236 13 C9 2.1222 2.9540 0.4843 C.2 1 noname -0.0551 14 C10 3.1883 0.9259 1.2813 C.2 1 noname -0.0551 15 C11 3.1552 3.7211 1.0473 C.2 1 noname -0.0619 16 C12 4.2243 1.6900 1.8454 C.2 1 noname -0.0619 17 C13 4.2073 3.0891 1.7304 C.2 1 noname -0.0854 18 H1 -4.6757 0.1866 -1.0310 H 1 noname 0.2183 19 H2 -2.6297 -0.8393 -1.3910 H 1 noname 0.0674 20 H3 -4.1269 2.8978 0.7051 H 1 noname 0.2183 21 H4 -0.5807 2.8188 1.1021 H 1 noname 0.0671 22 H5 2.1863 -0.8322 -0.7678 H 1 noname 0.1019 23 H6 1.3772 3.4301 -0.0246 H 1 noname 0.0642 24 H7 3.2142 -0.0900 1.3794 H 1 noname 0.0642 25 H8 3.1442 4.7372 0.9564 H 1 noname 0.0623 26 H9 4.9883 1.2280 2.3394 H 1 noname 0.0623 27 H10 4.9583 3.6452 2.1385 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 18 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 2 8 4 19 1 9 5 20 1 10 6 8 2 11 6 21 1 12 7 9 1 13 7 8 1 14 8 10 1 15 9 11 2 16 10 12 1 17 10 11 1 18 11 22 1 19 12 13 2 20 12 14 1 21 13 15 1 22 13 23 1 23 14 16 2 24 14 24 1 25 15 17 2 26 15 25 1 27 16 17 1 28 16 26 1 29 17 27 1 @SUBSTRUCTURE 1 noname 1