@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3841 28 30 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4569 1.6435 -2.8557 O.2 1 noname -0.2569 2 C1 -4.3308 1.1095 -2.9627 C.2 1 noname 0.0973 3 O2 -4.0039 0.6275 -4.1807 O.3 1 noname -0.2172 4 C2 -3.4508 1.0185 -1.8616 C.2 1 noname 0.0405 5 C3 -2.1798 0.4175 -1.9746 C.2 1 noname 0.0439 6 C4 -3.8129 1.5276 -0.5915 C.2 1 noname -0.0010 7 N1 -1.5978 -0.1564 -3.0376 N.2 1 noname -0.2167 8 C5 -1.2998 0.3316 -0.8945 C.2 1 noname -0.0312 9 C6 -2.9389 1.4296 0.5105 C.2 1 noname -0.0330 10 C7 -0.3938 -0.5833 -2.6196 C.2 1 noname -0.0174 11 N2 -0.1778 -0.2913 -1.3175 N.3 1 noname 0.0054 12 C8 -1.6758 0.8266 0.3675 C.2 1 noname -0.0180 13 C9 0.9641 -0.5843 -0.6174 C.2 1 noname -0.0233 14 C10 1.6131 -1.8293 -0.7884 C.2 1 noname -0.0529 15 C11 1.5401 0.3517 0.2716 C.2 1 noname -0.0529 16 C12 2.7882 -2.1363 -0.0823 C.2 1 noname -0.0616 17 C13 2.7152 0.0487 0.9797 C.2 1 noname -0.0616 18 C14 3.3392 -1.1962 0.8037 C.2 1 noname -0.0833 19 H1 -4.7039 0.7545 -4.8537 H 1 noname 0.2216 20 H2 -4.7230 1.9716 -0.4565 H 1 noname 0.0631 21 H3 -3.2250 1.7967 1.4186 H 1 noname 0.0623 22 H4 0.2761 -1.0583 -3.2276 H 1 noname 0.1019 23 H5 -1.0539 0.7476 1.1716 H 1 noname 0.0643 24 H6 1.2231 -2.5253 -1.4253 H 1 noname 0.0642 25 H7 1.1111 1.2688 0.3976 H 1 noname 0.0642 26 H8 3.2412 -3.0413 -0.2122 H 1 noname 0.0623 27 H9 3.1171 0.7348 1.6188 H 1 noname 0.0623 28 H10 4.1932 -1.4172 1.3168 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 19 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 8 1 9 6 9 2 10 6 20 1 11 7 10 2 12 8 11 1 13 8 12 2 14 9 12 1 15 9 21 1 16 10 11 1 17 10 22 1 18 11 13 1 19 12 23 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 24 1 24 15 17 2 25 15 25 1 26 16 18 2 27 16 26 1 28 17 18 1 29 17 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1