@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3827 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 5.2888 4.9414 -2.0785 O.2 1 noname -0.2983 2 C1 4.2568 5.1805 -1.4114 C.2 1 noname 0.0018 3 N1 4.0778 6.4585 -1.0384 N.3 1 noname -0.0887 4 C2 3.3408 4.1545 -1.0784 C.2 1 noname -0.0367 5 C3 3.5668 2.8256 -1.4924 C.2 1 noname -0.0168 6 C4 2.1818 4.4186 -0.3194 C.2 1 noname -0.0168 7 C5 2.6587 1.8047 -1.1673 C.2 1 noname -0.0388 8 C6 1.2787 3.3906 0.0015 C.2 1 noname -0.0388 9 C7 1.4767 2.0567 -0.4263 C.2 1 noname -0.0060 10 N2 0.5907 1.0308 -0.1212 N.3 1 noname -0.0175 11 C8 -0.7082 1.0678 0.2757 C.2 1 noname -0.0474 12 C9 0.8976 -0.2931 -0.1562 C.2 1 noname -0.0322 13 C10 -1.1192 -0.2470 0.5067 C.2 1 noname 0.0113 14 C11 -1.6512 2.1088 0.4197 C.2 1 noname -0.0304 15 N3 -0.1153 -1.0820 0.2347 N.2 1 noname -0.2288 16 C12 -2.4163 -0.5670 0.9357 C.2 1 noname -0.0105 17 C13 -2.9603 1.8099 0.8487 C.2 1 noname -0.0469 18 C14 -3.3383 0.4789 1.1147 C.2 1 noname -0.0439 19 H1 4.7338 7.1255 -1.2914 H 1 noname 0.1274 20 H2 3.2988 6.7145 -0.5214 H 1 noname 0.1274 21 H3 4.3967 2.5907 -2.0393 H 1 noname 0.0631 22 H4 1.9878 5.3616 0.0195 H 1 noname 0.0631 23 H5 2.8637 0.8658 -1.5063 H 1 noname 0.0642 24 H6 0.4957 3.6317 0.6006 H 1 noname 0.0642 25 H7 1.8096 -0.6730 -0.4112 H 1 noname 0.1019 26 H8 -1.4213 3.0729 0.1938 H 1 noname 0.0643 27 H9 -2.6863 -1.5369 1.1038 H 1 noname 0.0645 28 H10 -3.6413 2.5619 0.9577 H 1 noname 0.0623 29 H11 -4.2883 0.2720 1.4228 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 19 1 5 3 20 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 21 1 10 6 8 2 11 6 22 1 12 7 9 2 13 7 23 1 14 8 9 1 15 8 24 1 16 9 10 1 17 10 11 1 18 10 12 1 19 11 13 2 20 11 14 1 21 12 15 2 22 12 25 1 23 13 16 1 24 13 15 1 25 14 17 2 26 14 26 1 27 16 18 2 28 16 27 1 29 17 18 1 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1