@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3822 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 3.6576 5.5772 -1.3052 O.3 1 noname -0.2814 2 C1 2.9475 4.4752 -0.9201 C.2 1 noname -0.0250 3 C2 4.9395 5.8953 -0.7571 C.3 1 noname 0.0423 4 C3 1.7124 4.2533 -1.5531 C.2 1 noname -0.0298 5 C4 3.3854 3.5633 0.0608 C.2 1 noname -0.0298 6 C5 0.9254 3.1413 -1.2121 C.2 1 noname -0.0428 7 C6 2.5964 2.4513 0.4008 C.2 1 noname -0.0428 8 C7 1.3494 2.2254 -0.2230 C.2 1 noname -0.0336 9 N1 0.5893 1.1324 0.1079 N.3 1 noname -0.0175 10 C8 -0.7486 1.0444 0.2700 C.2 1 noname -0.0474 11 C9 1.0663 -0.1135 0.3390 C.2 1 noname -0.0322 12 C10 -1.0477 -0.2794 0.5850 C.2 1 noname 0.0113 13 C11 -1.7767 2.0055 0.2030 C.2 1 noname -0.0304 14 N2 0.0853 -0.9894 0.6240 N.2 1 noname -0.2288 15 C12 -2.3647 -0.7024 0.8170 C.2 1 noname -0.0105 16 C13 -3.1057 1.5975 0.4340 C.2 1 noname -0.0469 17 C14 -3.3988 0.2506 0.7361 C.2 1 noname -0.0439 18 H1 5.3005 6.8143 -1.2201 H 1 noname 0.0535 19 H2 4.8645 6.0493 0.3198 H 1 noname 0.0535 20 H3 5.6495 5.0933 -0.9651 H 1 noname 0.0535 21 H4 1.3864 4.9013 -2.2701 H 1 noname 0.0650 22 H5 4.2794 3.7043 0.5319 H 1 noname 0.0650 23 H6 0.0433 2.9924 -1.7020 H 1 noname 0.0643 24 H7 2.9334 1.8084 1.1179 H 1 noname 0.0643 25 H8 2.0533 -0.3744 0.2890 H 1 noname 0.1019 26 H9 -1.5717 2.9825 -0.0019 H 1 noname 0.0643 27 H10 -2.5688 -1.6763 1.0421 H 1 noname 0.0645 28 H11 -3.8618 2.2816 0.3851 H 1 noname 0.0623 29 H12 -4.3648 -0.0333 0.9021 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 18 1 6 3 19 1 7 3 20 1 8 4 6 1 9 4 21 1 10 5 7 2 11 5 22 1 12 6 8 2 13 6 23 1 14 7 8 1 15 7 24 1 16 8 9 1 17 9 10 1 18 9 11 1 19 10 12 2 20 10 13 1 21 11 14 2 22 11 25 1 23 12 15 1 24 12 14 1 25 13 16 2 26 13 26 1 27 15 17 2 28 15 27 1 29 16 17 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1