@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3433 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 5.2730 -1.2286 2.1947 O.2 1 noname -0.2730 2 C1 4.2380 -0.7876 1.6498 C.2 1 noname 0.0456 3 N1 3.9660 0.5193 1.8688 N.3 1 noname -0.1061 4 N2 3.4620 -1.5985 0.8918 N.3 1 noname -0.0539 5 C2 2.9140 1.2403 1.3939 C.2 1 noname 0.0586 6 C3 3.7080 -2.9764 0.6239 C.3 1 noname 0.0182 7 N3 1.9660 0.6734 0.6009 N.2 1 noname -0.1833 8 C4 2.7940 2.6113 1.7269 C.2 1 noname 0.0261 9 C5 2.5600 -3.4623 -0.2770 C.3 1 noname -0.0469 10 C6 5.0359 -3.1743 -0.1320 C.3 1 noname -0.0469 11 C7 3.6969 -3.8153 1.9169 C.3 1 noname -0.0469 12 C8 0.9010 1.3434 0.1010 C.2 1 noname 0.0546 13 C9 3.7419 3.2643 2.5489 C.2 1 noname -0.0508 14 C10 1.6980 3.3403 1.2209 C.2 1 noname -0.0019 15 N4 0.0000 0.7044 -0.6808 N.2 1 noname -0.1957 16 C11 0.7440 2.7113 0.4041 C.2 1 noname 0.0026 17 C12 4.8668 3.9053 1.9660 C.2 1 noname -0.0403 18 C13 3.5769 3.2713 3.9589 C.2 1 noname -0.0403 19 C14 -1.0689 1.3584 -1.1878 C.2 1 noname 0.0966 20 C15 -0.3750 3.3634 -0.1398 C.2 1 noname 0.0298 21 C16 5.8067 4.5473 2.7970 C.2 1 noname -0.0710 22 C17 5.0828 3.9163 0.5041 C.3 1 noname 0.0024 23 C18 4.5318 3.9224 4.7649 C.2 1 noname -0.0710 24 C19 2.4269 2.6094 4.6089 C.3 1 noname 0.0024 25 N5 -1.2450 2.6734 -0.9157 N.2 1 noname -0.2281 26 N6 -1.9489 0.7095 -1.9557 N.3 1 noname -0.0781 27 C20 5.6407 4.5573 4.1890 C.2 1 noname -0.0580 28 H1 4.5989 0.9934 2.4288 H 1 noname 0.1400 29 H2 2.6710 -1.2075 0.4919 H 1 noname 0.1329 30 H3 2.6939 -4.5182 -0.5129 H 1 noname 0.0249 31 H4 1.6050 -3.3312 0.2340 H 1 noname 0.0249 32 H5 2.5479 -2.8893 -1.2059 H 1 noname 0.0249 33 H6 5.1418 -4.2202 -0.4229 H 1 noname 0.0249 34 H7 5.0478 -2.5523 -1.0269 H 1 noname 0.0249 35 H8 5.8788 -2.9013 0.5019 H 1 noname 0.0249 36 H9 3.7888 -4.8732 1.6689 H 1 noname 0.0249 37 H10 4.5298 -3.5342 2.5599 H 1 noname 0.0249 38 H11 2.7609 -3.6543 2.4539 H 1 noname 0.0249 39 H12 1.5939 4.3323 1.4490 H 1 noname 0.0638 40 H13 -0.5390 4.3534 0.0442 H 1 noname 0.0848 41 H14 6.6187 5.0113 2.3891 H 1 noname 0.0625 42 H15 5.9977 4.4483 0.2392 H 1 noname 0.0280 43 H16 5.1607 2.8924 0.1372 H 1 noname 0.0280 44 H17 4.2428 4.4093 0.0131 H 1 noname 0.0280 45 H18 4.4218 3.9354 5.7799 H 1 noname 0.0625 46 H19 2.4649 2.7175 5.6949 H 1 noname 0.0280 47 H20 1.4979 3.0524 4.2509 H 1 noname 0.0280 48 H21 2.4318 1.5455 4.3690 H 1 noname 0.0280 49 H22 -2.7140 1.1815 -2.3166 H 1 noname 0.1273 50 H23 -1.8200 -0.2313 -2.1476 H 1 noname 0.1273 51 H24 6.3267 5.0254 4.7820 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 1 7 4 29 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 12 1 14 8 13 1 15 8 14 2 16 9 30 1 17 9 31 1 18 9 32 1 19 10 33 1 20 10 34 1 21 10 35 1 22 11 36 1 23 11 37 1 24 11 38 1 25 12 15 2 26 12 16 1 27 13 17 2 28 13 18 1 29 14 16 1 30 14 39 1 31 15 19 1 32 16 20 2 33 17 21 1 34 17 22 1 35 18 23 2 36 18 24 1 37 19 25 2 38 19 26 1 39 20 25 1 40 20 40 1 41 21 27 2 42 21 41 1 43 22 42 1 44 22 43 1 45 22 44 1 46 23 27 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 51 26 49 1 52 26 50 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1