@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440356 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 48.9754 -12.5980 -1.4919 O.2 1 noname -0.2533 2 C1 48.7123 -13.4449 -0.6098 C.2 1 noname 0.1244 3 N1 49.6213 -13.8259 0.3261 N.3 1 noname -0.1256 4 N2 47.4983 -14.0319 -0.7308 N.3 1 noname -0.1121 5 C2 50.8572 -13.3168 0.5961 C.2 1 noname -0.0187 6 C3 46.8563 -14.8828 0.1161 C.2 1 noname -0.0192 7 C4 51.5722 -13.9548 1.6231 C.2 1 noname -0.0297 8 C5 51.4602 -12.2138 -0.0387 C.2 1 noname -0.0297 9 N3 46.9792 -15.1668 1.4401 N.3 1 noname 0.0058 10 C6 45.8422 -15.6968 -0.3627 C.2 1 noname 0.0291 11 C7 52.8462 -13.5068 2.0082 C.2 1 noname -0.0382 12 C8 52.7361 -11.7687 0.3492 C.2 1 noname -0.0382 13 N4 46.1672 -16.1327 1.7572 N.2 1 noname -0.3044 14 C9 47.6882 -14.5248 2.4122 C.2 1 noname -0.0222 15 C10 45.4462 -16.5057 0.6882 C.2 1 noname 0.0308 16 C11 53.4761 -12.3957 1.3862 C.2 1 noname -0.0392 17 C12 47.7151 -13.1157 2.4902 C.2 1 noname -0.0466 18 C13 48.3731 -15.2707 3.3952 C.2 1 noname -0.0466 19 C14 44.4162 -17.5697 0.6513 C.3 1 noname 0.0585 20 C15 54.7861 -11.9317 1.7862 C.2 1 noname -0.0209 21 C16 48.4491 -12.4677 3.4983 C.2 1 noname -0.0625 22 C17 49.1060 -14.6237 4.4042 C.2 1 noname -0.0625 23 C18 44.2791 -18.2446 2.0333 C.3 1 noname -0.0545 24 C19 43.0452 -16.9746 0.2664 C.3 1 noname -0.0545 25 C20 44.8001 -18.6526 -0.3776 C.3 1 noname -0.0545 26 C21 55.4060 -10.8076 1.1763 C.2 1 noname -0.0141 27 C22 55.5310 -12.5706 2.8143 C.2 1 noname -0.0141 28 C23 49.1561 -13.2166 4.4573 C.2 1 noname -0.0776 29 C24 56.6770 -10.3716 1.5803 C.2 1 noname 0.0009 30 C25 56.7999 -12.1016 3.1884 C.2 1 noname 0.0009 31 C26 49.9330 -12.5215 5.4953 C.3 1 noname -0.0059 32 N5 57.3309 -11.0256 2.5664 N.2 1 noname -0.2545 33 H1 49.3512 -14.5698 0.8831 H 1 noname 0.1385 34 H2 47.0453 -13.8549 -1.5697 H 1 noname 0.1398 35 H3 51.1631 -14.7567 2.1052 H 1 noname 0.0639 36 H4 50.9801 -11.7118 -0.7836 H 1 noname 0.0639 37 H5 45.4902 -15.7327 -1.3197 H 1 noname 0.0674 38 H6 53.3011 -14.0157 2.7622 H 1 noname 0.0629 39 H7 53.1091 -10.9657 -0.1516 H 1 noname 0.0629 40 H8 47.2041 -12.5567 1.8072 H 1 noname 0.0643 41 H9 48.3491 -16.2907 3.3692 H 1 noname 0.0643 42 H10 48.4690 -11.4476 3.5293 H 1 noname 0.0626 43 H11 49.6070 -15.1796 5.0982 H 1 noname 0.0626 44 H12 43.9841 -17.5086 2.7834 H 1 noname 0.0240 45 H13 45.2291 -18.6925 2.3294 H 1 noname 0.0240 46 H14 43.5191 -19.0256 1.9904 H 1 noname 0.0240 47 H15 43.0891 -16.5336 -0.7305 H 1 noname 0.0240 48 H16 42.7541 -16.2066 0.9844 H 1 noname 0.0240 49 H17 42.2901 -17.7616 0.2674 H 1 noname 0.0240 50 H18 44.0481 -19.4426 -0.3785 H 1 noname 0.0240 51 H19 44.8561 -18.2226 -1.3795 H 1 noname 0.0240 52 H20 45.7681 -19.0876 -0.1215 H 1 noname 0.0240 53 H21 54.9500 -10.2846 0.4314 H 1 noname 0.0645 54 H22 55.1710 -13.3836 3.3083 H 1 noname 0.0645 55 H23 57.1069 -9.5616 1.1334 H 1 noname 0.0839 56 H24 57.3219 -12.5715 3.9294 H 1 noname 0.0839 57 H25 50.4230 -13.2315 6.1634 H 1 noname 0.0279 58 H26 50.6970 -11.9015 5.0233 H 1 noname 0.0279 59 H27 49.2710 -11.8865 6.0843 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 35 1 14 8 12 2 15 8 36 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 37 1 20 11 16 2 21 11 38 1 22 12 16 1 23 12 39 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 40 1 31 18 22 2 32 18 41 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 2 37 20 27 1 38 21 28 2 39 21 42 1 40 22 28 1 41 22 43 1 42 23 44 1 43 23 45 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 50 1 49 25 51 1 50 25 52 1 51 26 29 1 52 26 53 1 53 27 30 2 54 27 54 1 55 28 31 1 56 29 32 2 57 29 55 1 58 30 32 1 59 30 56 1 60 31 57 1 61 31 58 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1