@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443148 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 27.0610 -12.2371 -5.4937 O.2 1 noname -0.2599 2 C1 27.6340 -13.2401 -5.0117 C.2 1 noname 0.0831 3 O2 28.0820 -14.1680 -5.8886 O.3 1 noname -0.2192 4 C2 27.8560 -13.3770 -3.6247 C.2 1 noname -0.0014 5 C3 27.4509 -12.3770 -2.7196 C.2 1 noname 0.0102 6 C4 28.5189 -14.5100 -3.1156 C.2 1 noname -0.0010 7 C5 27.7689 -12.4610 -1.3436 C.2 1 noname -0.0004 8 C6 28.8229 -14.6140 -1.7496 C.2 1 noname -0.0150 9 C7 28.5138 -13.5709 -0.8545 C.2 1 noname 0.0103 10 C8 27.2358 -11.4929 -0.5135 C.2 1 noname -0.0400 11 N1 28.9798 -13.7369 0.4234 N.3 1 noname -0.1228 12 C9 27.6768 -10.2259 -0.6135 C.2 1 noname -0.0644 13 C10 26.1728 -11.8779 0.4024 C.3 1 noname -0.0270 14 C11 29.3887 -12.7608 1.2734 C.2 1 noname 0.1187 15 C12 27.2037 -9.1468 0.2145 C.3 1 noname -0.0293 16 C13 25.8227 -10.8038 1.4494 C.3 1 noname -0.0437 17 O3 29.6067 -11.5898 0.8885 O.2 1 noname -0.2593 18 C14 29.6997 -13.0548 2.6015 C.2 1 noname 0.0167 19 C15 25.8137 -9.3978 0.8265 C.3 1 noname -0.0316 20 N2 29.4657 -14.2157 3.2425 N.2 1 noname -0.1876 21 N3 30.2686 -12.1737 3.4385 N.3 1 noname 0.0350 22 C16 25.5447 -8.3488 1.9236 C.3 1 noname -0.0596 23 C17 24.7127 -9.2688 -0.2483 C.3 1 noname -0.0596 24 C18 29.8966 -14.0447 4.5036 C.2 1 noname 0.0621 25 C19 30.4136 -12.7607 4.6285 C.2 1 noname 0.0075 26 C20 30.9226 -12.2197 5.6866 C.1 1 noname 0.0796 27 N4 31.3765 -11.7316 6.6256 N.1 1 noname -0.1742 28 H1 27.8929 -13.9420 -6.8206 H 1 noname 0.2216 29 H2 26.9339 -11.5640 -3.0666 H 1 noname 0.0638 30 H3 28.8049 -15.2659 -3.7405 H 1 noname 0.0631 31 H4 29.3318 -15.4339 -1.4225 H 1 noname 0.0639 32 H5 29.1337 -14.6488 0.7294 H 1 noname 0.1375 33 H6 28.4047 -10.0169 -1.2574 H 1 noname 0.0579 34 H7 25.2778 -12.0998 -0.1814 H 1 noname 0.0316 35 H8 26.4507 -12.7868 0.9425 H 1 noname 0.0316 36 H9 27.9307 -9.0008 1.0155 H 1 noname 0.0315 37 H10 27.1647 -8.2368 -0.3834 H 1 noname 0.0315 38 H11 26.5687 -10.8348 2.2455 H 1 noname 0.0275 39 H12 24.8437 -11.0178 1.8815 H 1 noname 0.0275 40 H13 30.5276 -11.2657 3.2085 H 1 noname 0.1552 41 H14 24.5666 -8.5257 2.3726 H 1 noname 0.0236 42 H15 25.5596 -7.3477 1.4896 H 1 noname 0.0236 43 H16 26.3056 -8.4058 2.7026 H 1 noname 0.0236 44 H17 24.7196 -8.2577 -0.6593 H 1 noname 0.0236 45 H18 23.7376 -9.4597 0.2027 H 1 noname 0.0236 46 H19 24.8736 -9.9767 -1.0593 H 1 noname 0.0236 47 H20 29.8336 -14.7407 5.2456 H 1 noname 0.0868 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 28 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 29 1 9 6 8 2 10 6 30 1 11 7 9 2 12 7 10 1 13 8 9 1 14 8 31 1 15 9 11 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 32 1 20 12 15 1 21 12 33 1 22 13 16 1 23 13 34 1 24 13 35 1 25 14 17 2 26 14 18 1 27 15 19 1 28 15 36 1 29 15 37 1 30 16 19 1 31 16 38 1 32 16 39 1 33 18 20 2 34 18 21 1 35 19 22 1 36 19 23 1 37 20 24 1 38 21 25 1 39 21 40 1 40 22 41 1 41 22 42 1 42 22 43 1 43 23 44 1 44 23 45 1 45 23 46 1 46 24 25 2 47 24 47 1 48 25 26 1 49 26 27 3 @SUBSTRUCTURE 1 noname 1