@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447874 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 34.8990 -12.6710 -3.1138 O.2 1 noname -0.2824 2 C1 35.6889 -13.6379 -3.1868 C.2 1 noname 0.0669 3 N1 36.9619 -13.5809 -2.8027 N.3 1 noname 0.0817 4 C2 35.3979 -14.9419 -3.6107 C.2 1 noname 0.0233 5 C3 37.5199 -14.7818 -2.9617 C.2 1 noname 0.0739 6 N2 34.1798 -15.4339 -3.9587 N.3 1 noname 0.0012 7 C4 36.5828 -15.6789 -3.5027 C.2 1 noname 0.0621 8 O2 38.7208 -15.0098 -2.6966 O.2 1 noname -0.2850 9 C5 33.0418 -14.7078 -4.0556 C.2 1 noname -0.0041 10 C6 36.8438 -17.0418 -3.8306 C.2 1 noname -0.0147 11 C7 32.1788 -14.5888 -2.9466 C.2 1 noname -0.0040 12 C8 32.7208 -14.0768 -5.2726 C.2 1 noname -0.0506 13 C9 36.1887 -17.9338 -4.6956 C.2 1 noname -0.0236 14 C10 37.9027 -17.7898 -3.2976 C.2 1 noname -0.0808 15 O3 32.5357 -15.2367 -1.8006 O.3 1 noname -0.2709 16 C11 31.0017 -13.8207 -3.0656 C.2 1 noname -0.0329 17 C12 31.5437 -13.3197 -5.3856 C.2 1 noname -0.0736 18 C13 36.8437 -19.1647 -4.6005 C.2 1 noname -0.0830 19 C14 35.1337 -17.7858 -5.6195 C.2 1 noname -0.0371 20 N3 37.8687 -19.0507 -3.7525 N.3 1 noname -0.0528 21 C15 32.0227 -14.8707 -0.5175 C.3 1 noname 0.0696 22 C16 30.6846 -13.1907 -4.2805 C.2 1 noname -0.0750 23 C17 36.4427 -20.2867 -5.3435 C.2 1 noname -0.0434 24 C18 34.7146 -18.9007 -6.3735 C.2 1 noname -0.0536 25 C19 32.7376 -15.7146 0.5474 C.3 1 noname -0.0413 26 C20 35.3586 -20.1457 -6.2305 C.2 1 noname -0.0511 27 N4 34.1526 -15.6086 0.4204 N.3 1 noname -0.0441 28 C21 35.0005 -16.5975 0.0875 C.2 1 noname -0.0485 29 C22 34.8865 -14.5015 0.6015 C.2 1 noname -0.0711 30 N5 36.2655 -16.1455 0.0526 N.2 1 noname -0.2422 31 C23 36.2105 -14.8455 0.3745 C.2 1 noname 0.0081 32 H1 37.4088 -12.7949 -2.4577 H 1 noname 0.1407 33 H2 34.1068 -16.3858 -4.1126 H 1 noname 0.1344 34 H3 33.3447 -14.1657 -6.0756 H 1 noname 0.0640 35 H4 38.5907 -17.4477 -2.6265 H 1 noname 0.0795 36 H5 30.3707 -13.7207 -2.2705 H 1 noname 0.0650 37 H6 31.3127 -12.8627 -6.2685 H 1 noname 0.0623 38 H7 34.6896 -16.8857 -5.7795 H 1 noname 0.0629 39 H8 38.4896 -19.7567 -3.5155 H 1 noname 0.1522 40 H9 32.2096 -13.8117 -0.3265 H 1 noname 0.0588 41 H10 30.9507 -15.0667 -0.4655 H 1 noname 0.0588 42 H11 29.8296 -12.6397 -4.3615 H 1 noname 0.0623 43 H12 36.9296 -21.1777 -5.2504 H 1 noname 0.0642 44 H13 33.9476 -18.8017 -7.0384 H 1 noname 0.0622 45 H14 32.4326 -15.3766 1.5384 H 1 noname 0.0497 46 H15 32.4256 -16.7536 0.4274 H 1 noname 0.0497 47 H16 35.0496 -20.9456 -6.7844 H 1 noname 0.0623 48 H17 34.7235 -17.5585 -0.1164 H 1 noname 0.1015 49 H18 34.5385 -13.5775 0.8545 H 1 noname 0.0808 50 H19 37.0084 -14.2135 0.4345 H 1 noname 0.0853 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 7 1 10 6 9 1 11 6 33 1 12 7 10 1 13 9 11 2 14 9 12 1 15 10 13 1 16 10 14 2 17 11 15 1 18 11 16 1 19 12 17 2 20 12 34 1 21 13 18 2 22 13 19 1 23 14 20 1 24 14 35 1 25 15 21 1 26 16 22 2 27 16 36 1 28 17 22 1 29 17 37 1 30 18 23 1 31 18 20 1 32 19 24 2 33 19 38 1 34 20 39 1 35 21 25 1 36 21 40 1 37 21 41 1 38 22 42 1 39 23 26 2 40 23 43 1 41 24 26 1 42 24 44 1 43 25 27 1 44 25 45 1 45 25 46 1 46 26 47 1 47 27 28 1 48 27 29 1 49 28 30 2 50 28 48 1 51 29 31 2 52 29 49 1 53 30 31 1 54 31 50 1 @SUBSTRUCTURE 1 noname 1