@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441665 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 15.5065 -6.7742 3.2962 O.2 1 noname -0.2860 2 C1 16.3504 -7.6931 3.2072 C.2 1 noname 0.0639 3 N1 16.7654 -8.2820 2.0573 N.3 1 noname 0.0852 4 C2 17.0264 -8.2800 4.2702 C.2 1 noname 0.0298 5 C3 17.6973 -9.2209 2.3563 C.2 1 noname 0.0639 6 C4 16.3063 -7.9530 0.7453 C.3 1 noname 0.0580 7 C5 17.8733 -9.2430 3.7343 C.2 1 noname 0.0298 8 C6 16.9663 -8.0510 5.6553 C.2 1 noname -0.0030 9 O2 18.2972 -9.9489 1.5334 O.2 1 noname -0.2860 10 C7 14.9033 -8.3469 0.5614 C.2 1 noname 0.0294 11 C8 18.7002 -10.0239 4.5583 C.2 1 noname -0.0030 12 C9 17.7913 -8.8279 6.4953 C.2 1 noname -0.0293 13 N2 14.4313 -9.5968 0.6454 N.2 1 noname -0.2107 14 C10 13.8323 -7.5119 0.2905 C.2 1 noname -0.0479 15 C11 18.6512 -9.8069 5.9503 C.2 1 noname -0.0293 16 C12 13.0993 -9.5558 0.4345 C.2 1 noname -0.0056 17 N3 12.7263 -8.2698 0.2015 N.3 1 noname -0.0078 18 C13 12.2883 -10.7157 0.5085 C.2 1 noname 0.0299 19 C14 11.4923 -7.7628 -0.0894 C.2 1 noname -0.0219 20 N4 10.9383 -10.6277 0.3756 N.2 1 noname -0.2400 21 C15 12.8453 -11.9916 0.7396 C.2 1 noname -0.0137 22 C16 10.7933 -8.1947 -1.2413 C.2 1 noname -0.0106 23 C17 10.9093 -6.7797 0.7466 C.2 1 noname -0.0512 24 C18 10.0903 -11.6836 0.4396 C.2 1 noname 0.0052 25 C19 12.0033 -13.1125 0.8136 C.2 1 noname -0.0367 26 C20 9.5253 -7.6597 -1.5102 C.2 1 noname 0.0310 27 C21 9.6362 -6.2477 0.4616 C.2 1 noname -0.0176 28 C22 10.6162 -12.9665 0.6637 C.2 1 noname -0.0326 29 C23 8.6493 -11.4715 0.2757 C.3 1 noname 0.0320 30 O3 8.6952 -7.9416 -2.5291 O.3 1 noname -0.2443 31 C24 8.9582 -6.7097 -0.6762 C.2 1 noname 0.0055 32 C25 7.5243 -7.1366 -2.3171 C.3 1 noname 0.1587 33 O4 7.7452 -6.3526 -1.1341 O.3 1 noname -0.2494 34 H1 16.4183 -6.8789 0.5864 H 1 noname 0.0508 35 H2 16.9013 -8.4719 -0.0085 H 1 noname 0.0508 36 H3 16.3423 -7.3430 6.0443 H 1 noname 0.0630 37 H4 19.3201 -10.7308 4.1604 H 1 noname 0.0630 38 H5 17.7663 -8.6809 7.5043 H 1 noname 0.0622 39 H6 13.8863 -6.4989 0.1695 H 1 noname 0.0816 40 H7 19.2421 -10.3618 6.5704 H 1 noname 0.0622 41 H8 13.8532 -12.1106 0.8526 H 1 noname 0.0646 42 H9 11.1962 -8.8937 -1.8652 H 1 noname 0.0671 43 H10 11.4102 -6.4557 1.5746 H 1 noname 0.0643 44 H11 12.4012 -14.0375 0.9787 H 1 noname 0.0624 45 H12 9.2142 -5.5457 1.0687 H 1 noname 0.0651 46 H13 10.0012 -13.7794 0.7157 H 1 noname 0.0641 47 H14 8.4452 -10.4135 0.1027 H 1 noname 0.0295 48 H15 8.2862 -12.0465 -0.5771 H 1 noname 0.0295 49 H16 8.1252 -11.7915 1.1777 H 1 noname 0.0295 50 H17 7.3612 -6.4816 -3.1730 H 1 noname 0.0892 51 H18 6.6542 -7.7795 -2.1771 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 7 1 10 6 10 1 11 6 34 1 12 6 35 1 13 7 11 1 14 8 12 2 15 8 36 1 16 10 13 1 17 10 14 2 18 11 15 2 19 11 37 1 20 12 15 1 21 12 38 1 22 13 16 2 23 14 17 1 24 14 39 1 25 15 40 1 26 16 18 1 27 16 17 1 28 17 19 1 29 18 20 2 30 18 21 1 31 19 22 2 32 19 23 1 33 20 24 1 34 21 25 2 35 21 41 1 36 22 26 1 37 22 42 1 38 23 27 2 39 23 43 1 40 24 28 2 41 24 29 1 42 25 28 1 43 25 44 1 44 26 30 1 45 26 31 2 46 27 31 1 47 27 45 1 48 28 46 1 49 29 47 1 50 29 48 1 51 29 49 1 52 30 32 1 53 31 33 1 54 32 33 1 55 32 50 1 56 32 51 1 @SUBSTRUCTURE 1 noname 1