@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441660 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 19.0956 -19.6224 1.2997 O.3 1 noname -0.2443 2 C1 20.2006 -19.6883 0.5347 C.2 1 noname 0.0310 3 C2 18.1065 -18.9403 0.5107 C.3 1 noname 0.1587 4 C3 19.9705 -19.0812 -0.6892 C.2 1 noname 0.0055 5 C4 21.4486 -20.2533 0.8408 C.2 1 noname -0.0106 6 O2 18.7135 -18.6083 -0.7472 O.3 1 noname -0.2494 7 C5 20.9755 -19.0162 -1.6632 C.2 1 noname -0.0176 8 C6 22.4826 -20.2052 -0.1251 C.2 1 noname -0.0219 9 C7 22.2345 -19.5782 -1.3711 C.2 1 noname -0.0512 10 N1 23.7226 -20.7022 0.1569 N.3 1 noname -0.0078 11 C8 24.1056 -21.9652 0.4909 C.2 1 noname -0.0056 12 C9 24.8306 -19.9401 0.1649 C.2 1 noname -0.0481 13 N2 25.4346 -21.9742 0.7270 N.2 1 noname -0.2109 14 C10 23.3235 -23.1432 0.5740 C.2 1 noname 0.0299 15 C11 25.9026 -20.7341 0.5349 C.2 1 noname 0.0290 16 N3 21.9894 -23.1132 0.3150 N.2 1 noname -0.2400 17 C12 23.9025 -24.3852 0.9130 C.2 1 noname -0.0137 18 C13 27.2887 -20.2961 0.7240 C.3 1 noname 0.0438 19 C14 21.1753 -24.1972 0.3720 C.2 1 noname 0.0052 20 C15 23.0964 -25.5332 0.9751 C.2 1 noname -0.0367 21 N4 28.1767 -21.0631 -0.0799 N.3 1 noname -0.1400 22 C16 21.7233 -25.4462 0.7061 C.2 1 noname -0.0326 23 C17 19.7442 -24.0551 0.0921 C.3 1 noname 0.0320 24 C18 29.5247 -20.8980 -0.0918 C.2 1 noname -0.0217 25 C19 30.1816 -19.9169 0.6811 C.2 1 noname -0.0544 26 C20 30.2917 -21.7490 -0.9099 C.2 1 noname -0.0544 27 C21 31.5797 -19.7919 0.6392 C.2 1 noname -0.0192 28 C22 31.6917 -21.6290 -0.9538 C.2 1 noname -0.0192 29 C23 32.3436 -20.6489 -0.1778 C.2 1 noname -0.0394 30 C24 33.6377 -20.5359 -0.2147 C.1 1 noname 0.0529 31 N5 34.7817 -20.4388 -0.2496 N.1 1 noname -0.1847 32 H1 17.2464 -19.5913 0.3468 H 1 noname 0.0892 33 H2 17.7834 -18.0302 1.0198 H 1 noname 0.0892 34 H3 21.6046 -20.6893 1.7499 H 1 noname 0.0671 35 H4 20.7994 -18.5682 -2.5622 H 1 noname 0.0651 36 H5 22.9745 -19.5312 -2.0721 H 1 noname 0.0643 37 H6 24.8796 -18.9400 -0.0330 H 1 noname 0.0816 38 H7 24.9025 -24.4632 1.1101 H 1 noname 0.0646 39 H8 27.5477 -20.4271 1.7751 H 1 noname 0.0499 40 H9 27.3787 -19.2390 0.4631 H 1 noname 0.0499 41 H10 23.5114 -26.4332 1.2161 H 1 noname 0.0624 42 H11 27.7966 -21.7581 -0.6409 H 1 noname 0.1285 43 H12 21.1342 -26.2782 0.7541 H 1 noname 0.0641 44 H13 19.5102 -23.0170 -0.1448 H 1 noname 0.0295 45 H14 19.4692 -24.6851 -0.7538 H 1 noname 0.0295 46 H15 19.1682 -24.3571 0.9682 H 1 noname 0.0295 47 H16 29.6436 -19.2899 1.2822 H 1 noname 0.0639 48 H17 29.8336 -22.4670 -1.4729 H 1 noname 0.0639 49 H18 32.0296 -19.0728 1.2112 H 1 noname 0.0636 50 H19 32.2257 -22.2619 -1.5528 H 1 noname 0.0636 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 32 1 7 3 33 1 8 4 7 1 9 4 6 1 10 5 8 2 11 5 34 1 12 7 9 2 13 7 35 1 14 8 10 1 15 8 9 1 16 9 36 1 17 10 11 1 18 10 12 1 19 11 13 2 20 11 14 1 21 12 15 2 22 12 37 1 23 13 15 1 24 14 16 2 25 14 17 1 26 15 18 1 27 16 19 1 28 17 20 2 29 17 38 1 30 18 21 1 31 18 39 1 32 18 40 1 33 19 22 2 34 19 23 1 35 20 22 1 36 20 41 1 37 21 24 1 38 21 42 1 39 22 43 1 40 23 44 1 41 23 45 1 42 23 46 1 43 24 25 2 44 24 26 1 45 25 27 1 46 25 47 1 47 26 28 2 48 26 48 1 49 27 29 2 50 27 49 1 51 28 29 1 52 28 50 1 53 29 30 1 54 30 31 3 @SUBSTRUCTURE 1 noname 1