@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441664 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 18.5327 -12.3578 3.0576 O.2 1 noname -0.2930 2 C1 18.5187 -13.1737 2.1107 C.2 1 noname -0.0381 3 N1 19.6526 -13.4947 1.4517 N.3 1 noname -0.0709 4 N2 17.3357 -13.7117 1.7607 N.3 1 noname -0.0686 5 C2 20.9275 -12.9546 1.7698 C.3 1 noname 0.0096 6 C3 17.1866 -14.6446 0.6998 C.3 1 noname 0.0478 7 C4 21.4354 -13.4796 3.1238 C.3 1 noname -0.0495 8 C5 21.9154 -13.3536 0.6649 C.3 1 noname -0.0495 9 C6 15.7806 -15.0355 0.5558 C.2 1 noname 0.0291 10 N3 15.2916 -16.2714 0.7099 N.2 1 noname -0.2109 11 C7 14.7226 -14.2045 0.2289 C.2 1 noname -0.0481 12 C8 13.9606 -16.2254 0.4919 C.2 1 noname -0.0056 13 N4 13.6016 -14.9454 0.2069 N.3 1 noname -0.0078 14 C9 13.1475 -17.3863 0.5329 C.2 1 noname 0.0299 15 C10 12.3647 -14.4254 -0.0479 C.2 1 noname -0.0219 16 N5 11.8246 -17.3143 0.2320 N.2 1 noname -0.2400 17 C11 13.6805 -18.6482 0.8670 C.2 1 noname -0.0137 18 C12 11.3336 -14.5194 0.9160 C.2 1 noname -0.0106 19 C13 12.1096 -13.7624 -1.2728 C.2 1 noname -0.0512 20 C14 10.9766 -18.3732 0.2421 C.2 1 noname 0.0052 21 C15 12.8385 -19.7722 0.8890 C.2 1 noname -0.0367 22 C16 10.0727 -13.9793 0.6220 C.2 1 noname 0.0310 23 C17 10.8386 -13.2214 -1.5528 C.2 1 noname -0.0176 24 C18 11.4765 -19.6421 0.5771 C.2 1 noname -0.0326 25 C19 9.5626 -18.1762 -0.0908 C.3 1 noname 0.0320 26 O2 8.9637 -13.9743 1.3810 O.3 1 noname -0.2443 27 C20 9.8306 -13.3463 -0.5868 C.2 1 noname 0.0055 28 C21 7.9577 -13.3062 0.6041 C.3 1 noname 0.1587 29 O3 8.5576 -12.9162 -0.6407 O.3 1 noname -0.2494 30 H1 19.5875 -14.1096 0.7058 H 1 noname 0.1326 31 H2 16.5497 -13.4466 2.2637 H 1 noname 0.1328 32 H3 20.8704 -11.8646 1.8038 H 1 noname 0.0464 33 H4 17.5286 -14.2016 -0.2370 H 1 noname 0.0500 34 H5 17.7825 -15.5345 0.9108 H 1 noname 0.0500 35 H6 21.4644 -14.5695 3.1128 H 1 noname 0.0246 36 H7 20.7764 -13.1455 3.9258 H 1 noname 0.0246 37 H8 22.4383 -13.0955 3.3118 H 1 noname 0.0246 38 H9 21.5634 -12.9745 -0.2960 H 1 noname 0.0246 39 H10 22.0003 -14.4395 0.6129 H 1 noname 0.0246 40 H11 22.8953 -12.9256 0.8769 H 1 noname 0.0246 41 H12 14.7896 -13.1995 0.0559 H 1 noname 0.0816 42 H13 14.6694 -18.7562 1.0950 H 1 noname 0.0646 43 H14 11.4956 -14.9813 1.8110 H 1 noname 0.0671 44 H15 12.8495 -13.6814 -1.9708 H 1 noname 0.0643 45 H16 13.2184 -20.6871 1.1331 H 1 noname 0.0624 46 H17 10.6546 -12.7524 -2.4397 H 1 noname 0.0651 47 H18 10.8625 -20.4560 0.5931 H 1 noname 0.0641 48 H19 9.3755 -17.1252 -0.3148 H 1 noname 0.0295 49 H20 9.3025 -18.7771 -0.9627 H 1 noname 0.0295 50 H21 8.9405 -18.4741 0.7541 H 1 noname 0.0295 51 H22 7.6016 -12.4232 1.1381 H 1 noname 0.0892 52 H23 7.1226 -13.9822 0.4182 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 1 9 5 8 1 10 5 32 1 11 6 9 1 12 6 33 1 13 6 34 1 14 7 35 1 15 7 36 1 16 7 37 1 17 8 38 1 18 8 39 1 19 8 40 1 20 9 10 1 21 9 11 2 22 10 12 2 23 11 13 1 24 11 41 1 25 12 14 1 26 12 13 1 27 13 15 1 28 14 16 2 29 14 17 1 30 15 18 2 31 15 19 1 32 16 20 1 33 17 21 2 34 17 42 1 35 18 22 1 36 18 43 1 37 19 23 2 38 19 44 1 39 20 24 2 40 20 25 1 41 21 24 1 42 21 45 1 43 22 26 1 44 22 27 2 45 23 27 1 46 23 46 1 47 24 47 1 48 25 48 1 49 25 49 1 50 25 50 1 51 26 28 1 52 27 29 1 53 28 29 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1