@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3305 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 2.4844 7.2083 1.1131 O.2 1 noname -0.1436 2 N1 2.4803 6.0303 0.8692 N.2 1 noname -0.0141 3 O2 1.4393 5.4814 1.1192 O.3 1 noname -0.1436 4 C1 3.5813 5.3834 0.3502 C.2 1 noname 0.0285 5 C2 3.6143 3.9874 0.0462 C.2 1 noname 0.0517 6 C3 4.7402 6.1604 0.1062 C.2 1 noname 0.0233 7 N2 2.4862 3.2424 0.2842 N.3 1 noname 0.0246 8 C4 4.8082 3.4374 -0.4827 C.2 1 noname -0.0325 9 C5 5.9092 5.5945 -0.4186 C.2 1 noname -0.0573 10 C6 2.2032 1.9194 0.0853 C.2 1 noname 0.0584 11 C7 5.9422 4.2285 -0.7126 C.2 1 noname -0.0281 12 N3 3.0951 1.0475 -0.4486 N.2 1 noname -0.2168 13 C8 0.9251 1.4295 0.4413 C.2 1 noname 0.0036 14 C9 2.8251 -0.2614 -0.6555 C.2 1 noname 0.0595 15 C10 0.6581 0.0565 0.2174 C.2 1 noname 0.0250 16 C11 -0.0998 2.2166 1.0044 C.2 1 noname 0.0257 17 N4 1.6081 -0.7423 -0.3195 N.2 1 noname -0.2349 18 C12 -0.5919 -0.4923 0.5474 C.2 1 noname 0.0085 19 N5 -1.2949 1.6546 1.3124 N.2 1 noname -0.2577 20 C13 -1.5699 0.3446 1.1045 C.2 1 noname 0.0377 21 N6 -2.7770 -0.1332 1.4355 N.3 1 noname -0.1172 22 H1 4.7382 7.1595 0.3133 H 1 noname 0.0647 23 H2 1.7482 3.7365 0.6603 H 1 noname 0.1358 24 H3 4.8822 2.4515 -0.7106 H 1 noname 0.0640 25 H4 6.7322 6.1755 -0.5836 H 1 noname 0.0623 26 H5 6.7901 3.8075 -1.0936 H 1 noname 0.0623 27 H6 3.5310 -0.8763 -1.0595 H 1 noname 0.1062 28 H7 0.0400 3.2106 1.1874 H 1 noname 0.0848 29 H8 -0.7829 -1.4823 0.3855 H 1 noname 0.0679 30 H9 -2.9880 -1.0682 1.2915 H 1 noname 0.1257 31 H10 -3.4400 0.4617 1.8185 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 22 1 10 7 10 1 11 7 23 1 12 8 11 2 13 8 24 1 14 9 11 1 15 9 25 1 16 10 12 2 17 10 13 1 18 11 26 1 19 12 14 1 20 13 15 1 21 13 16 2 22 14 17 2 23 14 27 1 24 15 18 2 25 15 17 1 26 16 19 1 27 16 28 1 28 18 20 1 29 18 29 1 30 19 20 2 31 20 21 1 32 21 30 1 33 21 31 1 @SUBSTRUCTURE 1 noname 1