@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445252 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 5.5180 1.6619 -2.4498 O.3 1 noname -0.2765 2 C1 5.7029 0.4469 -1.8527 C.2 1 noname 0.0069 3 C2 5.2019 1.7959 -3.8377 C.3 1 noname 0.0423 4 C3 5.6009 -0.7849 -2.5287 C.2 1 noname -0.0227 5 C4 6.0079 0.4440 -0.4827 C.2 1 noname -0.0227 6 C5 5.8038 -1.9928 -1.8407 C.2 1 noname -0.0262 7 C6 6.2118 -0.7648 0.2032 C.2 1 noname -0.0262 8 C7 6.1188 -2.0128 -0.4607 C.2 1 noname -0.0420 9 C8 6.3177 -3.2567 0.2093 C.2 1 noname -0.0121 10 N1 5.9547 -4.4147 -0.4216 N.2 1 noname -0.2479 11 C9 6.8867 -3.3657 1.5043 C.2 1 noname -0.0051 12 C10 6.0917 -5.6636 0.0954 C.2 1 noname -0.0001 13 C11 7.0276 -4.6406 2.0803 C.2 1 noname -0.0195 14 C12 6.6446 -5.7776 1.3754 C.2 1 noname 0.0189 15 C13 7.5466 -5.0696 3.3084 C.2 1 noname -0.0202 16 N2 6.9106 -6.8635 2.1084 N.3 1 noname -0.0580 17 C14 8.0595 -4.3025 4.3874 C.2 1 noname -0.0391 18 C15 7.4595 -6.4665 3.2684 C.2 1 noname -0.1036 19 C16 9.1175 -4.8035 5.1814 C.2 1 noname -0.0438 20 C17 7.5195 -3.0375 4.7174 C.2 1 noname -0.0438 21 C18 9.6315 -4.0574 6.2564 C.2 1 noname -0.0565 22 C19 8.0315 -2.2905 5.7924 C.2 1 noname -0.0565 23 C20 9.0894 -2.7994 6.5604 C.2 1 noname -0.0571 24 H1 5.0989 2.8549 -4.0747 H 1 noname 0.0535 25 H2 6.0009 1.3740 -4.4497 H 1 noname 0.0535 26 H3 4.2609 1.2920 -4.0617 H 1 noname 0.0535 27 H4 5.3798 -0.8078 -3.5236 H 1 noname 0.0650 28 H5 6.0798 1.3280 0.0212 H 1 noname 0.0650 29 H6 5.7238 -2.8658 -2.3646 H 1 noname 0.0630 30 H7 6.4198 -0.7168 1.2003 H 1 noname 0.0630 31 H8 7.2076 -2.5417 2.0103 H 1 noname 0.0652 32 H9 5.8056 -6.4876 -0.4325 H 1 noname 0.0859 33 H10 6.7415 -7.7815 1.8455 H 1 noname 0.1522 34 H11 7.7535 -7.0985 4.0155 H 1 noname 0.0795 35 H12 9.5334 -5.7134 4.9765 H 1 noname 0.0629 36 H13 6.7325 -2.6555 4.1925 H 1 noname 0.0629 37 H14 10.3994 -4.4304 6.8144 H 1 noname 0.0622 38 H15 7.6304 -1.3794 6.0175 H 1 noname 0.0622 39 H16 9.4613 -2.2573 7.3415 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 24 1 6 3 25 1 7 3 26 1 8 4 6 1 9 4 27 1 10 5 7 2 11 5 28 1 12 6 8 2 13 6 29 1 14 7 8 1 15 7 30 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 11 13 2 21 11 31 1 22 12 14 2 23 12 32 1 24 13 15 1 25 13 14 1 26 14 16 1 27 15 17 1 28 15 18 2 29 16 18 1 30 16 33 1 31 17 19 2 32 17 20 1 33 18 34 1 34 19 21 1 35 19 35 1 36 20 22 2 37 20 36 1 38 21 23 2 39 21 37 1 40 22 23 1 41 22 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1