@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441518 37 39 1 SMALL USER_CHARGES @ATOM 1 S1 22.9966 -6.1872 1.0741 S 1 noname -0.0943 2 O1 22.0465 -7.2472 0.3661 O.2 1 noname -0.1951 3 O2 22.6415 -4.6461 1.2472 O.2 1 noname -0.1951 4 N1 24.4036 -6.3011 0.1561 N.3 1 noname 0.0770 5 C1 23.4736 -6.8331 2.6172 C.2 1 noname 0.0503 6 C2 25.5086 -5.6051 0.4852 C.2 1 noname -0.0271 7 C3 23.5196 -8.2231 2.8153 C.2 1 noname 0.0408 8 C4 23.8716 -5.9731 3.6553 C.2 1 noname 0.0408 9 C5 26.6356 -6.2970 0.9623 C.2 1 noname -0.0056 10 C6 25.5426 -4.2030 0.3812 C.2 1 noname -0.0277 11 C7 23.9595 -8.7481 4.0423 C.2 1 noname 0.0507 12 C8 24.3135 -6.5010 4.8804 C.2 1 noname 0.0507 13 C9 27.7876 -5.5930 1.3634 C.2 1 noname 0.0057 14 C10 26.6996 -3.4979 0.7543 C.2 1 noname -0.0211 15 C11 24.3675 -7.8970 5.0944 C.2 1 noname 0.0611 16 S2 29.1796 -6.4200 1.9934 S.3 1 noname -0.0457 17 C12 27.8206 -4.1919 1.2424 C.2 1 noname 0.0137 18 N2 24.8155 -8.4110 6.2795 N.2 1 noname -0.0108 19 C13 28.6595 -7.7009 3.0435 C.2 1 noname 0.0324 20 O3 28.9276 -3.5098 1.6114 O.3 1 noname -0.2823 21 O4 25.2255 -7.7059 7.1636 O.2 1 noname -0.1444 22 O5 24.8094 -9.5960 6.5036 O.3 1 noname -0.1444 23 N3 27.4064 -7.9399 3.4656 N.2 1 noname -0.1485 24 N4 29.4635 -8.6139 3.5926 N.3 1 noname 0.0080 25 N5 27.4243 -8.9729 4.2477 N.2 1 noname -0.1646 26 C14 28.6904 -9.4049 4.3387 C.2 1 noname -0.0040 27 H1 24.4775 -7.0291 -0.4788 H 1 noname 0.1506 28 H2 23.2435 -8.8541 2.0633 H 1 noname 0.0640 29 H3 23.8545 -4.9630 3.5153 H 1 noname 0.0640 30 H4 26.6126 -7.3150 1.0333 H 1 noname 0.0652 31 H5 24.7285 -3.6939 0.0342 H 1 noname 0.0640 32 H6 23.9935 -9.7611 4.1644 H 1 noname 0.0647 33 H7 24.6065 -5.8610 5.6194 H 1 noname 0.0647 34 H8 26.7205 -2.4808 0.6743 H 1 noname 0.0651 35 H9 28.8635 -2.5377 1.5065 H 1 noname 0.2182 36 H10 30.4225 -8.6859 3.4737 H 1 noname 0.1558 37 H11 29.0084 -10.2039 4.8888 H 1 noname 0.1034 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 27 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 28 1 13 8 12 2 14 8 29 1 15 9 13 1 16 9 30 1 17 10 14 2 18 10 31 1 19 11 15 2 20 11 32 1 21 12 15 1 22 12 33 1 23 13 16 1 24 13 17 2 25 14 17 1 26 14 34 1 27 15 18 1 28 16 19 1 29 17 20 1 30 18 21 2 31 18 22 1 32 19 23 2 33 19 24 1 34 20 35 1 35 23 25 1 36 24 26 1 37 24 36 1 38 25 26 2 39 26 37 1 @SUBSTRUCTURE 1 noname 1