@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447159 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.6342 -6.2531 -5.3581 Cl 1 noname -0.0845 2 C1 11.7772 -6.7310 -3.7411 C.2 1 noname -0.0122 3 C2 12.1111 -5.7889 -2.7520 C.2 1 noname -0.0242 4 C3 11.5601 -8.0729 -3.3790 C.2 1 noname -0.0242 5 C4 12.2281 -6.1879 -1.4100 C.2 1 noname -0.0405 6 C5 11.6791 -8.4679 -2.0349 C.2 1 noname -0.0405 7 C6 12.0190 -7.5318 -1.0329 C.2 1 noname -0.0414 8 C7 12.1430 -7.9308 0.3920 C.3 1 noname 0.0578 9 N1 10.9329 -8.6717 0.8041 N.3 1 noname -0.3039 10 C8 13.3899 -8.7037 0.6391 C.2 1 noname -0.0381 11 C9 10.8169 -8.7947 2.2661 C.3 1 noname 0.0194 12 C10 13.4999 -10.0627 0.2791 C.2 1 noname -0.0446 13 C11 14.4899 -8.0857 1.2641 C.2 1 noname -0.0446 14 C12 9.4708 -9.4406 2.6072 C.3 1 noname 0.0557 15 C13 14.6809 -10.7796 0.5312 C.2 1 noname -0.0377 16 C14 15.6718 -8.8016 1.5142 C.2 1 noname -0.0377 17 O1 8.4098 -8.6236 2.1283 O.3 1 noname -0.3949 18 C15 15.7918 -10.1635 1.1532 C.2 1 noname -0.0370 19 C16 16.9868 -10.8905 1.4093 C.2 1 noname 0.0098 20 C17 18.1677 -10.4374 1.9954 C.2 1 noname 0.0275 21 C18 17.2607 -12.2275 1.1343 C.2 1 noname -0.0749 22 N2 19.0597 -11.4394 2.0554 N.2 1 noname -0.2991 23 N3 18.5097 -12.4914 1.5424 N.3 1 noname -0.0314 24 H1 12.2701 -4.8109 -2.9999 H 1 noname 0.0638 25 H2 11.3121 -8.7679 -4.0849 H 1 noname 0.0638 26 H3 12.4720 -5.4928 -0.7029 H 1 noname 0.0626 27 H4 11.5080 -9.4418 -1.7859 H 1 noname 0.0626 28 H5 12.1760 -7.0187 0.9951 H 1 noname 0.0567 29 H6 10.1289 -8.1137 0.5072 H 1 noname 0.1232 30 H7 11.6218 -9.4206 2.6552 H 1 noname 0.0452 31 H8 10.8668 -7.8096 2.7312 H 1 noname 0.0452 32 H9 12.7118 -10.5376 -0.1607 H 1 noname 0.0626 33 H10 14.4338 -7.1036 1.5372 H 1 noname 0.0626 34 H11 9.4088 -10.4256 2.1422 H 1 noname 0.0576 35 H12 9.3838 -9.5476 3.6893 H 1 noname 0.0576 36 H13 14.7158 -11.7616 0.2552 H 1 noname 0.0629 37 H14 16.4448 -8.3126 1.9662 H 1 noname 0.0629 38 H15 7.5137 -8.9765 2.3113 H 1 noname 0.2100 39 H16 18.3407 -9.4894 2.3314 H 1 noname 0.0863 40 H17 16.6296 -12.9004 0.6994 H 1 noname 0.0813 41 H18 18.9426 -13.3564 1.4644 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 24 1 6 4 6 2 7 4 25 1 8 5 7 2 9 5 26 1 10 6 7 1 11 6 27 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 28 1 16 9 11 1 17 9 29 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 30 1 22 11 31 1 23 12 15 1 24 12 32 1 25 13 16 2 26 13 33 1 27 14 17 1 28 14 34 1 29 14 35 1 30 15 18 2 31 15 36 1 32 16 18 1 33 16 37 1 34 17 38 1 35 18 19 1 36 19 20 1 37 19 21 2 38 20 22 2 39 20 39 1 40 21 23 1 41 21 40 1 42 22 23 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1