@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446121 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0926 -5.1978 0.9268 Cl 1 noname -0.0728 2 C1 1.7776 -5.2607 0.7239 C.2 1 noname 0.0206 3 C2 2.4055 -5.8457 -0.4040 C.2 1 noname 0.0184 4 C3 2.5715 -4.6967 1.7439 C.2 1 noname -0.0098 5 Cl2 1.5474 -6.5516 -1.6889 Cl 1 noname -0.0732 6 C4 3.8114 -5.8526 -0.4879 C.2 1 noname -0.0169 7 C5 3.9764 -4.7096 1.6600 C.2 1 noname -0.0352 8 C6 4.5904 -5.2896 0.5361 C.2 1 noname -0.0404 9 C7 4.7994 -4.1216 2.7320 C.3 1 noname 0.0968 10 S1 5.7093 -5.3896 3.6371 S 1 noname -0.0397 11 O1 6.2563 -4.6475 4.9321 O.2 1 noname -0.1890 12 O2 6.6573 -6.1735 2.6301 O.2 1 noname -0.1890 13 N1 4.5553 -6.4865 4.1851 N.3 1 noname 0.0869 14 C8 4.8542 -7.5535 4.9562 C.2 1 noname 0.0079 15 C9 3.8072 -8.4024 5.3582 C.2 1 noname -0.0205 16 C10 6.1721 -7.8404 5.3672 C.2 1 noname -0.0205 17 C11 4.0701 -9.5234 6.1643 C.2 1 noname 0.0171 18 C12 6.4351 -8.9624 6.1713 C.2 1 noname 0.0171 19 C13 5.3850 -9.8073 6.5753 C.2 1 noname 0.0044 20 S2 5.7070 -11.2013 7.5594 S 1 noname -0.0932 21 O3 4.4349 -11.4882 8.4694 O.2 1 noname -0.1944 22 O4 7.1960 -11.1412 8.1174 O.2 1 noname -0.1944 23 N2 5.7060 -12.4652 6.4514 N.3 1 noname 0.1171 24 C14 5.9489 -13.7332 6.8195 C.2 1 noname 0.0957 25 N3 5.9569 -14.7771 5.9765 N.2 1 noname -0.1682 26 C15 6.2279 -14.2051 8.0905 C.2 1 noname 0.0669 27 O5 6.2238 -15.8731 6.6406 O.3 1 noname -0.3529 28 C16 6.3988 -15.5711 7.9466 C.2 1 noname 0.0898 29 C17 6.7118 -16.5350 9.0037 C.3 1 noname 0.0587 30 H1 2.1275 -4.2736 2.5610 H 1 noname 0.0642 31 H2 4.2814 -6.2666 -1.2939 H 1 noname 0.0638 32 H3 5.6073 -5.3015 0.4561 H 1 noname 0.0626 33 H4 4.1733 -3.5876 3.4481 H 1 noname 0.0528 34 H5 5.5093 -3.4126 2.3050 H 1 noname 0.0528 35 H6 3.6312 -6.3405 3.9322 H 1 noname 0.1502 36 H7 2.8481 -8.2074 5.0673 H 1 noname 0.0640 37 H8 6.9451 -7.2383 5.0853 H 1 noname 0.0640 38 H9 3.3051 -10.1343 6.4513 H 1 noname 0.0639 39 H10 7.3920 -9.1643 6.4623 H 1 noname 0.0639 40 H11 5.5219 -12.2731 5.5205 H 1 noname 0.1523 41 H12 6.2938 -13.6631 8.9526 H 1 noname 0.0682 42 H13 6.8017 -16.0320 9.9677 H 1 noname 0.0301 43 H14 5.9167 -17.2790 9.0587 H 1 noname 0.0301 44 H15 7.6537 -17.0320 8.7687 H 1 noname 0.0301 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 30 1 8 6 8 2 9 6 31 1 10 7 9 1 11 7 8 1 12 8 32 1 13 9 10 1 14 9 33 1 15 9 34 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 14 1 20 13 35 1 21 14 15 2 22 14 16 1 23 15 17 1 24 15 36 1 25 16 18 2 26 16 37 1 27 17 19 2 28 17 38 1 29 18 19 1 30 18 39 1 31 19 20 1 32 20 21 2 33 20 22 2 34 20 23 1 35 23 24 1 36 23 40 1 37 24 25 2 38 24 26 1 39 25 27 1 40 26 28 2 41 26 41 1 42 27 28 1 43 28 29 1 44 29 42 1 45 29 43 1 46 29 44 1 @SUBSTRUCTURE 1 noname 1