@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447163 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.7007 -26.0594 -5.4812 Cl 1 noname -0.0845 2 C1 12.9277 -26.4194 -3.8442 C.2 1 noname -0.0122 3 C2 13.3206 -25.4103 -2.9452 C.2 1 noname -0.0242 4 C3 12.7207 -27.7283 -3.3721 C.2 1 noname -0.0242 5 C4 13.5076 -25.7123 -1.5862 C.2 1 noname -0.0405 6 C5 12.9096 -28.0242 -2.0122 C.2 1 noname -0.0405 7 C6 13.3105 -27.0232 -1.1012 C.2 1 noname -0.0414 8 C7 13.5085 -27.3181 0.3408 C.3 1 noname 0.0577 9 N1 12.3094 -27.9980 0.8738 N.3 1 noname -0.3059 10 C8 14.7483 -28.1040 0.5778 C.2 1 noname -0.0381 11 C9 12.2594 -27.9810 2.3448 C.3 1 noname -0.0016 12 C10 14.8043 -29.4900 0.3249 C.2 1 noname -0.0446 13 C11 15.8952 -27.4710 1.0939 C.2 1 noname -0.0446 14 C12 11.0174 -28.7449 2.8318 C.3 1 noname -0.0345 15 C13 15.9792 -30.2189 0.5699 C.2 1 noname -0.0377 16 C14 17.0701 -28.2000 1.3409 C.2 1 noname -0.0377 17 C15 11.0983 -30.2238 2.4209 C.3 1 noname -0.0616 18 C16 10.9013 -28.6359 4.3608 C.3 1 noname -0.0616 19 C17 17.1371 -29.5889 1.0819 C.2 1 noname -0.0370 20 C18 18.3270 -30.3268 1.3309 C.2 1 noname 0.0098 21 C19 18.5619 -31.6857 1.1330 C.2 1 noname 0.0275 22 C20 19.5419 -29.8637 1.8300 C.2 1 noname -0.0749 23 N2 19.8209 -31.9876 1.4911 N.2 1 noname -0.2991 24 N3 20.3878 -30.8996 1.9010 N.3 1 noname -0.0314 25 H1 13.4725 -24.4553 -3.2721 H 1 noname 0.0638 26 H2 12.4316 -28.4702 -4.0111 H 1 noname 0.0638 27 H3 13.7935 -24.9703 -0.9461 H 1 noname 0.0626 28 H4 12.7456 -28.9761 -1.6842 H 1 noname 0.0626 29 H5 13.5944 -26.3651 0.8728 H 1 noname 0.0567 30 H6 11.4994 -27.4660 0.5509 H 1 noname 0.1231 31 H7 13.1523 -28.4510 2.7608 H 1 noname 0.0430 32 H8 12.2053 -26.9480 2.6918 H 1 noname 0.0430 33 H9 13.9812 -29.9759 -0.0310 H 1 noname 0.0626 34 H10 15.8792 -26.4700 1.2909 H 1 noname 0.0626 35 H11 10.1284 -28.3009 2.3829 H 1 noname 0.0310 36 H12 15.9751 -31.2198 0.3720 H 1 noname 0.0629 37 H13 17.8780 -27.7009 1.7129 H 1 noname 0.0629 38 H14 10.2123 -30.7528 2.7739 H 1 noname 0.0233 39 H15 11.1493 -30.3028 1.3349 H 1 noname 0.0233 40 H16 11.9883 -30.6818 2.8549 H 1 noname 0.0233 41 H17 10.0133 -29.1698 4.6998 H 1 noname 0.0233 42 H18 11.7843 -29.0698 4.8318 H 1 noname 0.0233 43 H19 10.8183 -27.5879 4.6488 H 1 noname 0.0233 44 H20 17.8879 -32.3606 0.7711 H 1 noname 0.0863 45 H21 19.7619 -28.9047 2.0990 H 1 noname 0.0813 46 H22 21.3027 -30.8426 2.2170 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 2 9 5 27 1 10 6 7 1 11 6 28 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 29 1 16 9 11 1 17 9 30 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 31 1 22 11 32 1 23 12 15 1 24 12 33 1 25 13 16 2 26 13 34 1 27 14 17 1 28 14 18 1 29 14 35 1 30 15 19 2 31 15 36 1 32 16 19 1 33 16 37 1 34 17 38 1 35 17 39 1 36 17 40 1 37 18 41 1 38 18 42 1 39 18 43 1 40 19 20 1 41 20 21 1 42 20 22 2 43 21 23 2 44 21 44 1 45 22 24 1 46 22 45 1 47 23 24 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1