@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447157 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.4194 -25.4323 5.5738 Cl 1 noname -0.0845 2 C1 20.0114 -26.1253 4.1489 C.2 1 noname -0.0122 3 C2 21.0793 -25.5222 3.4599 C.2 1 noname -0.0242 4 C3 19.4384 -27.3082 3.6459 C.2 1 noname -0.0242 5 C4 21.5703 -26.1002 2.2770 C.2 1 noname -0.0405 6 C5 19.9333 -27.8811 2.4620 C.2 1 noname -0.0405 7 C6 21.0052 -27.2881 1.7621 C.2 1 noname -0.0414 8 C7 21.5012 -27.9101 0.5042 C.3 1 noname 0.0581 9 N1 21.6891 -26.9171 -0.5777 N.3 1 noname -0.3014 10 C8 22.7771 -28.6410 0.7162 C.2 1 noname -0.0381 11 C9 20.5391 -26.6640 -1.4696 C.3 1 noname 0.0106 12 C10 22.7980 -30.0489 0.6723 C.2 1 noname -0.0446 13 C11 23.9930 -27.9640 0.9433 C.2 1 noname -0.0446 14 C12 20.2740 -27.8819 -2.3725 C.3 1 noname -0.0473 15 C13 19.2591 -26.2840 -0.7036 C.3 1 noname -0.0473 16 C14 20.9430 -25.4770 -2.3605 C.3 1 noname -0.0473 17 C15 23.9950 -30.7598 0.8603 C.2 1 noname -0.0377 18 C16 25.1899 -28.6739 1.1333 C.2 1 noname -0.0377 19 C17 25.2159 -30.0868 1.0963 C.2 1 noname -0.0370 20 C18 26.4278 -30.8068 1.2864 C.2 1 noname 0.0098 21 C19 27.6977 -30.3047 1.5644 C.2 1 noname 0.0275 22 C20 26.6317 -32.1827 1.2404 C.2 1 noname -0.0749 23 N2 28.5736 -31.3177 1.6724 N.2 1 noname -0.2991 24 N3 27.9287 -32.4216 1.4775 N.3 1 noname -0.0314 25 H1 21.5033 -24.6622 3.8110 H 1 noname 0.0638 26 H2 18.6623 -27.7571 4.1340 H 1 noname 0.0638 27 H3 22.3382 -25.6452 1.7861 H 1 noname 0.0626 28 H4 19.5062 -28.7381 2.1081 H 1 noname 0.0626 29 H5 20.7571 -28.6340 0.1682 H 1 noname 0.0567 30 H6 21.9451 -26.0300 -0.1416 H 1 noname 0.1236 31 H7 21.9340 -30.5658 0.5043 H 1 noname 0.0626 32 H8 24.0140 -26.9450 0.9623 H 1 noname 0.0626 33 H9 19.5340 -27.6249 -3.1315 H 1 noname 0.0249 34 H10 21.2000 -28.1838 -2.8635 H 1 noname 0.0249 35 H11 19.8940 -28.7178 -1.7865 H 1 noname 0.0249 36 H12 18.4860 -25.9759 -1.4085 H 1 noname 0.0249 37 H13 18.8920 -27.1389 -0.1365 H 1 noname 0.0249 38 H14 19.4660 -25.4600 -0.0205 H 1 noname 0.0249 39 H15 20.1410 -25.2470 -3.0625 H 1 noname 0.0249 40 H16 21.1370 -24.6000 -1.7425 H 1 noname 0.0249 41 H17 21.8460 -25.7250 -2.9195 H 1 noname 0.0249 42 H18 23.9609 -31.7788 0.8223 H 1 noname 0.0629 43 H19 26.0458 -28.1409 1.2943 H 1 noname 0.0629 44 H20 27.9397 -29.3197 1.6744 H 1 noname 0.0863 45 H21 25.9257 -32.8946 1.0575 H 1 noname 0.0813 46 H22 28.3296 -33.3046 1.5005 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 15 1 22 11 16 1 23 12 17 1 24 12 31 1 25 13 18 2 26 13 32 1 27 14 33 1 28 14 34 1 29 14 35 1 30 15 36 1 31 15 37 1 32 15 38 1 33 16 39 1 34 16 40 1 35 16 41 1 36 17 19 2 37 17 42 1 38 18 19 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