@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3428 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3081 3.9083 4.7090 Cl 1 noname -0.0774 2 C1 3.7151 3.9113 3.7540 C.2 1 noname 0.0115 3 C2 3.7900 3.3003 2.4710 C.2 1 noname 0.0254 4 C3 4.8401 4.5644 4.2901 C.2 1 noname -0.0217 5 C4 5.0160 3.3594 1.7511 C.2 1 noname 0.0115 6 C5 2.6620 2.6344 1.9221 C.2 1 noname 0.0287 7 C6 6.0411 4.6194 3.5701 C.2 1 noname -0.0405 8 Cl2 5.2360 2.6494 0.2221 Cl 1 noname -0.0774 9 C7 6.1280 4.0184 2.3071 C.2 1 noname -0.0217 10 C8 2.3229 1.3094 2.2901 C.2 1 noname 0.0663 11 C9 1.8500 3.3074 0.9851 C.2 1 noname 0.0051 12 N1 1.2269 0.7324 1.7302 N.2 1 noname -0.1814 13 N2 3.0949 0.6384 3.1882 N.3 1 noname -0.1054 14 C10 0.7269 2.6694 0.4312 C.2 1 noname 0.0042 15 C11 0.4268 1.3505 0.8292 C.2 1 noname 0.0609 16 C12 2.9168 -0.6185 3.6543 C.2 1 noname 0.0457 17 C13 -0.1311 3.2665 -0.5057 C.2 1 noname 0.0300 18 N3 -0.6472 0.7055 0.3182 N.2 1 noname -0.1947 19 O1 3.7668 -1.0224 4.4773 O.2 1 noname -0.2730 20 N4 1.8918 -1.4204 3.2783 N.3 1 noname -0.0539 21 N5 -1.1931 2.5735 -0.9846 N.2 1 noname -0.2280 22 C14 -1.4562 1.3085 -0.5827 C.2 1 noname 0.0967 23 C15 1.6587 -2.7484 3.7403 C.3 1 noname 0.0182 24 N6 -2.5133 0.6546 -1.0746 N.3 1 noname -0.0781 25 C16 1.4167 -2.7844 5.2624 C.3 1 noname -0.0469 26 C17 0.3836 -3.2434 3.0354 C.3 1 noname -0.0469 27 C18 2.8187 -3.6894 3.3624 C.3 1 noname -0.0469 28 H1 4.7970 5.0074 5.2102 H 1 noname 0.0638 29 H2 6.8520 5.0955 3.9662 H 1 noname 0.0623 30 H3 7.0130 4.0665 1.7991 H 1 noname 0.0638 31 H4 2.0769 4.2645 0.7062 H 1 noname 0.0638 32 H5 3.8639 1.1125 3.5402 H 1 noname 0.1400 33 H6 0.0368 4.2206 -0.8296 H 1 noname 0.0848 34 H7 1.2587 -1.0604 2.6393 H 1 noname 0.1329 35 H8 -2.6993 -0.2503 -0.7826 H 1 noname 0.1273 36 H9 -3.0903 1.0876 -1.7206 H 1 noname 0.1273 37 H10 0.6186 -2.0893 5.5265 H 1 noname 0.0249 38 H11 2.3236 -2.5053 5.7985 H 1 noname 0.0249 39 H12 1.1276 -3.7913 5.5655 H 1 noname 0.0249 40 H13 -0.4553 -2.5924 3.2855 H 1 noname 0.0249 41 H14 0.5296 -3.2354 1.9544 H 1 noname 0.0249 42 H15 0.1516 -4.2604 3.3555 H 1 noname 0.0249 43 H16 2.5626 -4.7164 3.6254 H 1 noname 0.0249 44 H17 3.0056 -3.6334 2.2894 H 1 noname 0.0249 45 H18 3.7267 -3.4084 3.8964 H 1 noname 0.0249 @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 28 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 29 1 14 9 30 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 31 1 19 12 15 1 20 13 16 1 21 13 32 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 33 1 29 18 22 1 30 20 23 1 31 20 34 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 27 1 37 24 35 1 38 24 36 1 39 25 37 1 40 25 38 1 41 25 39 1 42 26 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1