@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3466 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.6100 1.8061 0.9931 Cl 1 noname -0.0776 2 C1 4.6369 2.2761 -0.6407 C.2 1 noname 0.0091 3 C2 3.5109 2.1692 -1.5036 C.2 1 noname 0.0251 4 C3 5.8508 2.7972 -1.1286 C.2 1 noname -0.0220 5 C4 3.6349 2.5942 -2.8555 C.2 1 noname 0.0091 6 C5 2.2830 1.6432 -1.0246 C.2 1 noname -0.0074 7 C6 5.9608 3.2132 -2.4625 C.2 1 noname -0.0426 8 Cl2 2.3649 2.5062 -3.9834 Cl 1 noname -0.0776 9 C7 4.8588 3.1122 -3.3214 C.2 1 noname -0.0220 10 C8 2.0350 0.2524 -0.9795 C.2 1 noname 0.0526 11 C9 1.2710 2.5162 -0.5755 C.2 1 noname -0.0047 12 N1 0.8500 -0.2125 -0.5105 N.2 1 noname -0.2208 13 N2 2.9398 -0.6494 -1.3915 N.3 1 noname -0.1126 14 C10 0.0530 2.0023 -0.0955 C.2 1 noname -0.0226 15 C11 -0.1379 0.6034 -0.0715 C.2 1 noname 0.0525 16 C12 -1.0019 2.8013 0.3705 C.2 1 noname 0.0249 17 N3 -1.2989 0.0805 0.3884 N.2 1 noname -0.1940 18 N4 -2.1399 2.2194 0.8185 N.2 1 noname -0.2270 19 C13 -2.3009 0.8725 0.8334 C.2 1 noname 0.0980 20 N5 -3.4319 0.3016 1.2855 N.3 1 noname -0.0682 21 C14 -4.5298 1.0546 1.7765 C.3 1 noname 0.0029 22 C15 -5.6438 0.1057 2.2405 C.3 1 noname -0.0389 23 C16 -6.8378 0.9067 2.7815 C.3 1 noname -0.0392 24 C17 -7.9388 -0.0401 3.2856 C.3 1 noname -0.0016 25 N6 -9.0108 0.6978 3.9866 N.3 1 noname -0.3007 26 C18 -9.8258 1.4888 3.0407 C.3 1 noname 0.0111 27 C19 -9.8818 -0.2590 4.6976 C.3 1 noname 0.0111 28 C20 -10.9378 2.2338 3.7937 C.3 1 noname 0.0108 29 C21 -10.9908 0.4879 5.4516 C.3 1 noname 0.0108 30 N7 -11.8008 1.2710 4.5017 N.3 1 noname -0.3037 31 C22 -12.8668 1.9890 5.2217 C.3 1 noname -0.0132 32 H1 6.6647 2.8792 -0.5176 H 1 noname 0.0638 33 H2 6.8447 3.5892 -2.8074 H 1 noname 0.0623 34 H3 4.9597 3.4183 -4.2903 H 1 noname 0.0638 35 H4 1.4209 3.5272 -0.5975 H 1 noname 0.0638 36 H5 2.7308 -1.5953 -1.3454 H 1 noname 0.1258 37 H6 3.7988 -0.3564 -1.7334 H 1 noname 0.1258 38 H7 -0.9200 3.8193 0.3765 H 1 noname 0.0848 39 H8 -3.4929 -0.6662 1.2785 H 1 noname 0.1312 40 H9 -4.9138 1.7036 0.9876 H 1 noname 0.0433 41 H10 -4.2069 1.6666 2.6215 H 1 noname 0.0433 42 H11 -5.2579 -0.5432 3.0275 H 1 noname 0.0280 43 H12 -5.9718 -0.5062 1.3986 H 1 noname 0.0280 44 H13 -6.5049 1.5377 3.6066 H 1 noname 0.0280 45 H14 -7.2278 1.5367 1.9826 H 1 noname 0.0280 46 H15 -8.3508 -0.6010 2.4457 H 1 noname 0.0430 47 H16 -7.4799 -0.7430 3.9826 H 1 noname 0.0430 48 H17 -10.2758 0.8359 2.2908 H 1 noname 0.0443 49 H18 -9.2049 2.2298 2.5388 H 1 noname 0.0443 50 H19 -9.2919 -0.8239 5.4206 H 1 noname 0.0443 51 H20 -10.3358 -0.9549 3.9897 H 1 noname 0.0443 52 H21 -11.5328 2.7969 3.0728 H 1 noname 0.0443 53 H22 -10.4858 2.9318 4.5017 H 1 noname 0.0443 54 H23 -11.6238 -0.2419 5.9576 H 1 noname 0.0443 55 H24 -10.5388 1.1440 6.1976 H 1 noname 0.0443 56 H25 -13.5098 1.2721 5.7337 H 1 noname 0.0394 57 H26 -12.4388 2.6739 5.9547 H 1 noname 0.0394 58 H27 -13.4718 2.5550 4.5128 H 1 noname 0.0394 @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 32 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 33 1 14 9 34 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 35 1 19 12 15 1 20 13 36 1 21 13 37 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 38 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 39 1 32 21 22 1 33 21 40 1 34 21 41 1 35 22 23 1 36 22 42 1 37 22 43 1 38 23 24 1 39 23 44 1 40 23 45 1 41 24 25 1 42 24 46 1 43 24 47 1 44 25 26 1 45 25 27 1 46 26 28 1 47 26 48 1 48 26 49 1 49 27 29 1 50 27 50 1 51 27 51 1 52 28 30 1 53 28 52 1 54 28 53 1 55 29 30 1 56 29 54 1 57 29 55 1 58 30 31 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1