@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446434 47 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.6665 -13.5262 -4.0008 Cl 1 noname -0.0796 2 C1 15.8614 -13.1222 -2.8668 C.2 1 noname -0.0073 3 C2 15.5614 -12.3682 -1.7108 C.2 1 noname 0.0094 4 C3 17.1844 -13.5481 -3.0988 C.2 1 noname -0.0077 5 N1 14.3114 -11.9201 -1.4418 N.3 1 noname 0.0094 6 C4 16.5933 -12.0391 -0.8148 C.2 1 noname -0.0420 7 C5 18.2303 -13.2331 -2.1987 C.2 1 noname -0.0505 8 C6 13.3604 -12.6551 -0.8148 C.2 1 noname 0.0267 9 C7 17.9083 -12.4681 -1.0548 C.2 1 noname -0.0368 10 C8 19.5622 -13.6711 -2.4387 C.2 1 noname 0.0112 11 N2 13.5943 -13.9350 -0.3937 N.2 1 noname -0.2874 12 C9 12.0944 -12.0750 -0.5997 C.2 1 noname -0.0215 13 C10 20.7032 -13.4360 -1.6747 C.2 1 noname 0.0288 14 C11 20.0402 -14.4440 -3.4936 C.2 1 noname -0.0734 15 C12 12.6683 -14.7089 0.2342 C.2 1 noname 0.0020 16 C13 11.1254 -12.8570 0.0442 C.2 1 noname 0.0285 17 N3 21.7621 -14.0310 -2.2466 N.2 1 noname -0.2955 18 N4 21.3601 -14.6270 -3.3236 N.3 1 noname -0.0277 19 C14 11.4013 -14.1549 0.4573 C.2 1 noname -0.0588 20 N5 9.8553 -12.5709 0.3712 N.3 1 noname -0.0276 21 C15 22.2151 -15.3629 -4.1805 C.3 1 noname -0.0384 22 C16 10.2523 -14.6529 1.0523 C.2 1 noname -0.0218 23 C17 9.2963 -13.6349 0.9832 C.2 1 noname -0.0901 24 C18 7.9763 -13.6848 1.4603 C.2 1 noname 0.0181 25 C19 7.0233 -12.6778 1.3963 C.2 1 noname 0.0331 26 C20 7.3273 -14.7328 2.0973 C.2 1 noname -0.0686 27 N6 5.8873 -13.1147 1.9644 N.2 1 noname -0.2937 28 N7 6.0763 -14.3297 2.3763 N.3 1 noname -0.0269 29 C21 5.0803 -15.0997 3.0293 C.3 1 noname -0.0377 30 H1 17.3833 -14.0951 -3.9377 H 1 noname 0.0645 31 H2 14.0874 -11.0161 -1.7098 H 1 noname 0.1357 32 H3 16.3883 -11.4881 0.0201 H 1 noname 0.0640 33 H4 18.6282 -12.2130 -0.3777 H 1 noname 0.0629 34 H5 11.8854 -11.1230 -0.9017 H 1 noname 0.0676 35 H6 20.7421 -12.8960 -0.8107 H 1 noname 0.0863 36 H7 19.4902 -14.8150 -4.2676 H 1 noname 0.0815 37 H8 12.8923 -15.6599 0.5293 H 1 noname 0.0847 38 H9 9.4093 -11.7289 0.1943 H 1 noname 0.1528 39 H10 21.6640 -15.7789 -5.0265 H 1 noname 0.0453 40 H11 23.0000 -14.7059 -4.5575 H 1 noname 0.0453 41 H12 22.6720 -16.1788 -3.6195 H 1 noname 0.0453 42 H13 10.1323 -15.5808 1.4603 H 1 noname 0.0650 43 H14 7.1582 -11.7528 0.9854 H 1 noname 0.0863 44 H15 7.7262 -15.6457 2.3173 H 1 noname 0.0816 45 H16 4.2183 -15.2066 2.3704 H 1 noname 0.0453 46 H17 4.7713 -14.5876 3.9414 H 1 noname 0.0453 47 H18 5.4552 -16.0916 3.2874 H 1 noname 0.0453 @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 5 8 1 9 5 31 1 10 6 9 2 11 6 32 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 33 1 17 10 13 1 18 10 14 2 19 11 15 1 20 12 16 2 21 12 34 1 22 13 17 2 23 13 35 1 24 14 18 1 25 14 36 1 26 15 19 2 27 15 37 1 28 16 20 1 29 16 19 1 30 17 18 1 31 18 21 1 32 19 22 1 33 20 23 1 34 20 38 1 35 21 39 1 36 21 40 1 37 21 41 1 38 22 23 2 39 22 42 1 40 23 24 1 41 24 25 1 42 24 26 2 43 25 27 2 44 25 43 1 45 26 28 1 46 26 44 1 47 27 28 1 48 28 29 1 49 29 45 1 50 29 46 1 51 29 47 1 @SUBSTRUCTURE 1 noname 1