@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4054 37 39 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9295 2.0225 0.2636 Cl 1 noname -0.0766 2 C1 4.6244 2.5346 1.8566 C.2 1 noname 0.0159 3 C2 3.4254 2.2306 2.5586 C.2 1 noname 0.0269 4 C3 5.6323 3.2946 2.4816 C.2 1 noname -0.0208 5 C4 2.4065 1.4597 1.9407 C.2 1 noname 0.0610 6 C5 3.2664 2.7027 3.8905 C.2 1 noname 0.0159 7 C6 5.4653 3.7546 3.7946 C.2 1 noname -0.0360 8 C7 2.3514 0.0449 2.0807 C.2 1 noname 0.1122 9 C8 1.4195 2.0977 1.1748 C.2 1 noname 0.0178 10 Cl2 1.8804 2.4018 4.8275 Cl 1 noname -0.0766 11 C9 4.2883 3.4597 4.4955 C.2 1 noname -0.0208 12 O1 3.2253 -0.5340 2.7667 O.2 1 noname -0.2722 13 N1 1.3464 -0.6879 1.4788 N.3 1 noname -0.0953 14 C10 0.4015 1.3458 0.5579 C.2 1 noname 0.0079 15 C11 0.3794 -0.0569 0.7209 C.2 1 noname 0.0578 16 C12 1.2984 -2.1188 1.6348 C.3 1 noname 0.0989 17 C13 -0.6104 1.9319 -0.2219 C.2 1 noname 0.0250 18 N2 -0.6075 -0.7718 0.1219 N.2 1 noname -0.2111 19 C14 0.1904 -2.5217 2.4608 C.2 1 noname 0.1469 20 N3 -1.5634 1.1550 -0.7889 N.2 1 noname -0.2378 21 C15 -1.5714 -0.1868 -0.6239 C.2 1 noname 0.0862 22 O2 -0.6485 -3.2896 2.0139 O.2 1 noname -0.2489 23 O3 0.1084 -2.0397 3.6988 O.3 1 noname -0.2052 24 N4 -2.5234 -0.9317 -1.1908 N.3 1 noname -0.0800 25 C16 -1.0175 -2.3736 4.5108 C.3 1 noname 0.0454 26 H1 6.4972 3.5186 1.9866 H 1 noname 0.0638 27 H2 6.2002 4.3037 4.2396 H 1 noname 0.0623 28 H3 1.4394 3.1137 1.0618 H 1 noname 0.0638 29 H4 4.1842 3.8037 5.4515 H 1 noname 0.0638 30 H5 1.2164 -2.5887 0.6519 H 1 noname 0.0548 31 H6 2.2043 -2.5077 2.1019 H 1 noname 0.0548 32 H7 -0.6345 2.9419 -0.3679 H 1 noname 0.0848 33 H8 -2.5225 -1.8926 -1.0658 H 1 noname 0.1273 34 H9 -3.2135 -0.5097 -1.7257 H 1 noname 0.1273 35 H10 -0.9156 -1.8876 5.4808 H 1 noname 0.0536 36 H11 -1.9365 -2.0286 4.0338 H 1 noname 0.0536 37 H12 -1.0675 -3.4535 4.6558 H 1 noname 0.0536 @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 26 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 27 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 28 1 18 11 29 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 19 1 25 16 30 1 26 16 31 1 27 17 20 2 28 17 32 1 29 18 21 2 30 19 22 2 31 19 23 1 32 20 21 1 33 21 24 1 34 23 25 1 35 24 33 1 36 24 34 1 37 25 35 1 38 25 36 1 39 25 37 1 @SUBSTRUCTURE 1 noname 1