@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442284 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.5213 -9.3393 2.3519 Cl 1 noname -0.0607 2 C1 9.4732 -9.7193 0.6930 C.2 1 noname 0.0542 3 C2 8.9102 -8.7542 -0.1759 C.2 1 noname 0.0560 4 C3 9.9581 -10.9582 0.1761 C.2 1 noname 0.0302 5 F1 8.4421 -7.6082 0.2461 F 1 noname -0.1575 6 C4 8.8301 -9.0042 -1.5518 C.2 1 noname 0.0108 7 C5 9.8711 -11.1821 -1.2288 C.2 1 noname 0.0006 8 C6 10.5261 -12.0112 1.0791 C.3 1 noname 0.0348 9 C7 9.3100 -10.2091 -2.0747 C.2 1 noname -0.0095 10 Cl2 10.4240 -12.5871 -2.0077 Cl 1 noname -0.0816 11 S1 9.4051 -12.4291 2.4351 S.3 1 noname -0.1006 12 C8 11.9150 -11.6361 1.6261 C.3 1 noname -0.0487 13 C9 7.9870 -12.9990 1.6152 C.2 1 noname -0.0033 14 C10 7.9660 -14.2380 0.9562 C.2 1 noname 0.0469 15 C11 6.8360 -12.1960 1.5762 C.2 1 noname -0.0065 16 N1 6.8470 -14.6269 0.3033 N.2 1 noname -0.2588 17 N2 9.0349 -15.0439 0.9633 N.3 1 noname -0.1125 18 C12 5.6750 -12.6070 0.8823 C.2 1 noname -0.0344 19 C13 5.7249 -13.8669 0.2463 C.2 1 noname 0.0102 20 C14 4.5169 -11.7849 0.8184 C.2 1 noname 0.0126 21 C15 4.3359 -10.5059 1.3394 C.2 1 noname 0.0293 22 C16 3.2949 -12.0609 0.2144 C.2 1 noname -0.0682 23 N3 3.0968 -10.0748 1.0555 N.2 1 noname -0.2950 24 N4 2.4869 -11.0028 0.3894 N.3 1 noname -0.0245 25 C17 1.1528 -10.8858 -0.0764 C.3 1 noname -0.0380 26 H1 8.4241 -8.3081 -2.1787 H 1 noname 0.0654 27 H2 10.6791 -12.9451 0.5471 H 1 noname 0.0468 28 H3 9.2440 -10.3661 -3.0827 H 1 noname 0.0639 29 H4 12.5890 -11.4070 0.7992 H 1 noname 0.0245 30 H5 11.8640 -10.7781 2.2932 H 1 noname 0.0245 31 H6 12.3180 -12.4830 2.1822 H 1 noname 0.0245 32 H7 6.8630 -11.2950 2.0533 H 1 noname 0.0642 33 H8 8.9989 -15.8948 0.5013 H 1 noname 0.1258 34 H9 9.8408 -14.7779 1.4323 H 1 noname 0.1258 35 H10 4.9219 -14.2248 -0.2705 H 1 noname 0.0846 36 H11 5.0318 -9.9668 1.8554 H 1 noname 0.0863 37 H12 3.0448 -12.9188 -0.2784 H 1 noname 0.0815 38 H13 1.0818 -10.0327 -0.7524 H 1 noname 0.0453 39 H14 0.4888 -10.7237 0.7725 H 1 noname 0.0453 40 H15 0.8398 -11.7867 -0.6064 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 8 1 8 6 9 2 9 6 26 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 27 1 15 9 28 1 16 11 13 1 17 12 29 1 18 12 30 1 19 12 31 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 32 1 26 16 19 2 27 17 33 1 28 17 34 1 29 18 20 1 30 18 19 1 31 19 35 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 36 1 36 22 24 1 37 22 37 1 38 23 24 1 39 24 25 1 40 25 38 1 41 25 39 1 42 25 40 1 @SUBSTRUCTURE 1 noname 1