@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442277 38 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9003 -8.1715 6.6246 Cl 1 noname -0.0607 2 C1 3.9902 -6.9955 7.2016 C.2 1 noname 0.0542 3 C2 4.4881 -7.1645 8.5156 C.2 1 noname 0.0560 4 C3 4.3881 -5.8675 6.4207 C.2 1 noname 0.0302 5 F1 4.1571 -8.1784 9.2737 F 1 noname -0.1575 6 C4 5.3720 -6.2254 9.0626 C.2 1 noname 0.0108 7 C5 5.2840 -4.9265 7.0047 C.2 1 noname 0.0006 8 C6 3.8791 -5.6704 5.0258 C.3 1 noname 0.0348 9 C7 5.7660 -5.1134 8.3127 C.2 1 noname -0.0095 10 Cl2 5.8540 -3.5335 6.2187 Cl 1 noname -0.0816 11 S1 5.2430 -5.4444 3.8599 S.3 1 noname -0.1006 12 C8 2.8640 -4.5144 4.9288 C.3 1 noname -0.0487 13 C9 4.5269 -5.4663 2.2800 C.2 1 noname -0.0033 14 C10 3.8839 -6.6052 1.7710 C.2 1 noname 0.0474 15 C11 4.5919 -4.3163 1.4770 C.2 1 noname -0.0060 16 N1 3.3329 -6.5632 0.5361 N.2 1 noname -0.2588 17 N2 3.8148 -7.7441 2.4740 N.3 1 noname -0.1125 18 C12 4.0128 -4.2783 0.1861 C.2 1 noname -0.0343 19 C13 3.3728 -5.4612 -0.2517 C.2 1 noname 0.0107 20 C14 4.0718 -3.1093 -0.6327 C.2 1 noname 0.0282 21 C15 5.1227 -2.1703 -0.5367 C.2 1 noname 0.0263 22 C16 3.0868 -2.8103 -1.5996 C.2 1 noname 0.0263 23 N3 5.1596 -1.0733 -1.3296 N.2 1 noname -0.2152 24 N4 3.1687 -1.6972 -2.3666 N.2 1 noname -0.2152 25 C17 4.1946 -0.8272 -2.2425 C.2 1 noname 0.0530 26 H1 5.7310 -6.3484 10.0107 H 1 noname 0.0654 27 H2 3.3451 -6.5483 4.6778 H 1 noname 0.0468 28 H3 6.4109 -4.4424 8.7348 H 1 noname 0.0639 29 H4 2.4070 -4.5203 3.9389 H 1 noname 0.0245 30 H5 3.3430 -3.5504 5.0818 H 1 noname 0.0245 31 H6 2.0780 -4.6474 5.6738 H 1 noname 0.0245 32 H7 5.0568 -3.4923 1.8581 H 1 noname 0.0642 33 H8 3.3678 -8.5161 2.0941 H 1 noname 0.1258 34 H9 4.2158 -7.7981 3.3551 H 1 noname 0.1258 35 H10 2.9438 -5.5121 -1.1756 H 1 noname 0.0846 36 H11 5.8846 -2.3102 0.1263 H 1 noname 0.0847 37 H12 2.2827 -3.4252 -1.7296 H 1 noname 0.0847 38 H13 4.2406 0.0047 -2.8315 H 1 noname 0.1061 @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 2 33 20 22 1 34 21 23 1 35 21 36 1 36 22 24 2 37 22 37 1 38 23 25 2 39 24 25 1 40 25 38 1 @SUBSTRUCTURE 1 noname 1