@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443495 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.7908 -13.1580 1.7592 Cl 1 noname -0.0804 2 C1 11.4358 -13.2429 1.3772 C.2 1 noname -0.0088 3 C2 12.0608 -14.4929 1.1703 C.2 1 noname 0.0282 4 C3 12.2018 -12.0638 1.2593 C.2 1 noname 0.0044 5 N1 13.3828 -14.5599 0.8553 N.2 1 noname -0.2436 6 C4 13.5688 -12.1727 0.9463 C.2 1 noname 0.0019 7 C5 14.1217 -13.4308 0.7423 C.2 1 noname 0.0660 8 C6 14.5768 -11.2266 0.7443 C.2 1 noname -0.0014 9 N2 15.4118 -13.2787 0.4314 N.3 1 noname -0.0295 10 C7 14.4098 -9.8196 0.7834 C.2 1 noname -0.0356 11 C8 15.7368 -11.9686 0.4344 C.2 1 noname -0.0862 12 C9 14.8718 -9.0135 -0.2795 C.2 1 noname -0.0330 13 C10 13.7707 -9.1955 1.8775 C.2 1 noname -0.0411 14 C11 17.0608 -11.5246 0.1874 C.2 1 noname -0.0449 15 C12 14.7097 -7.6134 -0.2585 C.2 1 noname -0.0424 16 C13 13.6056 -7.8014 1.9095 C.2 1 noname -0.0532 17 C14 17.5988 -10.3755 0.8085 C.2 1 noname -0.0333 18 C15 17.8967 -12.2716 -0.6715 C.2 1 noname -0.0333 19 C16 14.0746 -7.0133 0.8465 C.2 1 noname -0.0465 20 C17 15.2067 -6.7973 -1.3804 C.3 1 noname 0.0278 21 C18 18.9208 -9.9704 0.5565 C.2 1 noname -0.0243 22 C19 19.2187 -11.8675 -0.9225 C.2 1 noname -0.0243 23 N3 14.5036 -7.1243 -2.5714 N.3 1 noname -0.0783 24 C20 19.7418 -10.7134 -0.3153 C.2 1 noname 0.0010 25 C21 14.7776 -6.5482 -3.7594 C.2 1 noname 0.0369 26 O1 21.0347 -10.3844 -0.6083 O.3 1 noname -0.2770 27 O2 15.6806 -5.6881 -3.8634 O.2 1 noname -0.2977 28 C22 14.0075 -6.9402 -4.9385 C.3 1 noname 0.0095 29 C23 21.6817 -9.2393 -0.0452 C.3 1 noname 0.0423 30 H1 11.5237 -15.3579 1.2513 H 1 noname 0.0856 31 H2 11.7728 -11.1477 1.3953 H 1 noname 0.0646 32 H3 16.0277 -14.0047 0.2494 H 1 noname 0.1543 33 H4 15.3297 -9.4444 -1.0855 H 1 noname 0.0632 34 H5 13.4297 -9.7514 2.6636 H 1 noname 0.0629 35 H6 13.1456 -7.3603 2.7066 H 1 noname 0.0622 36 H7 17.0407 -9.8274 1.4636 H 1 noname 0.0630 37 H8 17.5457 -13.1145 -1.1305 H 1 noname 0.0630 38 H9 13.9505 -6.0002 0.8786 H 1 noname 0.0626 39 H10 16.2727 -6.9912 -1.5164 H 1 noname 0.0483 40 H11 15.0726 -5.7332 -1.1714 H 1 noname 0.0483 41 H12 19.2827 -9.1354 1.0166 H 1 noname 0.0650 42 H13 19.8027 -12.4175 -1.5524 H 1 noname 0.0650 43 H14 13.7975 -7.7872 -2.5304 H 1 noname 0.1313 44 H15 14.3514 -6.3831 -5.8104 H 1 noname 0.0324 45 H16 14.1374 -8.0072 -5.1194 H 1 noname 0.0324 46 H17 12.9514 -6.7261 -4.7704 H 1 noname 0.0324 47 H18 22.7017 -9.1882 -0.4272 H 1 noname 0.0535 48 H19 21.1527 -8.3282 -0.3302 H 1 noname 0.0535 49 H20 21.7157 -9.3202 1.0417 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 2 9 6 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 8 11 2 14 9 11 1 15 9 32 1 16 10 12 2 17 10 13 1 18 11 14 1 19 12 15 1 20 12 33 1 21 13 16 2 22 13 34 1 23 14 17 2 24 14 18 1 25 15 19 2 26 15 20 1 27 16 19 1 28 16 35 1 29 17 21 1 30 17 36 1 31 18 22 2 32 18 37 1 33 19 38 1 34 20 23 1 35 20 39 1 36 20 40 1 37 21 24 2 38 21 41 1 39 22 24 1 40 22 42 1 41 23 25 1 42 23 43 1 43 24 26 1 44 25 27 2 45 25 28 1 46 26 29 1 47 28 44 1 48 28 45 1 49 28 46 1 50 29 47 1 51 29 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1