@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440182 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 23.0783 -15.2848 -0.3621 S.3 1 noname -0.1913 2 C1 21.3813 -15.2247 -0.0080 C.2 1 noname 0.0712 3 C2 23.1033 -13.5627 -0.1990 C.2 1 noname 0.0510 4 N1 20.9112 -13.9846 0.2169 N.2 1 noname -0.2143 5 C3 20.5732 -16.3797 0.0299 C.2 1 noname 0.0021 6 C4 21.8532 -13.0386 0.1210 C.2 1 noname 0.0343 7 C5 24.3352 -12.7866 -0.4039 C.3 1 noname 0.0418 8 C6 19.1942 -16.2976 0.3230 C.2 1 noname 0.0139 9 C7 21.1372 -17.6476 -0.2289 C.2 1 noname 0.0012 10 C8 21.5592 -11.6156 0.3160 C.3 1 noname 0.0447 11 C9 24.8682 -12.9726 -1.8349 C.3 1 noname -0.0512 12 C10 18.3991 -17.4556 0.3540 C.2 1 noname 0.0429 13 C11 20.3461 -18.8155 -0.1998 C.2 1 noname 0.0269 14 S2 22.4631 -10.9805 1.7421 S.3 1 noname -0.0320 15 C12 26.1451 -12.1485 -2.0389 C.3 1 noname -0.0650 16 F1 17.1270 -17.3665 0.6251 F 1 noname -0.1629 17 C13 18.9760 -18.7086 0.0931 C.2 1 noname 0.0342 18 O1 20.8321 -20.0685 -0.4438 O.3 1 noname -0.2703 19 C14 22.0521 -9.2975 1.7682 C.2 1 noname 0.0777 20 C15 22.2040 -20.3125 -0.7727 C.3 1 noname 0.0765 21 N2 21.2110 -8.7684 0.8473 N.2 1 noname -0.2615 22 N3 22.5810 -8.4924 2.7193 N.2 1 noname -0.2615 23 C16 22.4140 -21.8135 -0.9986 C.3 1 noname 0.0671 24 C17 20.8849 -7.4554 0.8553 C.2 1 noname 0.0379 25 C18 22.2890 -7.1713 2.7723 C.2 1 noname 0.0379 26 O2 21.6619 -22.2474 -2.1236 O.3 1 noname -0.3938 27 N4 20.0489 -6.9853 -0.0786 N.3 1 noname -0.1151 28 C19 21.4199 -6.6033 1.8314 C.2 1 noname -0.0235 29 N5 22.8409 -6.4203 3.7334 N.3 1 noname -0.1151 30 H1 24.1582 -11.7246 -0.2319 H 1 noname 0.0325 31 H2 25.0872 -13.1336 0.3060 H 1 noname 0.0325 32 H3 18.7621 -15.3915 0.5140 H 1 noname 0.0660 33 H4 22.1311 -17.7285 -0.4418 H 1 noname 0.0657 34 H5 20.4901 -11.4845 0.4901 H 1 noname 0.0451 35 H6 21.8431 -11.0595 -0.5778 H 1 noname 0.0451 36 H7 25.0961 -14.0255 -2.0129 H 1 noname 0.0267 37 H8 24.1161 -12.6425 -2.5538 H 1 noname 0.0267 38 H9 26.5140 -12.2975 -3.0538 H 1 noname 0.0230 39 H10 25.9281 -11.0905 -1.8878 H 1 noname 0.0230 40 H11 26.9081 -12.4675 -1.3288 H 1 noname 0.0230 41 H12 18.3970 -19.5495 0.1152 H 1 noname 0.0680 42 H13 22.4750 -19.7764 -1.6837 H 1 noname 0.0596 43 H14 22.8470 -19.9864 0.0462 H 1 noname 0.0596 44 H15 23.4719 -22.0074 -1.1786 H 1 noname 0.0587 45 H16 22.0939 -22.3634 -0.1126 H 1 noname 0.0587 46 H17 21.7439 -23.2033 -2.3226 H 1 noname 0.2101 47 H18 19.8068 -6.0473 -0.0895 H 1 noname 0.1257 48 H19 19.6868 -7.5883 -0.7465 H 1 noname 0.1257 49 H20 21.1868 -5.6093 1.8554 H 1 noname 0.0689 50 H21 23.4389 -6.8282 4.3784 H 1 noname 0.1257 51 H22 22.6429 -5.4722 3.7865 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 30 1 13 7 31 1 14 8 12 1 15 8 32 1 16 9 13 2 17 9 33 1 18 10 14 1 19 10 34 1 20 10 35 1 21 11 15 1 22 11 36 1 23 11 37 1 24 12 16 1 25 12 17 2 26 13 18 1 27 13 17 1 28 14 19 1 29 15 38 1 30 15 39 1 31 15 40 1 32 17 41 1 33 18 20 1 34 19 21 2 35 19 22 1 36 20 23 1 37 20 42 1 38 20 43 1 39 21 24 1 40 22 25 2 41 23 26 1 42 23 44 1 43 23 45 1 44 24 27 1 45 24 28 2 46 25 29 1 47 25 28 1 48 26 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 29 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1