@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442827 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 10.3000 -1.3052 -1.0440 F 1 noname -0.1507 2 C1 11.2889 -1.1211 -0.2200 C.2 1 noname 0.0766 3 C2 11.8868 -2.1460 0.5599 C.2 1 noname 0.0471 4 C3 11.7889 0.1907 -0.1280 C.2 1 noname 0.0549 5 N1 11.5698 -3.4760 0.6279 N.3 1 noname -0.1249 6 C4 12.9698 -1.8000 1.3949 C.2 1 noname 0.0118 7 N2 12.8288 0.4708 0.6929 N.2 1 noname -0.2431 8 C5 10.5989 -4.2239 0.0300 C.2 1 noname 0.0868 9 C6 13.4297 -0.4761 1.4499 C.2 1 noname -0.0013 10 O1 9.7259 -3.7379 -0.7218 O.2 1 noname -0.2773 11 C7 10.5568 -5.6138 0.2910 C.2 1 noname -0.0051 12 C8 11.7347 -6.3307 0.5941 C.2 1 noname 0.0035 13 C9 9.3388 -6.3197 0.2481 C.2 1 noname -0.0089 14 C10 11.7177 -7.7196 0.8651 C.2 1 noname -0.0156 15 C11 9.2998 -7.6956 0.5191 C.2 1 noname -0.0322 16 C12 12.9576 -8.3646 1.1221 C.2 1 noname -0.0209 17 C13 10.4727 -8.4056 0.8421 C.2 1 noname -0.0128 18 C14 13.8285 -7.8765 2.1231 C.2 1 noname 0.0099 19 C15 13.3655 -9.4795 0.3592 C.2 1 noname -0.0195 20 C16 10.3166 -9.8394 1.1731 C.3 1 noname 0.0185 21 C17 15.0784 -8.4824 2.3782 C.2 1 noname 0.0020 22 C18 14.6004 -10.1004 0.6042 C.2 1 noname -0.0377 23 N3 10.0826 -10.6124 -0.0497 N.3 1 noname -0.3264 24 C19 15.9153 -7.9764 3.3602 C.2 1 noname 0.1023 25 C20 15.4483 -9.6063 1.6073 C.2 1 noname -0.0025 26 O2 16.8602 -8.6413 3.7652 O.2 1 noname -0.2546 27 O3 15.7323 -6.7194 3.7912 O.3 1 noname -0.1520 28 C21 16.2542 -6.1994 4.9432 C.2 1 noname 0.0061 29 C22 16.4401 -6.9553 6.1211 C.2 1 noname -0.0184 30 C23 16.5721 -4.8284 4.9512 C.2 1 noname -0.0184 31 C24 16.9571 -6.3503 7.2801 C.2 1 noname -0.0492 32 C25 17.0890 -4.2214 6.1092 C.2 1 noname -0.0492 33 C26 17.2830 -4.9834 7.2731 C.2 1 noname -0.0636 34 H1 11.3719 0.9408 -0.6819 H 1 noname 0.0871 35 H2 12.1448 -3.9859 1.2180 H 1 noname 0.1375 36 H3 13.4287 -2.5090 1.9679 H 1 noname 0.0656 37 H4 14.2116 -0.2280 2.0559 H 1 noname 0.0839 38 H5 12.6286 -5.8337 0.6001 H 1 noname 0.0637 39 H6 8.4678 -5.8337 0.0261 H 1 noname 0.0630 40 H7 8.4018 -8.1805 0.4951 H 1 noname 0.0626 41 H8 13.5464 -7.0665 2.6801 H 1 noname 0.0637 42 H9 12.7665 -9.8454 -0.3816 H 1 noname 0.0629 43 H10 11.1945 -10.2394 1.6781 H 1 noname 0.0476 44 H11 9.4666 -9.9714 1.8451 H 1 noname 0.0476 45 H12 14.8834 -10.9083 0.0493 H 1 noname 0.0623 46 H13 9.2056 -10.2743 -0.4516 H 1 noname 0.1187 47 H14 9.9246 -11.5803 0.2373 H 1 noname 0.1187 48 H15 16.3452 -10.0673 1.7693 H 1 noname 0.0631 49 H16 16.1971 -7.9453 6.1381 H 1 noname 0.0650 50 H17 16.4291 -4.2704 4.1093 H 1 noname 0.0650 51 H18 17.0910 -6.9033 8.1271 H 1 noname 0.0623 52 H19 17.3210 -3.2284 6.1042 H 1 noname 0.0623 53 H20 17.6569 -4.5433 8.1142 H 1 noname 0.0622 @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 34 1 8 5 8 1 9 5 35 1 10 6 9 2 11 6 36 1 12 7 9 1 13 8 10 2 14 8 11 1 15 9 37 1 16 11 12 2 17 11 13 1 18 12 14 1 19 12 38 1 20 13 15 2 21 13 39 1 22 14 16 1 23 14 17 2 24 15 17 1 25 15 40 1 26 16 18 2 27 16 19 1 28 17 20 1 29 18 21 1 30 18 41 1 31 19 22 2 32 19 42 1 33 20 23 1 34 20 43 1 35 20 44 1 36 21 24 1 37 21 25 2 38 22 25 1 39 22 45 1 40 23 46 1 41 23 47 1 42 24 26 2 43 24 27 1 44 25 48 1 45 27 28 1 46 28 29 2 47 28 30 1 48 29 31 1 49 29 49 1 50 30 32 2 51 30 50 1 52 31 33 2 53 31 51 1 54 32 33 1 55 32 52 1 56 33 53 1 @SUBSTRUCTURE 1 noname 1