@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442825 52 54 1 SMALL USER_CHARGES @ATOM 1 F1 10.3563 -1.1372 2.4506 F 1 noname -0.1507 2 C1 11.3133 -0.8872 1.6067 C.2 1 noname 0.0766 3 C2 11.9292 -1.8602 0.7747 C.2 1 noname 0.0471 4 C3 11.7512 0.4478 1.5417 C.2 1 noname 0.0549 5 N1 11.6692 -3.2012 0.6727 N.3 1 noname -0.1249 6 C4 12.9632 -1.4381 -0.0852 C.2 1 noname 0.0118 7 N2 12.7482 0.8008 0.6957 N.2 1 noname -0.2431 8 C5 10.7691 -4.0141 1.2948 C.2 1 noname 0.0868 9 C6 13.3622 -0.0941 -0.1121 C.2 1 noname -0.0013 10 O1 9.9421 -3.6001 2.1368 O.2 1 noname -0.2773 11 C7 10.7501 -5.3911 0.9688 C.2 1 noname -0.0051 12 C8 9.5520 -6.1341 1.0509 C.2 1 noname 0.0035 13 C9 11.9211 -6.0561 0.5509 C.2 1 noname -0.0089 14 C10 9.5040 -7.5091 0.7219 C.2 1 noname -0.0156 15 C11 11.8930 -7.4211 0.2309 C.2 1 noname -0.0322 16 C12 8.2509 -8.1680 0.7850 C.2 1 noname -0.0212 17 C13 10.6990 -8.1640 0.3190 C.2 1 noname -0.0128 18 C14 7.5349 -8.2380 2.0000 C.2 1 noname 0.0087 19 C15 7.6859 -8.7470 -0.3709 C.2 1 noname -0.0207 20 C16 10.7839 -9.6090 0.0150 C.3 1 noname 0.0185 21 C17 6.2808 -8.8840 2.0820 C.2 1 noname 0.0015 22 C18 6.4388 -9.3879 -0.3099 C.2 1 noname -0.0380 23 N3 11.0189 -9.8080 -1.4169 N.3 1 noname -0.3264 24 C19 5.6018 -8.9549 3.2881 C.2 1 noname 0.0879 25 C20 5.7438 -9.4559 0.9081 C.2 1 noname -0.0038 26 O2 4.4477 -9.3649 3.3321 O.2 1 noname -0.2583 27 O3 6.2077 -8.5889 4.4201 O.3 1 noname -0.2076 28 C21 5.5217 -8.6998 5.6682 C.3 1 noname 0.0565 29 C22 6.4536 -8.2328 6.7933 C.3 1 noname -0.0318 30 C23 5.7596 -8.3527 8.1564 C.3 1 noname -0.0632 31 H1 11.3202 1.1608 2.1328 H 1 noname 0.0871 32 H2 12.2301 -3.6621 0.0307 H 1 noname 0.1375 33 H3 13.4321 -2.1071 -0.6981 H 1 noname 0.0656 34 H4 14.1111 0.2089 -0.7351 H 1 noname 0.0839 35 H5 8.6940 -5.6590 1.3409 H 1 noname 0.0637 36 H6 12.8070 -5.5531 0.4849 H 1 noname 0.0630 37 H7 12.7560 -7.8821 -0.0600 H 1 noname 0.0626 38 H8 7.9358 -7.8160 2.8411 H 1 noname 0.0637 39 H9 8.1768 -8.7010 -1.2649 H 1 noname 0.0629 40 H10 11.6109 -10.0510 0.5741 H 1 noname 0.0476 41 H11 9.8778 -10.1440 0.2960 H 1 noname 0.0476 42 H12 6.0368 -9.8039 -1.1498 H 1 noname 0.0623 43 H13 11.0268 -10.8180 -1.5788 H 1 noname 0.1187 44 H14 10.2008 -9.4369 -1.9058 H 1 noname 0.1187 45 H15 4.8397 -9.9299 0.9351 H 1 noname 0.0631 46 H16 4.6266 -8.0748 5.6552 H 1 noname 0.0573 47 H17 5.2366 -9.7388 5.8413 H 1 noname 0.0573 48 H18 7.3536 -8.8487 6.7943 H 1 noname 0.0287 49 H19 6.7336 -7.1927 6.6213 H 1 noname 0.0287 50 H20 6.4386 -8.0167 8.9394 H 1 noname 0.0231 51 H21 4.8626 -7.7327 8.1684 H 1 noname 0.0231 52 H22 5.4856 -9.3917 8.3394 H 1 noname 0.0231 @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 31 1 8 5 8 1 9 5 32 1 10 6 9 2 11 6 33 1 12 7 9 1 13 8 10 2 14 8 11 1 15 9 34 1 16 11 12 2 17 11 13 1 18 12 14 1 19 12 35 1 20 13 15 2 21 13 36 1 22 14 16 1 23 14 17 2 24 15 17 1 25 15 37 1 26 16 18 2 27 16 19 1 28 17 20 1 29 18 21 1 30 18 38 1 31 19 22 2 32 19 39 1 33 20 23 1 34 20 40 1 35 20 41 1 36 21 24 1 37 21 25 2 38 22 25 1 39 22 42 1 40 23 43 1 41 23 44 1 42 24 26 2 43 24 27 1 44 25 45 1 45 27 28 1 46 28 29 1 47 28 46 1 48 28 47 1 49 29 30 1 50 29 48 1 51 29 49 1 52 30 50 1 53 30 51 1 54 30 52 1 @SUBSTRUCTURE 1 noname 1