@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447641 48 51 1 SMALL USER_CHARGES @ATOM 1 F1 20.7538 -10.0281 2.2126 F 1 noname -0.1466 2 C1 19.6578 -10.2721 2.8766 C.2 1 noname 0.0860 3 C2 19.4548 -9.7401 4.1626 C.2 1 noname 0.1122 4 C3 18.6558 -11.0760 2.3077 C.2 1 noname 0.0407 5 O1 20.4147 -8.9541 4.7286 O.3 1 noname -0.2294 6 N1 18.2988 -10.0210 4.8196 N.2 1 noname -0.2076 7 C4 17.4649 -11.3510 3.0107 C.2 1 noname -0.0018 8 C5 20.2017 -8.3921 6.0246 C.3 1 noname 0.0441 9 C6 17.3158 -10.7950 4.2967 C.2 1 noname 0.0212 10 C7 16.4489 -12.1559 2.4398 C.2 1 noname 0.0491 11 C8 16.6508 -13.5198 2.1228 C.2 1 noname 0.1039 12 C9 15.1989 -11.5939 2.1678 C.2 1 noname 0.0054 13 O2 17.7747 -14.0087 2.3849 O.2 1 noname -0.2739 14 N2 15.6508 -14.2967 1.5509 N.3 1 noname -0.1243 15 C10 14.1509 -12.3518 1.5979 C.2 1 noname -0.0302 16 C11 14.3908 -13.7257 1.2910 C.2 1 noname 0.0014 17 C12 15.9668 -15.6866 1.2439 C.3 1 noname 0.0225 18 C13 12.8799 -11.7758 1.3299 C.2 1 noname 0.0111 19 C14 13.3148 -14.4566 0.7270 C.2 1 noname -0.0224 20 C15 17.1217 -15.8995 0.2521 C.3 1 noname -0.0366 21 C16 16.3387 -16.5605 2.4529 C.3 1 noname -0.0366 22 N3 11.9089 -12.5457 0.7880 N.2 1 noname -0.2780 23 C17 12.4738 -10.3818 1.5840 C.3 1 noname 0.0360 24 C18 12.0788 -13.8456 0.4831 C.2 1 noname 0.0258 25 C19 17.5316 -17.3654 0.4491 C.3 1 noname -0.0517 26 C20 17.0366 -17.7824 1.8430 C.3 1 noname -0.0517 27 N4 11.0598 -14.5335 -0.0478 N.3 1 noname -0.1187 28 H1 18.7988 -11.4639 1.3728 H 1 noname 0.0662 29 H2 21.0756 -7.8040 6.3037 H 1 noname 0.0535 30 H3 19.3257 -7.7421 6.0137 H 1 noname 0.0535 31 H4 20.0586 -9.1840 6.7616 H 1 noname 0.0535 32 H5 16.4718 -10.9679 4.8447 H 1 noname 0.0846 33 H6 15.0568 -10.6099 2.3918 H 1 noname 0.0638 34 H7 15.1378 -16.2115 0.7870 H 1 noname 0.0476 35 H8 13.3948 -15.4375 0.4851 H 1 noname 0.0673 36 H9 16.7886 -15.7245 -0.7718 H 1 noname 0.0283 37 H10 17.9756 -15.2615 0.4691 H 1 noname 0.0283 38 H11 17.0296 -16.0575 3.1259 H 1 noname 0.0283 39 H12 15.4457 -16.8574 3.0040 H 1 noname 0.0283 40 H13 11.6178 -10.3818 2.2590 H 1 noname 0.0296 41 H14 12.1758 -9.9248 0.6400 H 1 noname 0.0296 42 H15 13.2567 -9.7728 2.0260 H 1 noname 0.0296 43 H16 18.6145 -17.4684 0.3771 H 1 noname 0.0267 44 H17 17.0526 -17.9863 -0.3087 H 1 noname 0.0267 45 H18 16.3246 -18.6033 1.7471 H 1 noname 0.0267 46 H19 17.8726 -18.0943 2.4711 H 1 noname 0.0267 47 H20 11.1678 -15.4704 -0.2727 H 1 noname 0.1257 48 H21 10.2128 -14.0895 -0.2077 H 1 noname 0.1257 @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 28 1 8 5 8 1 9 6 9 2 10 7 10 1 11 7 9 1 12 8 29 1 13 8 30 1 14 8 31 1 15 9 32 1 16 10 11 1 17 10 12 2 18 11 13 2 19 11 14 1 20 12 15 1 21 12 33 1 22 14 16 1 23 14 17 1 24 15 18 1 25 15 16 2 26 16 19 1 27 17 20 1 28 17 21 1 29 17 34 1 30 18 22 2 31 18 23 1 32 19 24 2 33 19 35 1 34 20 25 1 35 20 36 1 36 20 37 1 37 21 26 1 38 21 38 1 39 21 39 1 40 22 24 1 41 23 40 1 42 23 41 1 43 23 42 1 44 24 27 1 45 25 26 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1