@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442159 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 10.6573 -19.0404 1.6963 S.3 1 noname -0.1708 2 C1 11.4692 -20.4703 2.2634 C.2 1 noname 0.1061 3 C2 12.0512 -18.1654 2.2194 C.2 1 noname 0.0544 4 N1 12.6871 -20.2763 2.8004 N.2 1 noname -0.1985 5 N2 10.9692 -21.7232 2.1914 N.3 1 noname 0.0539 6 N3 12.2422 -16.8264 2.1214 N.2 1 noname -0.1861 7 C3 13.0271 -18.9823 2.7824 C.2 1 noname 0.0756 8 C4 9.7642 -22.0672 1.6805 C.2 1 noname 0.0472 9 C5 13.3861 -16.2334 2.5645 C.2 1 noname 0.0667 10 C6 14.2190 -18.4133 3.2535 C.2 1 noname 0.0239 11 N4 8.8932 -21.1551 1.1855 N.2 1 noname -0.2340 12 C7 9.4081 -23.4240 1.6635 C.2 1 noname -0.0015 13 O1 13.5800 -14.8914 2.4635 O.3 1 noname -0.2437 14 C8 14.4010 -17.0223 3.1435 C.2 1 noname 0.0237 15 C9 7.6892 -21.5021 0.6756 C.2 1 noname 0.0884 16 C10 8.1572 -23.7900 1.1266 C.2 1 noname 0.0463 17 C11 12.5730 -14.0724 1.8666 C.3 1 noname 0.0440 18 N5 7.3442 -22.8100 0.6506 N.2 1 noname -0.2366 19 N6 6.8342 -20.5831 0.1867 N.3 1 noname -0.0667 20 C12 7.7382 -25.2159 1.0636 C.3 1 noname 0.3147 21 C13 7.1061 -19.1871 0.1757 C.3 1 noname 0.0144 22 F1 7.7131 -25.7088 2.3526 F 1 noname -0.1939 23 F2 6.4382 -25.3328 0.6207 F 1 noname -0.1939 24 C14 8.6161 -26.0018 0.1467 C.2 1 noname -0.0254 25 C15 6.0511 -18.4881 -0.6991 C.3 1 noname -0.0348 26 C16 7.0641 -18.5991 1.6007 C.3 1 noname -0.0348 27 C17 9.4330 -27.0607 0.6078 C.2 1 noname -0.0194 28 C18 8.6541 -25.6847 -1.2311 C.2 1 noname -0.0194 29 C19 6.2991 -16.9711 -0.7361 C.3 1 noname -0.0255 30 C20 7.3180 -17.0851 1.5668 C.3 1 noname -0.0255 31 C21 10.2569 -27.7776 -0.2770 C.2 1 noname -0.0013 32 C22 9.4760 -26.3987 -2.1190 C.2 1 noname -0.0013 33 C23 6.2730 -16.3871 0.6838 C.3 1 noname 0.0542 34 C24 10.2789 -27.4476 -1.6419 C.2 1 noname 0.0244 35 O2 6.5590 -14.9971 0.6249 O.3 1 noname -0.3930 36 F3 11.0418 -28.1115 -2.4628 F 1 noname -0.1655 37 H1 11.5281 -22.4371 2.5345 H 1 noname 0.1381 38 H2 14.9439 -18.9992 3.6685 H 1 noname 0.0647 39 H3 10.0441 -24.1340 2.0286 H 1 noname 0.0677 40 H4 15.2609 -16.5883 3.4785 H 1 noname 0.0668 41 H5 12.9089 -13.0354 1.8756 H 1 noname 0.0535 42 H6 12.4010 -14.3793 0.8337 H 1 noname 0.0535 43 H7 11.6420 -14.1484 2.4296 H 1 noname 0.0535 44 H8 6.0012 -20.8960 -0.1962 H 1 noname 0.1315 45 H9 8.0911 -19.0091 -0.2621 H 1 noname 0.0469 46 H10 5.0541 -18.6801 -0.2981 H 1 noname 0.0283 47 H11 6.1061 -18.8800 -1.7150 H 1 noname 0.0283 48 H12 6.0871 -18.7920 2.0468 H 1 noname 0.0283 49 H13 7.8300 -19.0660 2.2197 H 1 noname 0.0283 50 H14 9.4350 -27.3146 1.5958 H 1 noname 0.0628 51 H15 8.0760 -24.9247 -1.5920 H 1 noname 0.0628 52 H16 5.5221 -16.4951 -1.3350 H 1 noname 0.0293 53 H17 7.2700 -16.7741 -1.1920 H 1 noname 0.0293 54 H18 7.2590 -16.6881 2.5808 H 1 noname 0.0293 55 H19 8.3169 -16.8951 1.1698 H 1 noname 0.0293 56 H20 10.8399 -28.5375 0.0769 H 1 noname 0.0653 57 H21 9.4879 -26.1516 -3.1089 H 1 noname 0.0653 58 H22 5.2810 -16.5281 1.1159 H 1 noname 0.0600 59 H23 6.5570 -14.5471 1.4949 H 1 noname 0.2104 @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 7 1 8 5 8 1 9 5 37 1 10 6 9 1 11 7 10 2 12 8 11 2 13 8 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 38 1 18 11 15 1 19 12 16 2 20 12 39 1 21 13 17 1 22 14 40 1 23 15 18 2 24 15 19 1 25 16 20 1 26 16 18 1 27 17 41 1 28 17 42 1 29 17 43 1 30 19 21 1 31 19 44 1 32 20 22 1 33 20 23 1 34 20 24 1 35 21 25 1 36 21 26 1 37 21 45 1 38 24 27 2 39 24 28 1 40 25 29 1 41 25 46 1 42 25 47 1 43 26 30 1 44 26 48 1 45 26 49 1 46 27 31 1 47 27 50 1 48 28 32 2 49 28 51 1 50 29 33 1 51 29 52 1 52 29 53 1 53 30 33 1 54 30 54 1 55 30 55 1 56 31 34 2 57 31 56 1 58 32 34 1 59 32 57 1 60 33 35 1 61 33 58 1 62 34 36 1 63 35 59 1 @SUBSTRUCTURE 1 noname 1