@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442152 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 4.7123 -14.1829 2.8433 S.3 1 noname -0.1983 2 C1 5.2022 -13.0298 4.0443 C.2 1 noname 0.0861 3 C2 3.3482 -14.5248 3.8474 C.2 1 noname 0.0283 4 N1 4.3612 -12.9038 5.0824 N.2 1 noname -0.2255 5 N2 6.3412 -12.3048 3.9854 N.3 1 noname 0.0513 6 C3 3.3152 -13.7358 4.9904 C.2 1 noname 0.0252 7 C4 2.3752 -15.5698 3.5004 C.3 1 noname 0.0602 8 C5 7.2981 -12.4317 3.0354 C.2 1 noname 0.0479 9 C6 3.0671 -16.8517 3.2515 C.2 1 noname -0.0541 10 N3 7.2191 -13.3537 2.0455 N.2 1 noname -0.2314 11 C7 8.4231 -11.5967 3.0914 C.2 1 noname 0.0001 12 C8 3.6851 -17.5527 4.3105 C.2 1 noname -0.0580 13 C9 3.1411 -17.3827 1.9465 C.2 1 noname -0.0580 14 C10 8.1771 -13.5076 1.1025 C.2 1 noname 0.0903 15 C11 9.4240 -11.7437 2.1105 C.2 1 noname 0.0470 16 C12 4.3760 -18.7516 4.0645 C.2 1 noname -0.0616 17 C13 3.8341 -18.5797 1.6995 C.2 1 noname -0.0616 18 N4 9.2590 -12.6956 1.1545 N.2 1 noname -0.2339 19 N5 8.0470 -14.4456 0.1276 N.3 1 noname -0.0511 20 C14 10.6390 -10.8856 2.1175 C.3 1 noname 0.3148 21 C15 4.4540 -19.2636 2.7586 C.2 1 noname -0.0638 22 C16 6.9230 -15.3215 0.0076 C.3 1 noname 0.0906 23 C17 9.0020 -14.5755 -0.9173 C.3 1 noname 0.0069 24 F1 11.4219 -11.1246 1.0086 F 1 noname -0.1939 25 F2 10.2309 -9.5746 1.9806 F 1 noname -0.1939 26 C18 11.4709 -11.1226 3.3346 C.2 1 noname -0.0254 27 C19 7.0050 -16.4755 0.9316 C.2 1 noname 0.0414 28 C20 6.9769 -15.7255 -1.4763 C.3 1 noname -0.0274 29 C21 8.4700 -15.7075 -1.7993 C.3 1 noname -0.0379 30 C22 11.7079 -10.1115 4.2956 C.2 1 noname -0.0194 31 C23 12.0469 -12.3965 3.5557 C.2 1 noname -0.0194 32 O1 7.1159 -17.6475 0.5117 O.2 1 noname -0.2923 33 N6 6.9389 -16.2995 2.2577 N.3 1 noname -0.0851 34 C24 12.4899 -10.3635 5.4357 C.2 1 noname -0.0013 35 C25 12.8299 -12.6525 4.6937 C.2 1 noname -0.0013 36 C26 13.0518 -11.6354 5.6367 C.2 1 noname 0.0244 37 F3 13.7748 -11.8704 6.6938 F 1 noname -0.1655 38 H1 6.4881 -11.6548 4.6894 H 1 noname 0.1381 39 H2 2.5801 -13.7947 5.6955 H 1 noname 0.0851 40 H3 1.8472 -15.2447 2.6015 H 1 noname 0.0374 41 H4 1.6421 -15.6967 4.2985 H 1 noname 0.0374 42 H5 8.5160 -10.8947 3.8265 H 1 noname 0.0677 43 H6 3.6390 -17.1846 5.2605 H 1 noname 0.0625 44 H7 2.7010 -16.8887 1.1685 H 1 noname 0.0625 45 H8 4.8260 -19.2476 4.8346 H 1 noname 0.0622 46 H9 3.8920 -18.9496 0.7506 H 1 noname 0.0622 47 H10 4.9610 -20.1295 2.5786 H 1 noname 0.0622 48 H11 5.9879 -14.7855 0.1836 H 1 noname 0.0568 49 H12 9.9880 -14.8315 -0.5242 H 1 noname 0.0436 50 H13 9.0570 -13.6495 -1.4933 H 1 noname 0.0436 51 H14 6.5319 -16.7024 -1.6732 H 1 noname 0.0288 52 H15 6.4709 -14.9654 -2.0742 H 1 noname 0.0288 53 H16 8.9239 -16.6545 -1.5052 H 1 noname 0.0280 54 H17 8.6499 -15.5124 -2.8573 H 1 noname 0.0280 55 H18 11.3078 -9.1814 4.1707 H 1 noname 0.0628 56 H19 11.8929 -13.1455 2.8797 H 1 noname 0.0628 57 H20 6.9779 -17.0675 2.8477 H 1 noname 0.1271 58 H21 6.8489 -15.4054 2.6237 H 1 noname 0.1271 59 H22 12.6468 -9.6194 6.1167 H 1 noname 0.0653 60 H23 13.2348 -13.5794 4.8327 H 1 noname 0.0653 @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 1 9 5 38 1 10 6 39 1 11 7 9 1 12 7 40 1 13 7 41 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 11 15 2 20 11 42 1 21 12 16 1 22 12 43 1 23 13 17 2 24 13 44 1 25 14 18 2 26 14 19 1 27 15 20 1 28 15 18 1 29 16 21 2 30 16 45 1 31 17 21 1 32 17 46 1 33 19 22 1 34 19 23 1 35 20 24 1 36 20 25 1 37 20 26 1 38 21 47 1 39 22 27 1 40 22 28 1 41 22 48 1 42 23 29 1 43 23 49 1 44 23 50 1 45 26 30 2 46 26 31 1 47 27 32 2 48 27 33 1 49 28 29 1 50 28 51 1 51 28 52 1 52 29 53 1 53 29 54 1 54 30 34 1 55 30 55 1 56 31 35 2 57 31 56 1 58 33 57 1 59 33 58 1 60 34 36 2 61 34 59 1 62 35 36 1 63 35 60 1 64 36 37 1 @SUBSTRUCTURE 1 noname 1