@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444259 57 59 1 SMALL USER_CHARGES @ATOM 1 F1 41.2697 -1.2471 5.4419 F 1 noname -0.1631 2 C1 40.2877 -1.6021 4.6619 C.2 1 noname 0.0430 3 C2 40.3256 -1.2890 3.2930 C.2 1 noname 0.0072 4 C3 39.1866 -2.2990 5.1880 C.2 1 noname 0.0072 5 C4 39.2656 -1.6710 2.4541 C.2 1 noname 0.0054 6 C5 38.1276 -2.6810 4.3461 C.2 1 noname 0.0054 7 C6 38.1515 -2.3740 2.9661 C.2 1 noname -0.0132 8 C7 37.0854 -2.7529 2.1162 C.2 1 noname 0.0848 9 O1 36.9244 -2.1549 1.0252 O.2 1 noname -0.2775 10 N1 36.2484 -3.7659 2.4712 N.3 1 noname -0.1296 11 C8 35.2014 -4.2359 1.7432 C.2 1 noname -0.0072 12 C9 34.1603 -3.4378 1.2233 C.2 1 noname 0.0578 13 C10 35.1013 -5.6208 1.5333 C.2 1 noname 0.0290 14 N2 33.1442 -4.0218 0.5433 N.2 1 noname -0.2428 15 N3 34.1483 -2.0997 1.4174 N.3 1 noname -0.0956 16 N4 34.0593 -6.1427 0.8443 N.2 1 noname -0.2661 17 C11 33.0792 -5.3587 0.3414 C.2 1 noname 0.0771 18 C12 33.1422 -1.2337 0.9084 C.3 1 noname 0.0130 19 N5 32.0541 -5.9227 -0.3275 N.3 1 noname -0.0710 20 C13 33.3071 -1.0376 -0.6105 C.3 1 noname -0.0349 21 C14 33.2592 0.1283 1.6124 C.3 1 noname -0.0349 22 C15 30.9751 -5.1756 -0.8734 C.3 1 noname 0.0029 23 C16 32.2361 -0.0766 -1.1484 C.3 1 noname -0.0255 24 C17 32.1881 1.0963 1.0855 C.3 1 noname -0.0255 25 C18 31.4090 -4.3866 -2.1204 C.3 1 noname -0.0404 26 C19 32.3310 1.2803 -0.4333 C.3 1 noname 0.0542 27 C20 30.3080 -3.4035 -2.5454 C.3 1 noname -0.0549 28 O2 31.2960 2.1314 -0.9053 O.3 1 noname -0.3930 29 C21 30.7649 -2.5755 -3.7523 C.3 1 noname -0.0653 30 H1 41.1226 -0.7820 2.9050 H 1 noname 0.0653 31 H2 39.1516 -2.5280 6.1821 H 1 noname 0.0653 32 H3 39.3125 -1.4329 1.4611 H 1 noname 0.0631 33 H4 37.3355 -3.1809 4.7531 H 1 noname 0.0631 34 H5 36.4514 -4.2348 3.2942 H 1 noname 0.1376 35 H6 35.8193 -6.2458 1.9013 H 1 noname 0.0858 36 H7 34.8702 -1.7077 1.9314 H 1 noname 0.1300 37 H8 32.1532 -1.6486 1.1204 H 1 noname 0.0468 38 H9 32.0401 -6.8886 -0.4104 H 1 noname 0.1312 39 H10 34.2971 -0.6296 -0.8194 H 1 noname 0.0283 40 H11 33.2091 -1.9936 -1.1204 H 1 noname 0.0283 41 H12 34.2491 0.5503 1.4345 H 1 noname 0.0283 42 H13 33.1181 -0.0066 2.6865 H 1 noname 0.0283 43 H14 30.5800 -4.4936 -0.1174 H 1 noname 0.0433 44 H15 30.1840 -5.8686 -1.1624 H 1 noname 0.0433 45 H16 32.3880 0.0684 -2.2183 H 1 noname 0.0293 46 H17 31.2480 -0.5075 -0.9854 H 1 noname 0.0293 47 H18 31.1980 0.6984 1.3115 H 1 noname 0.0293 48 H19 32.3040 2.0623 1.5785 H 1 noname 0.0293 49 H20 31.6090 -5.0845 -2.9343 H 1 noname 0.0279 50 H21 32.3180 -3.8265 -1.9073 H 1 noname 0.0279 51 H22 33.2960 1.7384 -0.6543 H 1 noname 0.0600 52 H23 30.0849 -2.7284 -1.7183 H 1 noname 0.0264 53 H24 29.4069 -3.9575 -2.8093 H 1 noname 0.0264 54 H25 31.2979 3.0274 -0.5102 H 1 noname 0.2104 55 H26 30.9879 -3.2364 -4.5903 H 1 noname 0.0230 56 H27 31.6569 -2.0054 -3.4923 H 1 noname 0.0230 57 H28 29.9709 -1.8854 -4.0403 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 2 9 5 32 1 10 6 7 1 11 6 33 1 12 7 8 1 13 8 9 2 14 8 10 1 15 10 11 1 16 10 34 1 17 11 12 2 18 11 13 1 19 12 14 1 20 12 15 1 21 13 16 2 22 13 35 1 23 14 17 2 24 15 18 1 25 15 36 1 26 16 17 1 27 17 19 1 28 18 20 1 29 18 21 1 30 18 37 1 31 19 22 1 32 19 38 1 33 20 23 1 34 20 39 1 35 20 40 1 36 21 24 1 37 21 41 1 38 21 42 1 39 22 25 1 40 22 43 1 41 22 44 1 42 23 26 1 43 23 45 1 44 23 46 1 45 24 26 1 46 24 47 1 47 24 48 1 48 25 27 1 49 25 49 1 50 25 50 1 51 26 28 1 52 26 51 1 53 27 29 1 54 27 52 1 55 27 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1