@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444243 60 62 1 SMALL USER_CHARGES @ATOM 1 F1 13.4495 -8.0549 5.1858 F 1 noname -0.1655 2 C1 12.7095 -7.0348 4.8529 C.2 1 noname 0.0231 3 C2 12.5394 -6.7008 3.4980 C.2 1 noname -0.0062 4 C3 12.0804 -6.2668 5.8479 C.2 1 noname -0.0062 5 C4 11.7404 -5.6008 3.1401 C.2 1 noname -0.0366 6 C5 11.2814 -5.1668 5.4879 C.2 1 noname -0.0366 7 C6 11.1034 -4.8268 4.1321 C.2 1 noname -0.0511 8 C7 10.2704 -3.6738 3.7451 C.3 1 noname 0.0281 9 N1 9.1464 -4.1127 2.9922 N.3 1 noname -0.0714 10 C8 8.2284 -3.2627 2.4723 C.2 1 noname 0.0231 11 O1 8.3944 -2.0377 2.6764 O.2 1 noname -0.2919 12 C9 7.1214 -3.7367 1.7224 C.2 1 noname 0.0004 13 C10 6.1424 -2.8886 1.1505 C.2 1 noname 0.0740 14 C11 6.9404 -5.1176 1.5005 C.2 1 noname 0.0459 15 N2 5.1124 -3.4216 0.4476 N.2 1 noname -0.2378 16 N3 6.1894 -1.5407 1.2836 N.3 1 noname -0.0935 17 N4 5.8914 -5.5845 0.7856 N.2 1 noname -0.2610 18 C12 4.9724 -4.7514 0.2557 C.2 1 noname 0.0927 19 C13 5.2384 -0.6456 0.7196 C.3 1 noname 0.0129 20 N5 3.9464 -5.2584 -0.4521 N.3 1 noname -0.0674 21 C14 5.3823 -0.5716 -0.8141 C.3 1 noname -0.0349 22 C15 5.4733 0.7492 1.3256 C.3 1 noname -0.0349 23 C16 2.9464 -4.4444 -1.0430 C.3 1 noname 0.0029 24 C17 4.3873 0.4433 -1.4000 C.3 1 noname -0.0255 25 C18 4.4763 1.7642 0.7447 C.3 1 noname -0.0255 26 C19 1.9344 -5.3303 -1.7830 C.3 1 noname -0.0404 27 C20 4.6102 1.8323 -0.7830 C.3 1 noname 0.0542 28 C21 0.8504 -4.4673 -2.4469 C.3 1 noname -0.0549 29 O2 3.6452 2.7353 -1.3020 O.3 1 noname -0.3930 30 C22 -0.1525 -5.3502 -3.1998 C.3 1 noname -0.0653 31 H1 12.9954 -7.2537 2.7711 H 1 noname 0.0653 32 H2 12.2014 -6.5048 6.8329 H 1 noname 0.0653 33 H3 11.6224 -5.3648 2.1552 H 1 noname 0.0627 34 H4 10.8284 -4.6158 6.2179 H 1 noname 0.0627 35 H5 9.9174 -3.1398 4.6301 H 1 noname 0.0483 36 H6 10.8703 -2.9868 3.1442 H 1 noname 0.0483 37 H7 9.0384 -5.0636 2.8443 H 1 noname 0.1317 38 H8 7.6023 -5.7965 1.8775 H 1 noname 0.0849 39 H9 6.9053 -1.1606 1.8156 H 1 noname 0.1299 40 H10 4.2284 -0.9706 0.9777 H 1 noname 0.0468 41 H11 3.8934 -6.2203 -0.5621 H 1 noname 0.1312 42 H12 6.3982 -0.2695 -1.0711 H 1 noname 0.0283 43 H13 5.1823 -1.5475 -1.2560 H 1 noname 0.0283 44 H14 6.4902 1.0783 1.1077 H 1 noname 0.0283 45 H15 5.3403 0.7003 2.4067 H 1 noname 0.0283 46 H16 3.4053 -3.7524 -1.7520 H 1 noname 0.0433 47 H17 2.4274 -3.8754 -0.2681 H 1 noname 0.0433 48 H18 4.5283 0.5014 -2.4799 H 1 noname 0.0293 49 H19 3.3693 0.1114 -1.1930 H 1 noname 0.0293 50 H20 4.6793 2.7483 1.1698 H 1 noname 0.0293 51 H21 3.4613 1.4653 1.0088 H 1 noname 0.0293 52 H22 1.4664 -6.0142 -1.0739 H 1 noname 0.0279 53 H23 2.4543 -5.9072 -2.5489 H 1 noname 0.0279 54 H24 5.6081 2.1883 -1.0450 H 1 noname 0.0600 55 H25 1.3173 -3.7773 -3.1508 H 1 noname 0.0264 56 H26 0.3224 -3.8963 -1.6829 H 1 noname 0.0264 57 H27 3.7272 3.6524 -0.9659 H 1 noname 0.2104 58 H28 -0.6335 -6.0381 -2.5038 H 1 noname 0.0230 59 H29 0.3643 -5.9181 -3.9737 H 1 noname 0.0230 60 H30 -0.9115 -4.7202 -3.6637 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 32 1 8 5 7 2 9 5 33 1 10 6 7 1 11 6 34 1 12 7 8 1 13 8 9 1 14 8 35 1 15 8 36 1 16 9 10 1 17 9 37 1 18 10 11 2 19 10 12 1 20 12 13 2 21 12 14 1 22 13 15 1 23 13 16 1 24 14 17 2 25 14 38 1 26 15 18 2 27 16 19 1 28 16 39 1 29 17 18 1 30 18 20 1 31 19 21 1 32 19 22 1 33 19 40 1 34 20 23 1 35 20 41 1 36 21 24 1 37 21 42 1 38 21 43 1 39 22 25 1 40 22 44 1 41 22 45 1 42 23 26 1 43 23 46 1 44 23 47 1 45 24 27 1 46 24 48 1 47 24 49 1 48 25 27 1 49 25 50 1 50 25 51 1 51 26 28 1 52 26 52 1 53 26 53 1 54 27 29 1 55 27 54 1 56 28 30 1 57 28 55 1 58 28 56 1 59 29 57 1 60 30 58 1 61 30 59 1 62 30 60 1 @SUBSTRUCTURE 1 noname 1