@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439769 78 82 1 SMALL USER_CHARGES @ATOM 1 F1 9.2160 -7.4560 1.5756 F 1 noname -0.1536 2 C1 9.7819 -7.4459 2.7507 C.2 1 noname 0.0621 3 C2 9.3559 -8.3339 3.7598 C.2 1 noname 0.0523 4 C3 10.8149 -6.5278 3.0118 C.2 1 noname 0.0275 5 O1 8.3278 -9.2049 3.5498 O.3 1 noname -0.1901 6 C4 9.9628 -8.2869 5.0278 C.2 1 noname -0.0008 7 C5 11.4378 -6.4908 4.2738 C.2 1 noname -0.0130 8 C6 8.4978 -10.3738 2.8558 C.2 1 noname 0.0164 9 C7 10.9998 -7.3748 5.2819 C.2 1 noname -0.0266 10 N1 12.3958 -5.5527 4.4859 N.3 1 noname -0.1294 11 C8 7.5597 -10.7258 1.8598 C.2 1 noname 0.0038 12 C9 9.5567 -11.2548 3.1548 C.2 1 noname -0.0059 13 C10 13.5578 -5.7277 5.1679 C.2 1 noname 0.0847 14 C11 7.7187 -11.9638 1.1859 C.2 1 noname 0.0407 15 C12 6.4817 -9.8867 1.5089 C.2 1 noname 0.0234 16 C13 9.6667 -12.4668 2.4569 C.2 1 noname -0.0051 17 O2 13.8908 -6.8317 5.6540 O.2 1 noname -0.2617 18 N2 14.4098 -4.6977 5.3350 N.3 1 noname 0.0752 19 N3 8.7526 -12.7787 1.5059 N.2 1 noname -0.2634 20 C14 6.8066 -12.3467 0.1909 C.2 1 noname 0.0346 21 C15 5.5676 -10.2637 0.5009 C.2 1 noname 0.0426 22 N4 14.1477 -3.5356 4.9100 N.2 1 noname -0.2659 23 C16 5.7396 -11.4997 -0.1550 C.2 1 noname 0.0550 24 O3 4.5065 -9.4857 0.1279 O.3 1 noname -0.2657 25 C17 14.9447 -2.5465 5.0711 C.2 1 noname 0.0176 26 O4 4.8825 -11.9317 -1.1169 O.3 1 noname -0.2611 27 C18 4.2655 -8.1886 0.6800 C.3 1 noname 0.0424 28 C19 14.6476 -1.2765 4.6141 C.2 1 noname -0.0052 29 C20 4.8255 -11.2486 -2.3719 C.3 1 noname 0.0547 30 C21 15.6286 -0.2644 4.6971 C.2 1 noname 0.0485 31 C22 13.3846 -0.9504 4.0731 C.2 1 noname -0.0038 32 C23 3.9694 -12.0636 -3.3539 C.3 1 noname -0.0162 33 C24 15.3776 1.0535 4.2521 C.2 1 noname 0.0418 34 C25 13.1145 0.3526 3.6281 C.2 1 noname -0.0262 35 C26 4.6784 -13.3566 -3.7989 C.3 1 noname 0.0004 36 N5 16.3415 2.0206 4.3392 N.2 1 noname -0.0147 37 C27 14.1025 1.3446 3.7172 C.2 1 noname 0.0333 38 N6 5.1354 -14.1875 -2.6628 N.3 1 noname -0.3031 39 O5 16.1365 3.1547 3.9972 O.2 1 noname -0.1447 40 O6 17.4455 1.7836 4.7622 O.3 1 noname -0.1447 41 C28 3.9924 -14.7885 -1.9428 C.3 1 noname -0.0018 42 C29 6.0404 -15.2465 -3.1538 C.3 1 noname -0.0018 43 C30 4.4873 -15.5815 -0.7247 C.3 1 noname -0.0403 44 C31 6.6033 -16.0625 -1.9807 C.3 1 noname -0.0403 45 C32 5.4573 -16.6835 -1.1707 C.3 1 noname -0.0509 46 H1 11.1109 -5.8788 2.2798 H 1 noname 0.0671 47 H2 9.6458 -8.9148 5.7668 H 1 noname 0.0651 48 H3 11.4258 -7.3478 6.2089 H 1 noname 0.0640 49 H4 12.2548 -4.6787 4.0899 H 1 noname 0.1385 50 H5 10.2367 -11.0228 3.8779 H 1 noname 0.0666 51 H6 6.3606 -8.9937 1.9879 H 1 noname 0.0659 52 H7 10.4267 -13.1128 2.6669 H 1 noname 0.0840 53 H8 15.2367 -4.8536 5.8170 H 1 noname 0.1604 54 H9 6.9196 -13.2397 -0.2900 H 1 noname 0.0674 55 H10 15.8056 -2.7025 5.5421 H 1 noname 0.0859 56 H11 3.3864 -7.7596 0.2010 H 1 noname 0.0535 57 H12 4.0815 -8.2626 1.7530 H 1 noname 0.0535 58 H13 5.1204 -7.5346 0.4990 H 1 noname 0.0535 59 H14 4.3724 -10.2656 -2.2399 H 1 noname 0.0572 60 H15 5.8275 -11.1296 -2.7879 H 1 noname 0.0572 61 H16 16.5456 -0.4884 5.0871 H 1 noname 0.0653 62 H17 12.6535 -1.6594 4.0042 H 1 noname 0.0629 63 H18 3.0134 -12.3006 -2.8898 H 1 noname 0.0303 64 H19 3.7804 -11.4546 -4.2379 H 1 noname 0.0303 65 H20 12.1974 0.5796 3.2412 H 1 noname 0.0623 66 H21 4.0044 -13.9315 -4.4348 H 1 noname 0.0431 67 H22 5.5444 -13.0625 -4.3948 H 1 noname 0.0431 68 H23 13.8905 2.2876 3.3912 H 1 noname 0.0647 69 H24 3.4333 -15.4515 -2.6057 H 1 noname 0.0430 70 H25 3.3253 -14.0065 -1.5807 H 1 noname 0.0430 71 H26 5.5063 -15.9115 -3.8357 H 1 noname 0.0430 72 H27 6.8773 -14.7935 -3.6857 H 1 noname 0.0430 73 H28 4.9963 -14.9045 -0.0376 H 1 noname 0.0279 74 H29 3.6363 -16.0335 -0.2147 H 1 noname 0.0279 75 H30 7.1903 -15.4095 -1.3347 H 1 noname 0.0279 76 H31 7.2453 -16.8565 -2.3637 H 1 noname 0.0279 77 H32 5.8623 -17.1895 -0.2936 H 1 noname 0.0267 78 H33 4.9252 -17.4084 -1.7886 H 1 noname 0.0267 @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 46 1 8 5 8 1 9 6 9 2 10 6 47 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 48 1 16 10 13 1 17 10 49 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 50 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 51 1 28 16 19 2 29 16 52 1 30 18 22 1 31 18 53 1 32 20 23 1 33 20 54 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 55 1 41 26 29 1 42 27 56 1 43 27 57 1 44 27 58 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 59 1 49 29 60 1 50 30 33 1 51 30 61 1 52 31 34 2 53 31 62 1 54 32 35 1 55 32 63 1 56 32 64 1 57 33 36 1 58 33 37 2 59 34 37 1 60 34 65 1 61 35 38 1 62 35 66 1 63 35 67 1 64 36 39 2 65 36 40 1 66 37 68 1 67 38 41 1 68 38 42 1 69 41 43 1 70 41 69 1 71 41 70 1 72 42 44 1 73 42 71 1 74 42 72 1 75 43 45 1 76 43 73 1 77 43 74 1 78 44 45 1 79 44 75 1 80 44 76 1 81 45 77 1 82 45 78 1 @SUBSTRUCTURE 1 noname 1