@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439765 85 89 1 SMALL USER_CHARGES @ATOM 1 F1 24.1332 -2.3865 6.3727 F 1 noname -0.1536 2 C1 23.5442 -3.5204 6.6297 C.2 1 noname 0.0621 3 C2 23.2841 -4.4443 5.5988 C.2 1 noname 0.0523 4 C3 23.1732 -3.8093 7.9547 C.2 1 noname 0.0275 5 O1 23.6391 -4.1072 4.3179 O.3 1 noname -0.1901 6 C4 22.6301 -5.6542 5.9179 C.2 1 noname -0.0008 7 C5 22.5372 -5.0222 8.2787 C.2 1 noname -0.0130 8 C6 24.0070 -5.0272 3.3760 C.2 1 noname 0.0164 9 C7 22.2591 -5.9391 7.2428 C.2 1 noname -0.0266 10 N1 22.1901 -5.2012 9.5817 N.3 1 noname -0.1294 11 C8 23.2320 -5.1981 2.2072 C.2 1 noname 0.0038 12 C9 25.1749 -5.7911 3.5601 C.2 1 noname -0.0059 13 C10 22.0011 -6.3700 10.2487 C.2 1 noname 0.0847 14 C11 23.6540 -6.1610 1.2553 C.2 1 noname 0.0407 15 C12 22.0591 -4.4561 1.9642 C.2 1 noname 0.0234 16 C13 25.5468 -6.7260 2.5842 C.2 1 noname -0.0051 17 O2 22.1310 -7.4929 9.7118 O.2 1 noname -0.2617 18 N2 21.6790 -6.3480 11.5577 N.3 1 noname 0.0753 19 N3 24.7819 -6.8809 1.4753 N.2 1 noname -0.2634 20 C14 22.8989 -6.3780 0.0904 C.2 1 noname 0.0346 21 C15 21.3110 -4.6660 0.7913 C.2 1 noname 0.0426 22 N4 21.5590 -5.2630 12.1937 N.2 1 noname -0.2661 23 C16 21.7200 -5.6469 -0.1385 C.2 1 noname 0.0550 24 O3 20.1930 -3.9140 0.6034 O.3 1 noname -0.2657 25 C17 21.2530 -5.2110 13.4347 C.2 1 noname 0.0108 26 O4 21.0110 -5.9379 -1.2624 O.3 1 noname -0.2611 27 C18 20.1730 -2.9690 -0.4695 C.3 1 noname 0.0424 28 C19 21.1239 -4.0010 14.0818 C.2 1 noname -0.0558 29 C20 19.6450 -6.3488 -1.1433 C.3 1 noname 0.0547 30 C21 22.1628 -3.0350 14.0468 C.2 1 noname -0.0382 31 C22 19.9360 -3.7290 14.8058 C.2 1 noname -0.0382 32 C23 19.1770 -6.9517 -2.4752 C.3 1 noname -0.0162 33 C24 21.9938 -1.8120 14.7248 C.2 1 noname -0.0750 34 C25 23.4317 -3.2800 13.3309 C.3 1 noname 0.0033 35 C26 19.7939 -2.4980 15.4748 C.2 1 noname -0.0750 36 C27 18.8320 -4.7079 14.8618 C.3 1 noname 0.0033 37 C28 20.0719 -8.1266 -2.9061 C.3 1 noname 0.0004 38 C29 20.8148 -1.5330 15.4358 C.2 1 noname -0.0537 39 N5 20.2928 -9.1025 -1.8182 N.3 1 noname -0.3031 40 C30 20.6678 -0.2410 16.1238 C.3 1 noname -0.0013 41 C31 19.0518 -9.8345 -1.4821 C.3 1 noname -0.0018 42 C32 21.3498 -10.0534 -2.2181 C.3 1 noname -0.0018 43 C33 19.2968 -10.7834 -0.3002 C.3 1 noname -0.0403 44 C34 21.6787 -11.0063 -1.0611 C.3 1 noname -0.0403 45 C35 20.4197 -11.7733 -0.6351 C.3 1 noname -0.0509 46 H1 23.3681 -3.1283 8.6917 H 1 noname 0.0671 47 H2 22.4111 -6.3281 5.1839 H 1 noname 0.0651 48 H3 21.7741 -6.8140 7.4409 H 1 noname 0.0640 49 H4 22.0981 -4.3971 10.1167 H 1 noname 0.1385 50 H5 25.7458 -5.6650 4.3961 H 1 noname 0.0666 51 H6 21.7430 -3.7551 2.6372 H 1 noname 0.0659 52 H7 26.3898 -7.2869 2.7072 H 1 noname 0.0840 53 H8 21.5510 -7.1899 12.0217 H 1 noname 0.1604 54 H9 23.1959 -7.0829 -0.5845 H 1 noname 0.0674 55 H10 21.0759 -6.0499 13.9328 H 1 noname 0.0859 56 H11 19.2100 -2.4590 -0.4664 H 1 noname 0.0535 57 H12 20.9639 -2.2290 -0.3344 H 1 noname 0.0535 58 H13 20.3029 -3.4680 -1.4304 H 1 noname 0.0535 59 H14 19.5439 -7.1028 -0.3603 H 1 noname 0.0572 60 H15 19.0100 -5.4978 -0.9003 H 1 noname 0.0572 61 H16 18.1470 -7.2917 -2.3721 H 1 noname 0.0303 62 H17 19.2110 -6.1817 -3.2461 H 1 noname 0.0303 63 H18 22.7377 -1.1140 14.6998 H 1 noname 0.0628 64 H19 24.1337 -2.4559 13.4689 H 1 noname 0.0280 65 H20 23.8947 -4.1929 13.7069 H 1 noname 0.0280 66 H21 23.2397 -3.3889 12.2639 H 1 noname 0.0280 67 H22 18.9370 -2.3019 15.9928 H 1 noname 0.0628 68 H23 17.9880 -4.3259 15.4388 H 1 noname 0.0280 69 H24 18.4879 -4.9288 13.8519 H 1 noname 0.0280 70 H25 19.1809 -5.6288 15.3298 H 1 noname 0.0280 71 H26 19.6259 -8.6206 -3.7701 H 1 noname 0.0431 72 H27 21.0348 -7.7096 -3.2071 H 1 noname 0.0431 73 H28 19.7028 -0.1699 16.6298 H 1 noname 0.0279 74 H29 21.4597 -0.1279 16.8648 H 1 noname 0.0279 75 H30 20.7408 0.5699 15.3979 H 1 noname 0.0279 76 H31 18.7058 -10.4074 -2.3451 H 1 noname 0.0430 77 H32 18.2728 -9.1325 -1.1891 H 1 noname 0.0430 78 H33 21.0277 -10.6324 -3.0860 H 1 noname 0.0430 79 H34 22.2557 -9.5044 -2.4771 H 1 noname 0.0430 80 H35 19.5797 -10.1983 0.5767 H 1 noname 0.0279 81 H36 18.3818 -11.3333 -0.0801 H 1 noname 0.0279 82 H37 22.4446 -11.7143 -1.3801 H 1 noname 0.0279 83 H38 22.0566 -10.4283 -0.2161 H 1 noname 0.0279 84 H39 20.6426 -12.3812 0.2408 H 1 noname 0.0267 85 H40 20.0987 -12.4232 -1.4500 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 34 1 52 31 35 2 53 31 36 1 54 32 37 1 55 32 61 1 56 32 62 1 57 33 38 2 58 33 63 1 59 34 64 1 60 34 65 1 61 34 66 1 62 35 38 1 63 35 67 1 64 36 68 1 65 36 69 1 66 36 70 1 67 37 39 1 68 37 71 1 69 37 72 1 70 38 40 1 71 39 41 1 72 39 42 1 73 40 73 1 74 40 74 1 75 40 75 1 76 41 43 1 77 41 76 1 78 41 77 1 79 42 44 1 80 42 78 1 81 42 79 1 82 43 45 1 83 43 80 1 84 43 81 1 85 44 45 1 86 44 82 1 87 44 83 1 88 45 84 1 89 45 85 1 @SUBSTRUCTURE 1 noname 1