@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446597 79 84 1 SMALL USER_CHARGES @ATOM 1 F1 25.8389 -12.4646 5.3412 F 1 noname -0.1530 2 C1 25.6288 -11.6906 4.3133 C.2 1 noname 0.0669 3 C2 24.5308 -11.9135 3.4574 C.2 1 noname 0.0544 4 C3 26.5178 -10.6296 4.0573 C.2 1 noname 0.0409 5 O1 23.6608 -12.9405 3.6904 O.3 1 noname -0.1899 6 C4 24.3138 -11.0465 2.3705 C.2 1 noname 0.0039 7 C5 26.3138 -9.7746 2.9534 C.2 1 noname 0.0057 8 C6 23.7558 -14.0854 2.9475 C.2 1 noname 0.0164 9 C7 25.1967 -9.9814 2.1235 C.2 1 noname -0.0130 10 N1 27.1087 -8.7566 2.6645 N.2 1 noname -0.2315 11 C8 22.7707 -14.4024 1.9826 C.2 1 noname 0.0038 12 C9 24.8257 -14.9723 3.1715 C.2 1 noname -0.0059 13 C10 28.4136 -8.6885 2.7946 C.2 1 noname 0.0598 14 C11 22.9087 -15.6143 1.2577 C.2 1 noname 0.0407 15 C12 21.6727 -13.5603 1.7147 C.2 1 noname 0.0234 16 C13 24.9096 -16.1562 2.4246 C.2 1 noname -0.0051 17 C14 29.1526 -7.5335 2.4476 C.2 1 noname 0.0910 18 N2 23.9586 -16.4352 1.4997 N.2 1 noname -0.2634 19 C15 21.9587 -15.9642 0.2848 C.2 1 noname 0.0346 20 C16 20.7207 -13.9053 0.7297 C.2 1 noname 0.0426 21 C17 30.5585 -7.5375 2.5257 C.2 1 noname 0.0489 22 C18 28.5525 -6.3295 1.9957 C.2 1 noname 0.0881 23 C19 20.8767 -15.1112 0.0158 C.2 1 noname 0.0550 24 O2 19.6387 -13.1282 0.4248 O.3 1 noname -0.2657 25 O3 31.1864 -8.6654 2.9527 O.3 1 noname -0.2624 26 N3 31.2984 -6.4305 2.1617 N.3 1 noname -0.0845 27 O4 27.3145 -6.1905 1.8828 O.2 1 noname -0.2815 28 N4 29.3094 -5.2585 1.6647 N.3 1 noname 0.0973 29 O5 19.9916 -15.4902 -0.9420 O.3 1 noname -0.2611 30 C20 19.3957 -11.8613 1.0398 C.3 1 noname 0.0424 31 C21 30.6584 -5.2905 1.7398 C.2 1 noname 0.0984 32 C22 32.6643 -6.4645 2.2008 C.2 1 noname 0.0305 33 C23 19.9756 -14.7721 -2.1789 C.3 1 noname 0.0547 34 O6 31.2733 -4.2525 1.4008 O.2 1 noname -0.2611 35 C24 33.3742 -6.1704 3.3848 C.2 1 noname 0.0702 36 C25 33.3802 -6.7884 1.0289 C.2 1 noname 0.0048 37 C26 19.1756 -15.5731 -3.2159 C.3 1 noname -0.0162 38 F2 32.7402 -5.8794 4.4878 F 1 noname -0.1553 39 C27 34.7812 -6.1884 3.3898 C.2 1 noname 0.0513 40 C28 34.7851 -6.8053 1.0349 C.2 1 noname -0.0024 41 C29 19.6655 -17.0300 -3.2908 C.3 1 noname 0.0006 42 C30 35.4871 -6.5034 2.2129 C.2 1 noname 0.0434 43 N5 21.1384 -17.1059 -3.3928 N.3 1 noname -0.2986 44 F3 36.7900 -6.5113 2.2169 F 1 noname -0.1633 45 C31 21.6013 -16.7559 -4.7517 C.3 1 noname 0.0219 46 C32 21.6063 -18.4598 -3.0397 C.3 1 noname 0.0219 47 C33 23.1342 -16.8168 -4.8106 C.3 1 noname 0.0595 48 C34 23.1392 -18.5057 -3.0927 C.3 1 noname 0.0595 49 O7 23.5782 -18.1037 -4.3886 O.3 1 noname -0.3786 50 H1 27.3117 -10.4766 4.6804 H 1 noname 0.0677 51 H2 23.5138 -11.1914 1.7545 H 1 noname 0.0652 52 H3 25.0287 -9.3644 1.3286 H 1 noname 0.0646 53 H4 25.5346 -14.7623 3.8756 H 1 noname 0.0666 54 H5 28.9166 -9.5105 3.1366 H 1 noname 0.0849 55 H6 21.5647 -12.6893 2.2357 H 1 noname 0.0659 56 H7 25.6816 -16.8061 2.5746 H 1 noname 0.0840 57 H8 22.0596 -16.8351 -0.2381 H 1 noname 0.0674 58 H9 32.1633 -8.6134 2.9838 H 1 noname 0.2193 59 H10 28.8734 -4.4475 1.3658 H 1 noname 0.1418 60 H11 20.2176 -11.1752 0.8298 H 1 noname 0.0535 61 H12 19.2806 -11.9802 2.1188 H 1 noname 0.0535 62 H13 18.4746 -11.4442 0.6319 H 1 noname 0.0535 63 H14 20.9925 -14.6371 -2.5539 H 1 noname 0.0572 64 H15 19.5126 -13.7931 -2.0429 H 1 noname 0.0572 65 H16 32.8772 -7.0044 0.1679 H 1 noname 0.0641 66 H17 19.2745 -15.0970 -4.1908 H 1 noname 0.0303 67 H18 18.1225 -15.5720 -2.9308 H 1 noname 0.0303 68 H19 35.2931 -5.9704 4.2458 H 1 noname 0.0684 69 H20 35.2921 -7.0353 0.1780 H 1 noname 0.0653 70 H21 19.1974 -17.5299 -4.1407 H 1 noname 0.0431 71 H22 19.3424 -17.5319 -2.3778 H 1 noname 0.0431 72 H23 21.1873 -17.4548 -5.4796 H 1 noname 0.0454 73 H24 21.2833 -15.7458 -5.0076 H 1 noname 0.0454 74 H25 21.2853 -18.7098 -2.0267 H 1 noname 0.0454 75 H26 21.1963 -19.1927 -3.7357 H 1 noname 0.0454 76 H27 23.4672 -16.6378 -5.8335 H 1 noname 0.0579 77 H28 23.5552 -16.0518 -4.1566 H 1 noname 0.0579 78 H29 23.4822 -19.5207 -2.8906 H 1 noname 0.0579 79 H30 23.5512 -17.8317 -2.3397 H 1 noname 0.0579 @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 50 1 8 5 8 1 9 6 9 2 10 6 51 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 52 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 53 1 21 13 17 1 22 13 54 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 55 1 27 16 18 2 28 16 56 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 57 1 33 20 24 1 34 20 23 2 35 21 25 1 36 21 26 1 37 22 27 2 38 22 28 1 39 23 29 1 40 24 30 1 41 25 58 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 59 1 46 29 33 1 47 30 60 1 48 30 61 1 49 30 62 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 63 1 55 33 64 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 65 1 60 37 41 1 61 37 66 1 62 37 67 1 63 39 42 2 64 39 68 1 65 40 42 1 66 40 69 1 67 41 43 1 68 41 70 1 69 41 71 1 70 42 44 1 71 43 45 1 72 43 46 1 73 45 47 1 74 45 72 1 75 45 73 1 76 46 48 1 77 46 74 1 78 46 75 1 79 47 49 1 80 47 76 1 81 47 77 1 82 48 49 1 83 48 78 1 84 48 79 1 @SUBSTRUCTURE 1 noname 1