@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446585 81 86 1 SMALL USER_CHARGES @ATOM 1 F1 19.3542 -3.2517 5.0124 F 1 noname -0.1530 2 C1 20.3652 -3.2026 4.1895 C.2 1 noname 0.0669 3 C2 20.6671 -4.3036 3.3625 C.2 1 noname 0.0544 4 C3 21.1451 -2.0326 4.1395 C.2 1 noname 0.0409 5 O1 19.8491 -5.4035 3.4485 O.3 1 noname -0.1899 6 C4 21.7651 -4.2066 2.4796 C.2 1 noname 0.0039 7 C5 22.2441 -1.9405 3.2566 C.2 1 noname 0.0057 8 C6 20.0751 -6.6025 2.8296 C.2 1 noname 0.0164 9 C7 22.5480 -3.0405 2.4356 C.2 1 noname -0.0130 10 N1 23.0331 -0.8825 3.1506 N.2 1 noname -0.2315 11 C8 19.1720 -7.0695 1.8496 C.2 1 noname 0.0038 12 C9 21.1820 -7.3915 3.1946 C.2 1 noname -0.0059 13 C10 22.8260 0.3595 3.5236 C.2 1 noname 0.0597 14 C11 19.4260 -8.3255 1.2416 C.2 1 noname 0.0407 15 C12 18.0390 -6.3284 1.4556 C.2 1 noname 0.0234 16 C13 21.3850 -8.6264 2.5616 C.2 1 noname -0.0051 17 C14 23.7950 1.3725 3.3367 C.2 1 noname 0.0907 18 N2 20.5109 -9.0484 1.6157 N.2 1 noname -0.2634 19 C15 18.5529 -8.8224 0.2607 C.2 1 noname 0.0346 20 C16 17.1589 -6.8254 0.4716 C.2 1 noname 0.0426 21 C17 23.5269 2.6996 3.7187 C.2 1 noname 0.0460 22 C18 25.0720 1.1296 2.7637 C.2 1 noname 0.0881 23 C19 17.4209 -8.0794 -0.1152 C.2 1 noname 0.0550 24 O2 16.0489 -6.1513 0.0457 O.3 1 noname -0.2657 25 O3 22.3189 2.9926 4.2708 O.3 1 noname -0.2626 26 N3 24.4619 3.6996 3.5377 N.3 1 noname -0.0973 27 O4 25.4409 -0.0023 2.3818 O.2 1 noname -0.2815 28 N4 25.9629 2.1356 2.6058 N.3 1 noname 0.0972 29 O5 16.5848 -8.5773 -1.0631 O.3 1 noname -0.2611 30 C20 15.6638 -4.8833 0.5817 C.3 1 noname 0.0424 31 C21 25.6818 3.4027 2.9798 C.2 1 noname 0.0965 32 C22 24.1838 4.9817 3.9108 C.2 1 noname -0.0244 33 C23 15.3588 -9.1703 -0.6291 C.3 1 noname 0.0547 34 O6 26.5698 4.2647 2.7908 O.2 1 noname -0.2614 35 C24 23.5598 5.8658 3.0078 C.2 1 noname -0.0264 36 C25 24.5208 5.4357 5.2008 C.2 1 noname -0.0264 37 C26 14.4437 -9.3833 -1.8420 C.3 1 noname -0.0162 38 C27 23.2827 7.1898 3.3899 C.2 1 noname -0.0559 39 C28 24.2427 6.7598 5.5819 C.2 1 noname -0.0559 40 C29 14.0717 -8.0432 -2.4990 C.3 1 noname 0.0004 41 C30 23.6237 7.6458 4.6779 C.2 1 noname -0.0502 42 N5 13.4156 -7.1292 -1.5439 N.3 1 noname -0.3031 43 C31 23.3337 9.0379 5.0569 C.3 1 noname -0.0019 44 C32 13.1396 -5.8221 -2.1559 C.3 1 noname -0.0017 45 C33 12.0926 -7.6051 -1.1169 C.3 1 noname -0.0017 46 C34 12.0625 -5.1871 -1.2698 C.3 1 noname -0.0392 47 C35 11.4165 -6.3641 -0.5318 C.3 1 noname -0.0392 48 H1 20.9121 -1.2506 4.7526 H 1 noname 0.0677 49 H2 22.0000 -4.9815 1.8606 H 1 noname 0.0652 50 H3 23.3400 -2.9945 1.7926 H 1 noname 0.0646 51 H4 21.8320 -7.0685 3.9117 H 1 noname 0.0666 52 H5 21.9310 0.6075 3.9507 H 1 noname 0.0849 53 H6 17.8530 -5.4224 1.8857 H 1 noname 0.0659 54 H7 22.1859 -9.2064 2.8137 H 1 noname 0.0840 55 H8 18.7339 -9.7274 -0.1752 H 1 noname 0.0674 56 H9 22.1888 3.9346 4.5078 H 1 noname 0.2193 57 H10 26.8279 1.9407 2.2138 H 1 noname 0.1418 58 H11 16.4528 -4.1472 0.4178 H 1 noname 0.0535 59 H12 15.4588 -4.9712 1.6498 H 1 noname 0.0535 60 H13 14.7608 -4.5472 0.0758 H 1 noname 0.0535 61 H14 14.8457 -8.5283 0.0908 H 1 noname 0.0572 62 H15 15.5638 -10.1343 -0.1611 H 1 noname 0.0572 63 H16 23.3117 5.5478 2.0699 H 1 noname 0.0639 64 H17 24.9737 4.8048 5.8629 H 1 noname 0.0639 65 H18 13.5377 -9.8982 -1.5230 H 1 noname 0.0303 66 H19 14.9617 -10.0062 -2.5730 H 1 noname 0.0303 67 H20 22.8327 7.8218 2.7259 H 1 noname 0.0625 68 H21 24.4957 7.0768 6.5190 H 1 noname 0.0625 69 H22 13.4147 -8.2352 -3.3490 H 1 noname 0.0431 70 H23 14.9856 -7.5731 -2.8649 H 1 noname 0.0431 71 H24 23.6556 9.2439 6.0790 H 1 noname 0.0279 72 H25 23.8557 9.7169 4.3810 H 1 noname 0.0279 73 H26 22.2596 9.2189 4.9850 H 1 noname 0.0279 74 H27 12.7465 -5.9461 -3.1668 H 1 noname 0.0430 75 H28 14.0396 -5.2071 -2.1798 H 1 noname 0.0430 76 H29 11.5175 -7.9671 -1.9719 H 1 noname 0.0430 77 H30 12.1795 -8.3891 -0.3639 H 1 noname 0.0430 78 H31 12.5145 -4.5010 -0.5528 H 1 noname 0.0280 79 H32 11.3285 -4.6590 -1.8808 H 1 noname 0.0280 80 H33 11.6335 -6.2930 0.5351 H 1 noname 0.0280 81 H34 10.3395 -6.3930 -0.6958 H 1 noname 0.0280 @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 48 1 8 5 8 1 9 6 9 2 10 6 49 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 50 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 51 1 21 13 17 1 22 13 52 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 53 1 27 16 18 2 28 16 54 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 55 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 56 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 57 1 46 29 33 1 47 30 58 1 48 30 59 1 49 30 60 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 61 1 55 33 62 1 56 35 38 1 57 35 63 1 58 36 39 2 59 36 64 1 60 37 40 1 61 37 65 1 62 37 66 1 63 38 41 2 64 38 67 1 65 39 41 1 66 39 68 1 67 40 42 1 68 40 69 1 69 40 70 1 70 41 43 1 71 42 44 1 72 42 45 1 73 43 71 1 74 43 72 1 75 43 73 1 76 44 46 1 77 44 74 1 78 44 75 1 79 45 47 1 80 45 76 1 81 45 77 1 82 46 47 1 83 46 78 1 84 46 79 1 85 47 80 1 86 47 81 1 @SUBSTRUCTURE 1 noname 1