@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446598 79 84 1 SMALL USER_CHARGES @ATOM 1 F1 8.2496 -11.5098 1.4884 F 1 noname -0.1530 2 C1 8.9786 -11.5098 2.5694 C.2 1 noname 0.0669 3 C2 8.7395 -12.4457 3.5975 C.2 1 noname 0.0544 4 C3 10.0015 -10.5528 2.7085 C.2 1 noname 0.0409 5 O1 7.7225 -13.3527 3.5015 O.3 1 noname -0.1899 6 C4 9.5225 -12.4017 4.7655 C.2 1 noname 0.0039 7 C5 10.8045 -10.5237 3.8645 C.2 1 noname 0.0057 8 C6 7.9164 -14.5686 2.9036 C.2 1 noname 0.0164 9 C7 10.5504 -11.4517 4.8975 C.2 1 noname -0.0130 10 N1 11.7384 -9.5897 3.9516 N.2 1 noname -0.2315 11 C8 7.1304 -14.9326 1.7876 C.2 1 noname 0.0038 12 C9 8.8594 -15.4816 3.4146 C.2 1 noname -0.0059 13 C10 12.9374 -9.7036 4.4736 C.2 1 noname 0.0597 14 C11 7.3334 -16.2065 1.1986 C.2 1 noname 0.0407 15 C12 6.1664 -14.0666 1.2336 C.2 1 noname 0.0234 16 C13 9.0173 -16.7305 2.7967 C.2 1 noname -0.0051 17 C14 13.8473 -8.6226 4.5777 C.2 1 noname 0.0907 18 N2 8.2593 -17.0495 1.7197 N.2 1 noname -0.2634 19 C15 6.5853 -16.5925 0.0737 C.2 1 noname 0.0346 20 C16 5.4213 -14.4425 0.0957 C.2 1 noname 0.0426 21 C17 13.5583 -7.3036 4.1797 C.2 1 noname 0.0460 22 C18 15.1343 -8.8435 5.1297 C.2 1 noname 0.0881 23 C19 5.6423 -15.7094 -0.4802 C.2 1 noname 0.0550 24 O2 4.4923 -13.6275 -0.4902 O.3 1 noname -0.2657 25 O3 12.3483 -7.0195 3.6317 O.3 1 noname -0.2626 26 N3 14.4822 -6.2896 4.3467 N.3 1 noname -0.0970 27 O4 15.5053 -9.9745 5.5147 O.2 1 noname -0.2815 28 N4 16.0182 -7.8305 5.2628 N.3 1 noname 0.0972 29 O5 4.9383 -16.0994 -1.5731 O.3 1 noname -0.2611 30 C20 4.1983 -12.3184 0.0048 C.3 1 noname 0.0424 31 C21 15.7152 -6.5695 4.8878 C.2 1 noname 0.0965 32 C22 14.1762 -5.0065 3.9998 C.2 1 noname -0.0180 33 C23 5.3362 -15.5963 -2.8521 C.3 1 noname 0.0547 34 O6 16.5951 -5.6955 5.0628 O.2 1 noname -0.2614 35 C24 14.4521 -4.5275 2.7028 C.2 1 noname -0.0078 36 C25 13.5822 -4.1425 4.9428 C.2 1 noname -0.0078 37 C26 4.2112 -15.8473 -3.8660 C.3 1 noname -0.0162 38 C27 14.1461 -3.2004 2.3558 C.2 1 noname 0.0023 39 C28 13.2761 -2.8154 4.5968 C.2 1 noname 0.0023 40 C29 3.0061 -14.9233 -3.6040 C.3 1 noname 0.0006 41 C30 13.5570 -2.3424 3.3029 C.2 1 noname 0.0308 42 N5 2.4731 -15.0502 -2.2299 N.3 1 noname -0.2986 43 F2 13.2720 -1.1124 2.9819 F 1 noname -0.1652 44 C31 1.8101 -16.3532 -2.0179 C.3 1 noname 0.0219 45 C32 1.5181 -13.9572 -1.9579 C.3 1 noname 0.0219 46 C33 1.2930 -16.4472 -0.5749 C.3 1 noname 0.0595 47 C34 1.0020 -14.0592 -0.5149 C.3 1 noname 0.0595 48 O7 0.4280 -15.3461 -0.3068 O.3 1 noname -0.3786 49 H1 10.1635 -9.8747 1.9615 H 1 noname 0.0677 50 H2 9.3414 -13.0587 5.5245 H 1 noname 0.0652 51 H3 11.1034 -11.4296 5.7545 H 1 noname 0.0646 52 H4 9.4203 -15.2436 4.2317 H 1 noname 0.0666 53 H5 13.2293 -10.6196 4.8237 H 1 noname 0.0849 54 H6 6.0123 -13.1495 1.6527 H 1 noname 0.0659 55 H7 9.7023 -17.3965 3.1557 H 1 noname 0.0840 56 H8 6.7313 -17.5094 -0.3492 H 1 noname 0.0674 57 H9 12.2222 -6.0855 3.3648 H 1 noname 0.2193 58 H10 16.8912 -8.0144 5.6418 H 1 noname 0.1418 59 H11 5.0972 -11.6994 0.0028 H 1 noname 0.0535 60 H12 3.7972 -12.3804 1.0178 H 1 noname 0.0535 61 H13 3.4522 -11.8544 -0.6391 H 1 noname 0.0535 62 H14 6.2382 -16.1163 -3.1790 H 1 noname 0.0572 63 H15 5.5382 -14.5233 -2.8100 H 1 noname 0.0572 64 H16 14.8811 -5.1434 2.0108 H 1 noname 0.0640 65 H17 13.3771 -4.4784 5.8848 H 1 noname 0.0640 66 H18 3.9042 -16.8922 -3.8230 H 1 noname 0.0303 67 H19 4.5922 -15.6413 -4.8669 H 1 noname 0.0303 68 H20 14.3550 -2.8604 1.4159 H 1 noname 0.0653 69 H21 12.8521 -2.1954 5.2898 H 1 noname 0.0653 70 H22 2.2221 -15.1442 -4.3299 H 1 noname 0.0431 71 H23 3.3421 -13.8962 -3.7609 H 1 noname 0.0431 72 H24 0.9720 -16.4651 -2.7069 H 1 noname 0.0454 73 H25 2.5160 -17.1671 -2.1778 H 1 noname 0.0454 74 H26 2.0140 -12.9942 -2.0828 H 1 noname 0.0454 75 H27 0.6740 -14.0142 -2.6459 H 1 noname 0.0454 76 H28 0.7440 -17.3801 -0.4448 H 1 noname 0.0579 77 H29 2.1370 -16.4291 0.1161 H 1 noname 0.0579 78 H30 1.8290 -13.9121 0.1801 H 1 noname 0.0579 79 H31 0.2470 -13.2931 -0.3418 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 49 1 8 5 8 1 9 6 9 2 10 6 50 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 51 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 52 1 21 13 17 1 22 13 53 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 54 1 27 16 18 2 28 16 55 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 56 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 57 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 58 1 46 29 33 1 47 30 59 1 48 30 60 1 49 30 61 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 62 1 55 33 63 1 56 35 38 1 57 35 64 1 58 36 39 2 59 36 65 1 60 37 40 1 61 37 66 1 62 37 67 1 63 38 41 2 64 38 68 1 65 39 41 1 66 39 69 1 67 40 42 1 68 40 70 1 69 40 71 1 70 41 43 1 71 42 44 1 72 42 45 1 73 44 46 1 74 44 72 1 75 44 73 1 76 45 47 1 77 45 74 1 78 45 75 1 79 46 48 1 80 46 76 1 81 46 77 1 82 47 48 1 83 47 78 1 84 47 79 1 @SUBSTRUCTURE 1 noname 1