@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446600 82 87 1 SMALL USER_CHARGES @ATOM 1 F1 22.0970 -2.0188 5.9769 F 1 noname -0.1530 2 C1 22.9210 -1.8367 4.9819 C.2 1 noname 0.0669 3 C2 22.9649 -2.7567 3.9139 C.2 1 noname 0.0544 4 C3 23.7649 -0.7117 4.9920 C.2 1 noname 0.0409 5 O1 22.0978 -3.8207 3.9530 O.3 1 noname -0.1899 6 C4 23.8659 -2.5207 2.8529 C.2 1 noname 0.0039 7 C5 24.6679 -0.4796 3.9310 C.2 1 noname 0.0057 8 C6 22.2338 -4.9447 3.1880 C.2 1 noname 0.0164 9 C7 24.7079 -1.3976 2.8650 C.2 1 noname -0.0130 10 N1 25.4949 0.5513 3.8520 N.2 1 noname -0.2315 11 C8 21.3357 -5.2046 2.1310 C.2 1 noname 0.0038 12 C9 23.2627 -5.8607 3.4770 C.2 1 noname -0.0059 13 C10 25.6488 1.5814 4.6521 C.2 1 noname 0.0597 14 C11 21.5107 -6.3916 1.3750 C.2 1 noname 0.0407 15 C12 20.2827 -4.3266 1.8020 C.2 1 noname 0.0234 16 C13 23.3887 -7.0206 2.6981 C.2 1 noname -0.0051 17 C14 26.5968 2.6005 4.3971 C.2 1 noname 0.0907 18 N2 22.5187 -7.2456 1.6831 N.2 1 noname -0.2634 19 C15 20.6456 -6.6806 0.3060 C.2 1 noname 0.0346 20 C16 19.4106 -4.6205 0.7391 C.2 1 noname 0.0426 21 C17 26.7287 3.6886 5.2782 C.2 1 noname 0.0460 22 C18 27.4578 2.5985 3.2671 C.2 1 noname 0.0881 23 C19 19.6076 -5.7925 -0.0248 C.2 1 noname 0.0550 24 O2 18.4106 -3.7334 0.4781 O.3 1 noname -0.2657 25 O3 25.9297 3.7436 6.3772 O.3 1 noname -0.2626 26 N3 27.6477 4.6916 5.0452 N.3 1 noname -0.0973 27 O4 27.4457 1.6915 2.4062 O.2 1 noname -0.2815 28 N4 28.3457 3.6006 3.0722 N.3 1 noname 0.0972 29 O5 18.8155 -6.1005 -1.0848 O.3 1 noname -0.2611 30 C20 17.0485 -4.1694 0.5071 C.3 1 noname 0.0424 31 C21 28.4537 4.6367 3.9332 C.2 1 noname 0.0965 32 C22 27.7617 5.7357 5.9153 C.2 1 noname -0.0244 33 C23 18.8904 -5.2834 -2.2568 C.3 1 noname 0.0547 34 O6 29.3046 5.5157 3.6672 O.2 1 noname -0.2614 35 C24 28.6326 5.6478 7.0193 C.2 1 noname -0.0264 36 C25 27.0026 6.9078 5.7253 C.2 1 noname -0.0264 37 C26 17.8814 -5.7874 -3.2958 C.3 1 noname -0.0162 38 C27 28.7416 6.7188 7.9234 C.2 1 noname -0.0559 39 C28 27.1126 7.9778 6.6294 C.2 1 noname -0.0559 40 C29 18.1934 -7.2364 -3.7087 C.3 1 noname 0.0006 41 C30 27.9816 7.8899 7.7354 C.2 1 noname -0.0502 42 N5 17.1353 -7.7934 -4.5777 N.3 1 noname -0.2986 43 C31 28.1055 8.9990 8.6935 C.3 1 noname -0.0019 44 C32 17.3182 -9.2554 -4.6936 C.3 1 noname 0.0219 45 C33 17.1693 -7.1853 -5.9266 C.3 1 noname 0.0219 46 C34 16.2142 -9.8583 -5.5726 C.3 1 noname 0.0595 47 C35 16.0692 -7.7963 -6.8066 C.3 1 noname 0.0595 48 O7 16.2182 -9.2133 -6.8436 O.3 1 noname -0.3786 49 H1 23.7169 -0.0626 5.7770 H 1 noname 0.0677 50 H2 23.9089 -3.1636 2.0620 H 1 noname 0.0652 51 H3 25.3519 -1.2466 2.0870 H 1 noname 0.0646 52 H4 23.9107 -5.6836 4.2451 H 1 noname 0.0666 53 H5 25.0648 1.6555 5.4871 H 1 noname 0.0849 54 H6 20.1426 -3.4685 2.3381 H 1 noname 0.0659 55 H7 24.1307 -7.6916 2.8941 H 1 noname 0.0840 56 H8 20.7786 -7.5315 -0.2418 H 1 noname 0.0674 57 H9 26.0686 4.5257 6.9523 H 1 noname 0.2193 58 H10 28.9207 3.5746 2.2922 H 1 noname 0.1418 59 H11 16.8164 -4.6164 1.4752 H 1 noname 0.0535 60 H12 16.8524 -4.8944 -0.2827 H 1 noname 0.0535 61 H13 16.4024 -3.3064 0.3542 H 1 noname 0.0535 62 H14 19.8954 -5.3294 -2.6807 H 1 noname 0.0572 63 H15 18.6514 -4.2463 -2.0167 H 1 noname 0.0572 64 H16 29.1876 4.8038 7.1664 H 1 noname 0.0639 65 H17 26.3696 6.9828 4.9274 H 1 noname 0.0639 66 H18 17.9283 -5.1353 -4.1667 H 1 noname 0.0303 67 H19 16.8783 -5.7423 -2.8687 H 1 noname 0.0303 68 H20 29.3755 6.6439 8.7194 H 1 noname 0.0625 69 H21 26.5585 8.8219 6.4794 H 1 noname 0.0625 70 H22 18.2553 -7.8374 -2.7997 H 1 noname 0.0431 71 H23 19.1593 -7.2724 -4.2147 H 1 noname 0.0431 72 H24 27.4584 9.8330 8.4175 H 1 noname 0.0279 73 H25 27.8245 8.6530 9.6895 H 1 noname 0.0279 74 H26 29.1385 9.3490 8.7155 H 1 noname 0.0279 75 H27 18.2912 -9.4783 -5.1356 H 1 noname 0.0454 76 H28 17.2642 -9.7133 -3.7046 H 1 noname 0.0454 77 H29 16.9942 -6.1122 -5.8616 H 1 noname 0.0454 78 H30 18.1403 -7.3613 -6.3936 H 1 noname 0.0454 79 H31 16.3962 -10.9243 -5.7066 H 1 noname 0.0579 80 H32 15.2461 -9.7173 -5.0916 H 1 noname 0.0579 81 H33 16.1482 -7.3982 -7.8186 H 1 noname 0.0579 82 H34 15.0911 -7.5412 -6.3966 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 43 72 1 74 43 73 1 75 43 74 1 76 44 46 1 77 44 75 1 78 44 76 1 79 45 47 1 80 45 77 1 81 45 78 1 82 46 48 1 83 46 79 1 84 46 80 1 85 47 48 1 86 47 81 1 87 47 82 1 @SUBSTRUCTURE 1 noname 1