@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446587 86 91 1 SMALL USER_CHARGES @ATOM 1 F1 13.5050 -21.7761 5.0165 F 1 noname -0.1530 2 C1 14.4760 -21.9770 4.1685 C.2 1 noname 0.0669 3 C2 14.5150 -23.1561 3.3975 C.2 1 noname 0.0544 4 C3 15.4790 -20.9999 4.0335 C.2 1 noname 0.0409 5 O1 13.4929 -24.0581 3.5626 O.3 1 noname -0.1899 6 C4 15.5740 -23.3291 2.4785 C.2 1 noname 0.0039 7 C5 16.5391 -21.1769 3.1255 C.2 1 noname 0.0057 8 C6 13.5139 -25.3421 3.0936 C.2 1 noname 0.0164 9 C7 16.5750 -22.3540 2.3455 C.2 1 noname -0.0130 10 N1 17.4321 -20.2008 3.0555 N.2 1 noname -0.2315 11 C8 12.6408 -25.7341 2.0555 C.2 1 noname 0.0038 12 C9 14.3899 -26.2821 3.6686 C.2 1 noname -0.0059 13 C10 18.6091 -20.1747 2.4726 C.2 1 noname 0.0597 14 C11 12.6887 -27.0772 1.6085 C.2 1 noname 0.0407 15 C12 11.7397 -24.8390 1.4455 C.2 1 noname 0.0234 16 C13 14.3948 -27.5992 3.1856 C.2 1 noname -0.0051 17 C14 19.4371 -19.0286 2.4886 C.2 1 noname 0.0908 18 N2 13.5547 -27.9502 2.1816 N.2 1 noname -0.2634 19 C15 11.8466 -27.5031 0.5696 C.2 1 noname 0.0346 20 C16 10.8906 -25.2600 0.4055 C.2 1 noname 0.0426 21 C17 20.6971 -19.0516 1.8646 C.2 1 noname 0.0475 22 C18 19.0690 -17.8095 3.1177 C.2 1 noname 0.0881 23 C19 10.9405 -26.6061 -0.0293 C.2 1 noname 0.0550 24 O2 10.0665 -24.2909 -0.0993 O.3 1 noname -0.2657 25 O3 21.0971 -20.1906 1.2386 O.3 1 noname -0.2625 26 N3 21.5291 -17.9485 1.8847 N.3 1 noname -0.0882 27 O4 17.9749 -17.6515 3.7048 O.2 1 noname -0.2815 28 N4 19.9010 -16.7434 3.1007 N.3 1 noname 0.0972 29 O5 10.1674 -27.0230 -1.0673 O.3 1 noname -0.2611 30 C20 9.0823 -24.5188 -1.1104 C.3 1 noname 0.0424 31 C21 21.1081 -16.7904 2.4958 C.2 1 noname 0.0974 32 C22 22.7492 -17.9894 1.2687 C.2 1 noname 0.0186 33 C23 9.3433 -28.1880 -0.9613 C.3 1 noname 0.0547 34 O6 21.8041 -15.7503 2.5248 O.2 1 noname -0.2613 35 C24 23.9312 -18.4074 1.9428 C.2 1 noname 0.0234 36 C25 22.8061 -17.6003 -0.0862 C.2 1 noname -0.0173 37 C26 8.7812 -28.5210 -2.3513 C.3 1 noname -0.0162 38 C27 25.1452 -18.4184 1.2148 C.2 1 noname -0.0168 39 C28 23.9031 -18.8284 3.3749 C.3 1 noname 0.4176 40 C29 24.0211 -17.6213 -0.7862 C.2 1 noname -0.0490 41 C30 9.8532 -29.1570 -3.2563 C.3 1 noname 0.0005 42 C31 25.1921 -18.0303 -0.1342 C.2 1 noname -0.0460 43 F2 25.1281 -19.1933 3.8850 F 1 noname -0.1660 44 F3 23.4470 -17.8113 4.1770 F 1 noname -0.1660 45 F4 23.0850 -19.9194 3.5409 F 1 noname -0.1660 46 N5 11.1093 -28.3779 -3.2763 N.3 1 noname -0.3006 47 C32 10.9592 -27.1188 -4.0323 C.3 1 noname 0.0111 48 C33 12.2033 -29.1729 -3.8643 C.3 1 noname 0.0111 49 C34 12.2652 -26.3168 -3.9513 C.3 1 noname 0.0108 50 C35 13.5153 -28.3768 -3.7963 C.3 1 noname 0.0108 51 N6 13.3723 -27.1028 -4.5273 N.3 1 noname -0.3037 52 C36 14.6273 -26.3367 -4.4462 C.3 1 noname -0.0132 53 H1 15.4350 -20.1508 4.6016 H 1 noname 0.0677 54 H2 15.6169 -24.1650 1.8945 H 1 noname 0.0652 55 H3 17.3240 -22.5039 1.6685 H 1 noname 0.0646 56 H4 15.0159 -26.0101 4.4267 H 1 noname 0.0666 57 H5 18.9451 -21.0147 1.9976 H 1 noname 0.0849 58 H6 11.6976 -23.8659 1.7566 H 1 noname 0.0659 59 H7 15.0278 -28.2911 3.5877 H 1 noname 0.0840 60 H8 11.9016 -28.4661 0.2396 H 1 noname 0.0674 61 H9 21.9871 -20.1506 0.8296 H 1 noname 0.2193 62 H10 19.6230 -15.9223 3.5348 H 1 noname 0.1418 63 H11 8.3693 -25.2769 -0.7833 H 1 noname 0.0535 64 H12 9.5603 -24.8338 -2.0384 H 1 noname 0.0535 65 H13 8.5463 -23.5877 -1.2903 H 1 noname 0.0535 66 H14 8.5162 -27.9810 -0.2802 H 1 noname 0.0572 67 H15 9.9043 -29.0481 -0.5932 H 1 noname 0.0572 68 H16 21.9570 -17.2983 -0.5662 H 1 noname 0.0639 69 H17 8.3912 -27.6139 -2.8123 H 1 noname 0.0303 70 H18 7.9621 -29.2320 -2.2383 H 1 noname 0.0303 71 H19 26.0122 -18.7123 1.6648 H 1 noname 0.0629 72 H20 24.0531 -17.3373 -1.7662 H 1 noname 0.0623 73 H21 9.4582 -29.2580 -4.2684 H 1 noname 0.0431 74 H22 10.0602 -30.1550 -2.8663 H 1 noname 0.0431 75 H23 26.0791 -18.0463 -0.6391 H 1 noname 0.0622 76 H24 10.1591 -26.5158 -3.6043 H 1 noname 0.0443 77 H25 10.7252 -27.3288 -5.0763 H 1 noname 0.0443 78 H26 11.9782 -29.4159 -4.9043 H 1 noname 0.0443 79 H27 12.3302 -30.0990 -3.3012 H 1 noname 0.0443 80 H28 12.1432 -25.3897 -4.5133 H 1 noname 0.0443 81 H29 12.4722 -26.0757 -2.9072 H 1 noname 0.0443 82 H30 14.3103 -28.9708 -4.2493 H 1 noname 0.0443 83 H31 13.7633 -28.1868 -2.7501 H 1 noname 0.0443 84 H32 15.4373 -26.9116 -4.8952 H 1 noname 0.0394 85 H33 14.5222 -25.3976 -4.9912 H 1 noname 0.0394 86 H34 14.8763 -26.1206 -3.4051 H 1 noname 0.0394 @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 53 1 8 5 8 1 9 6 9 2 10 6 54 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 55 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 56 1 21 13 17 1 22 13 57 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 58 1 27 16 18 2 28 16 59 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 60 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 61 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 62 1 46 29 33 1 47 30 63 1 48 30 64 1 49 30 65 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 66 1 55 33 67 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 68 1 60 37 41 1 61 37 69 1 62 37 70 1 63 38 42 2 64 38 71 1 65 39 43 1 66 39 44 1 67 39 45 1 68 40 42 1 69 40 72 1 70 41 46 1 71 41 73 1 72 41 74 1 73 42 75 1 74 46 47 1 75 46 48 1 76 47 49 1 77 47 76 1 78 47 77 1 79 48 50 1 80 48 78 1 81 48 79 1 82 49 51 1 83 49 80 1 84 49 81 1 85 50 51 1 86 50 82 1 87 50 83 1 88 51 52 1 89 52 84 1 90 52 85 1 91 52 86 1 @SUBSTRUCTURE 1 noname 1