@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446595 82 87 1 SMALL USER_CHARGES @ATOM 1 F1 12.8560 -21.0164 1.5788 F 1 noname -0.1530 2 C1 12.8440 -20.3443 2.6968 C.2 1 noname 0.0669 3 C2 11.8879 -20.6073 3.7069 C.2 1 noname 0.0544 4 C3 13.7930 -19.3203 2.8709 C.2 1 noname 0.0409 5 O1 10.8949 -21.5493 3.6129 O.3 1 noname -0.1899 6 C4 11.8979 -19.8233 4.8739 C.2 1 noname 0.0039 7 C5 13.7939 -18.5282 4.0339 C.2 1 noname 0.0057 8 C6 11.0638 -22.7893 3.0590 C.2 1 noname 0.0164 9 C7 12.8429 -18.7982 5.0420 C.2 1 noname -0.0130 10 N1 14.7009 -17.5652 4.1030 N.2 1 noname -0.2315 11 C8 10.2018 -23.2182 2.0260 C.2 1 noname 0.0038 12 C9 12.0738 -23.6503 3.5290 C.2 1 noname -0.0059 13 C10 14.6879 -16.4691 4.8290 C.2 1 noname 0.0597 14 C11 10.4007 -24.5082 1.4710 C.2 1 noname 0.0407 15 C12 9.1657 -22.4052 1.5230 C.2 1 noname 0.0234 16 C13 12.2208 -24.9182 2.9501 C.2 1 noname -0.0051 17 C14 15.7289 -15.5121 4.7831 C.2 1 noname 0.0908 18 N2 11.3917 -25.3012 1.9481 N.2 1 noname -0.2634 19 C15 9.5827 -24.9582 0.4201 C.2 1 noname 0.0346 20 C16 8.3387 -22.8621 0.4820 C.2 1 noname 0.0426 21 C17 15.6448 -14.3330 5.5451 C.2 1 noname 0.0475 22 C18 16.8918 -15.6600 3.9831 C.2 1 noname 0.0881 23 C19 8.5646 -24.1331 -0.0898 C.2 1 noname 0.0550 24 O2 7.3456 -22.0391 0.0490 O.3 1 noname -0.2657 25 O3 14.5558 -14.1430 6.3381 O.3 1 noname -0.2625 26 N3 16.6338 -13.3700 5.4931 N.3 1 noname -0.0882 27 O4 17.0928 -16.6610 3.2601 O.2 1 noname -0.2815 28 N4 17.8528 -14.7080 3.9741 N.3 1 noname 0.0972 29 O5 7.8295 -24.6061 -1.1328 O.3 1 noname -0.2611 30 C20 5.9865 -22.4471 0.2231 C.3 1 noname 0.0424 31 C21 17.7448 -13.5799 4.7101 C.2 1 noname 0.0974 32 C22 16.5318 -12.2299 6.2422 C.2 1 noname 0.0186 33 C23 7.8245 -23.8890 -2.3717 C.3 1 noname 0.0547 34 O6 18.6867 -12.7569 4.6382 O.2 1 noname -0.2613 35 C24 15.9117 -11.0459 5.7522 C.2 1 noname 0.0234 36 C25 17.0667 -12.2619 7.5472 C.2 1 noname -0.0173 37 C26 7.0734 -24.7050 -3.4347 C.3 1 noname -0.0162 38 C27 15.8577 -9.9188 6.6083 C.2 1 noname -0.0168 39 C28 15.3287 -10.9808 4.3792 C.3 1 noname 0.4176 40 C29 16.9987 -11.1318 8.3753 C.2 1 noname -0.0490 41 C30 7.8894 -25.9230 -3.9027 C.3 1 noname 0.0006 42 C31 16.3927 -9.9598 7.9043 C.2 1 noname -0.0460 43 F2 14.7716 -9.7648 4.0543 F 1 noname -0.1660 44 F3 16.2897 -11.2208 3.4272 F 1 noname -0.1660 45 F4 14.3246 -11.9058 4.2373 F 1 noname -0.1660 46 N5 8.3244 -26.7790 -2.7796 N.3 1 noname -0.2986 47 C32 9.3444 -27.7409 -3.2446 C.3 1 noname 0.0219 48 C33 7.1863 -27.5090 -2.1816 C.3 1 noname 0.0219 49 C34 9.8323 -28.5909 -2.0635 C.3 1 noname 0.0595 50 C35 7.6773 -28.3699 -1.0085 C.3 1 noname 0.0595 51 O7 8.7162 -29.2369 -1.4544 O.3 1 noname -0.3786 52 H1 14.4769 -19.1362 2.1349 H 1 noname 0.0677 53 H2 11.2099 -19.9992 5.6070 H 1 noname 0.0652 54 H3 12.8299 -18.2482 5.9020 H 1 noname 0.0646 55 H4 12.6938 -23.3542 4.2831 H 1 noname 0.0666 56 H5 13.8838 -16.2871 5.4331 H 1 noname 0.0849 57 H6 9.0027 -21.4771 1.9161 H 1 noname 0.0659 58 H7 12.9508 -25.5502 3.2801 H 1 noname 0.0840 59 H8 9.7366 -25.8812 0.0131 H 1 noname 0.0674 60 H9 14.5457 -13.2999 6.8382 H 1 noname 0.2193 61 H10 18.6388 -14.8369 3.4221 H 1 noname 0.1418 62 H11 5.7725 -22.5960 1.2822 H 1 noname 0.0535 63 H12 5.7825 -23.3701 -0.3208 H 1 noname 0.0535 64 H13 5.3335 -21.6630 -0.1607 H 1 noname 0.0535 65 H14 8.8465 -23.7150 -2.7127 H 1 noname 0.0572 66 H15 7.3205 -22.9299 -2.2517 H 1 noname 0.0572 67 H16 17.5097 -13.1129 7.8963 H 1 noname 0.0639 68 H17 6.8884 -24.0639 -4.2967 H 1 noname 0.0303 69 H18 6.1124 -25.0270 -3.0337 H 1 noname 0.0303 70 H19 15.4226 -9.0528 6.2923 H 1 noname 0.0629 71 H20 17.3896 -11.1638 9.3173 H 1 noname 0.0623 72 H21 8.7694 -25.5459 -4.4266 H 1 noname 0.0431 73 H22 7.2923 -26.5030 -4.6087 H 1 noname 0.0431 74 H23 16.3426 -9.1347 8.5034 H 1 noname 0.0622 75 H24 8.9243 -28.3949 -4.0106 H 1 noname 0.0454 76 H25 10.1973 -27.2029 -3.6626 H 1 noname 0.0454 77 H26 6.4442 -26.8069 -1.8015 H 1 noname 0.0454 78 H27 6.7182 -28.1539 -2.9275 H 1 noname 0.0454 79 H28 10.5363 -29.3429 -2.4205 H 1 noname 0.0579 80 H29 10.3293 -27.9508 -1.3334 H 1 noname 0.0579 81 H30 8.0542 -27.7219 -0.2155 H 1 noname 0.0579 82 H31 6.8502 -28.9659 -0.6215 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 52 1 8 5 8 1 9 6 9 2 10 6 53 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 54 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 55 1 21 13 17 1 22 13 56 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 57 1 27 16 18 2 28 16 58 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 59 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 60 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 61 1 46 29 33 1 47 30 62 1 48 30 63 1 49 30 64 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 65 1 55 33 66 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 67 1 60 37 41 1 61 37 68 1 62 37 69 1 63 38 42 2 64 38 70 1 65 39 43 1 66 39 44 1 67 39 45 1 68 40 42 1 69 40 71 1 70 41 46 1 71 41 72 1 72 41 73 1 73 42 74 1 74 46 47 1 75 46 48 1 76 47 49 1 77 47 75 1 78 47 76 1 79 48 50 1 80 48 77 1 81 48 78 1 82 49 51 1 83 49 79 1 84 49 80 1 85 50 51 1 86 50 81 1 87 50 82 1 @SUBSTRUCTURE 1 noname 1