@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446592 86 91 1 SMALL USER_CHARGES @ATOM 1 F1 25.0079 -3.6091 1.1433 F 1 noname -0.1530 2 C1 25.0859 -2.7690 2.1374 C.2 1 noname 0.0669 3 C2 24.1198 -2.7560 3.1704 C.2 1 noname 0.0544 4 C3 26.1438 -1.8420 2.1474 C.2 1 noname 0.0409 5 O1 23.0328 -3.5889 3.2225 O.3 1 noname -0.1899 6 C4 24.2238 -1.7919 4.1895 C.2 1 noname 0.0039 7 C5 26.2558 -0.8849 3.1794 C.2 1 noname 0.0057 8 C6 23.0897 -4.9229 2.9265 C.2 1 noname 0.0164 9 C7 25.2827 -0.8689 4.1955 C.2 1 noname -0.0130 10 N1 27.2068 0.0350 3.2525 N.2 1 noname -0.2315 11 C8 22.2657 -5.4518 1.9095 C.2 1 noname 0.0038 12 C9 23.9467 -5.7769 3.6476 C.2 1 noname -0.0059 13 C10 28.3158 0.1591 2.5615 C.2 1 noname 0.0597 14 C11 22.3416 -6.8398 1.6305 C.2 1 noname 0.0407 15 C12 21.3886 -4.6448 1.1555 C.2 1 noname 0.0234 16 C13 23.9796 -7.1428 3.3336 C.2 1 noname -0.0051 17 C14 29.2188 1.2321 2.7506 C.2 1 noname 0.0907 18 N2 23.1866 -7.6248 2.3446 N.2 1 noname -0.2634 19 C15 21.5536 -7.3978 0.6106 C.2 1 noname 0.0346 20 C16 20.5996 -5.2017 0.1276 C.2 1 noname 0.0426 21 C17 29.0267 2.2702 3.6836 C.2 1 noname 0.0460 22 C18 30.3967 1.3042 1.9666 C.2 1 noname 0.0881 23 C19 20.6875 -6.5818 -0.1433 C.2 1 noname 0.0550 24 O2 19.7325 -4.4657 -0.6323 O.3 1 noname -0.2657 25 O3 27.9217 2.2622 4.4757 O.3 1 noname -0.2626 26 N3 29.9407 3.2982 3.8037 N.3 1 noname -0.0973 27 O4 30.6757 0.4372 1.1076 O.2 1 noname -0.2815 28 N4 31.2737 2.3223 2.1176 N.3 1 noname 0.0972 29 O5 19.9354 -7.0757 -1.1663 O.3 1 noname -0.2611 30 C20 19.4985 -3.0726 -0.4092 C.3 1 noname 0.0424 31 C21 31.0647 3.3133 3.0117 C.2 1 noname 0.0965 32 C22 29.7357 4.3033 4.7037 C.2 1 noname -0.0244 33 C23 19.2704 -8.3377 -1.0663 C.3 1 noname 0.0547 34 O6 31.9287 4.2173 3.0728 O.2 1 noname -0.2614 35 C24 28.9916 5.4433 4.3388 C.2 1 noname -0.0264 36 C25 30.2596 4.2083 6.0088 C.2 1 noname -0.0264 37 C26 18.3543 -8.5147 -2.2863 C.3 1 noname -0.0162 38 C27 28.7756 6.4754 5.2678 C.2 1 noname -0.0559 39 C28 30.0426 5.2414 6.9369 C.2 1 noname -0.0559 40 C29 17.4793 -7.2696 -2.5202 C.3 1 noname 0.0005 41 C30 29.2975 6.3804 6.5729 C.2 1 noname -0.0502 42 N5 16.8092 -6.8296 -1.2801 N.3 1 noname -0.3006 43 C31 29.0595 7.4705 7.5319 C.3 1 noname -0.0019 44 C32 15.6852 -7.7225 -0.9351 C.3 1 noname 0.0111 45 C33 16.3212 -5.4445 -1.4261 C.3 1 noname 0.0111 46 C34 15.0291 -7.2545 0.3719 C.3 1 noname 0.0108 47 C35 15.6751 -4.9805 -0.1140 C.3 1 noname 0.0108 48 N6 14.5471 -5.8684 0.2259 N.3 1 noname -0.3037 49 C36 13.9120 -5.4224 1.4770 C.3 1 noname -0.0132 50 H1 26.8258 -1.8599 1.3874 H 1 noname 0.0677 51 H2 23.5247 -1.7619 4.9316 H 1 noname 0.0652 52 H3 25.3397 -0.1768 4.9446 H 1 noname 0.0646 53 H4 24.5386 -5.4068 4.3916 H 1 noname 0.0666 54 H5 28.5408 -0.5458 1.8555 H 1 noname 0.0849 55 H6 21.3306 -3.6457 1.3516 H 1 noname 0.0659 56 H7 24.5976 -7.7718 3.8446 H 1 noname 0.0840 57 H8 21.6215 -8.3958 0.4086 H 1 noname 0.0674 58 H9 27.8507 3.0173 5.0968 H 1 noname 0.2193 59 H10 32.0707 2.3433 1.5667 H 1 noname 0.1418 60 H11 20.4234 -2.5086 -0.5392 H 1 noname 0.0535 61 H12 19.1075 -2.9116 0.5967 H 1 noname 0.0535 62 H13 18.7654 -2.7196 -1.1342 H 1 noname 0.0535 63 H14 18.6623 -8.3657 -0.1592 H 1 noname 0.0572 64 H15 19.9933 -9.1537 -1.0412 H 1 noname 0.0572 65 H16 28.6066 5.5234 3.3968 H 1 noname 0.0639 66 H17 30.7996 3.3873 6.2839 H 1 noname 0.0639 67 H18 17.7223 -9.3896 -2.1372 H 1 noname 0.0303 68 H19 18.9703 -8.6767 -3.1712 H 1 noname 0.0303 69 H20 28.2365 7.2974 4.9919 H 1 noname 0.0625 70 H21 30.4276 5.1604 7.8779 H 1 noname 0.0625 71 H22 16.7422 -7.4826 -3.2972 H 1 noname 0.0431 72 H23 18.1332 -6.4716 -2.8762 H 1 noname 0.0431 73 H24 29.5225 7.2555 8.4970 H 1 noname 0.0279 74 H25 29.4805 8.3985 7.1420 H 1 noname 0.0279 75 H26 27.9864 7.5985 7.6800 H 1 noname 0.0279 76 H27 16.0491 -8.7395 -0.7921 H 1 noname 0.0443 77 H28 14.9401 -7.7185 -1.7331 H 1 noname 0.0443 78 H29 15.5881 -5.3825 -2.2331 H 1 noname 0.0443 79 H30 17.1581 -4.7835 -1.6540 H 1 noname 0.0443 80 H31 14.1880 -7.9124 0.5969 H 1 noname 0.0443 81 H32 15.7581 -7.3194 1.1819 H 1 noname 0.0443 82 H33 15.3131 -3.9594 -0.2410 H 1 noname 0.0443 83 H34 16.4251 -4.9954 0.6799 H 1 noname 0.0443 84 H35 13.5400 -4.4043 1.3580 H 1 noname 0.0394 85 H36 13.0700 -6.0744 1.7140 H 1 noname 0.0394 86 H37 14.6280 -5.4484 2.3000 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 50 1 8 5 8 1 9 6 9 2 10 6 51 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 52 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 53 1 21 13 17 1 22 13 54 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 55 1 27 16 18 2 28 16 56 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 57 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 58 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 59 1 46 29 33 1 47 30 60 1 48 30 61 1 49 30 62 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 63 1 55 33 64 1 56 35 38 1 57 35 65 1 58 36 39 2 59 36 66 1 60 37 40 1 61 37 67 1 62 37 68 1 63 38 41 2 64 38 69 1 65 39 41 1 66 39 70 1 67 40 42 1 68 40 71 1 69 40 72 1 70 41 43 1 71 42 44 1 72 42 45 1 73 43 73 1 74 43 74 1 75 43 75 1 76 44 46 1 77 44 76 1 78 44 77 1 79 45 47 1 80 45 78 1 81 45 79 1 82 46 48 1 83 46 80 1 84 46 81 1 85 47 48 1 86 47 82 1 87 47 83 1 88 48 49 1 89 49 84 1 90 49 85 1 91 49 86 1 @SUBSTRUCTURE 1 noname 1