@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446614 90 95 1 SMALL USER_CHARGES @ATOM 1 F1 37.2592 -5.5681 5.3910 F 1 noname -0.1530 2 C1 37.3882 -4.6791 4.4461 C.2 1 noname 0.0669 3 C2 36.5711 -4.7301 3.2982 C.2 1 noname 0.0544 4 C3 38.3471 -3.6591 4.5842 C.2 1 noname 0.0409 5 O1 35.6031 -5.6830 3.1693 O.3 1 noname -0.1899 6 C4 36.7091 -3.7431 2.3053 C.2 1 noname 0.0039 7 C5 38.4930 -2.6711 3.5842 C.2 1 noname 0.0057 8 C6 35.7971 -6.7969 2.3983 C.2 1 noname 0.0164 9 C7 37.6580 -2.7181 2.4523 C.2 1 noname -0.0130 10 N1 39.3500 -1.6651 3.6613 N.2 1 noname -0.2315 11 C8 34.8971 -7.0848 1.3484 C.2 1 noname 0.0038 12 C9 36.8430 -7.6968 2.6834 C.2 1 noname -0.0059 13 C10 40.4919 -1.5990 4.3063 C.2 1 noname 0.0597 14 C11 35.0720 -8.2857 0.6155 C.2 1 noname 0.0407 15 C12 33.8421 -6.2168 1.0025 C.2 1 noname 0.0234 16 C13 36.9759 -8.8657 1.9204 C.2 1 noname -0.0051 17 C14 41.2968 -0.4350 4.3143 C.2 1 noname 0.0907 18 N2 36.0929 -9.1217 0.9245 N.2 1 noname -0.2634 19 C15 34.1860 -8.6137 -0.4253 C.2 1 noname 0.0346 20 C16 32.9761 -6.5287 -0.0613 C.2 1 noname 0.0426 21 C17 40.9377 0.7759 3.6924 C.2 1 noname 0.0462 22 C18 42.5467 -0.4509 4.9824 C.2 1 noname 0.0881 23 C19 33.1310 -7.7436 -0.7623 C.2 1 noname 0.0550 24 O2 31.9941 -5.6357 -0.3583 O.3 1 noname -0.2657 25 O3 39.7447 0.8730 3.0495 O.3 1 noname -0.2625 26 N3 41.7757 1.8740 3.7325 N.3 1 noname -0.0977 27 O4 42.9676 -1.4688 5.5754 O.2 1 noname -0.2815 28 N4 43.3436 0.6410 4.9944 N.3 1 noname 0.0972 29 O5 32.2500 -8.0616 -1.7522 O.3 1 noname -0.2611 30 C20 31.9720 -5.0337 -1.6542 C.3 1 noname 0.0424 31 C21 42.9836 1.7900 4.3825 C.2 1 noname 0.0967 32 C22 41.4036 3.0499 3.1395 C.2 1 noname -0.0307 33 C23 31.5340 -9.2975 -1.6731 C.3 1 noname 0.0547 34 O6 43.7865 2.7490 4.4485 O.2 1 noname -0.2613 35 C24 40.7226 4.0350 3.8976 C.2 1 noname -0.0252 36 C25 41.6876 3.2810 1.7716 C.2 1 noname -0.0252 37 C26 30.4410 -9.3595 -2.7530 C.3 1 noname -0.0162 38 C27 40.3396 5.2430 3.2816 C.2 1 noname -0.0677 39 C28 40.4136 3.8060 5.3216 C.3 1 noname 0.0069 40 C29 41.2935 4.4960 1.1757 C.2 1 noname -0.0677 41 C30 42.3905 2.2641 0.9687 C.3 1 noname 0.0069 42 C31 29.5740 -8.0865 -2.7940 C.3 1 noname 0.0004 43 C32 40.6235 5.4720 1.9277 C.2 1 noname -0.0573 44 N5 29.2369 -7.5844 -1.4460 N.3 1 noname -0.3031 45 C33 28.6509 -6.2314 -1.5329 C.3 1 noname -0.0015 46 C34 28.2999 -8.4813 -0.7390 C.3 1 noname -0.0015 47 C35 28.4899 -5.6484 -0.1210 C.3 1 noname -0.0378 48 C36 28.1299 -7.9933 0.7079 C.3 1 noname -0.0378 49 C37 27.5808 -6.5573 0.7229 C.3 1 noname -0.0418 50 C38 27.4968 -6.0393 2.1669 C.3 1 noname -0.0624 51 H1 38.9290 -3.6291 5.4222 H 1 noname 0.0677 52 H2 36.1080 -3.7630 1.4804 H 1 noname 0.0652 53 H3 37.7390 -2.0011 1.7294 H 1 noname 0.0646 54 H4 37.4939 -7.5108 3.4464 H 1 noname 0.0666 55 H5 40.8228 -2.4259 4.8093 H 1 noname 0.0849 56 H6 33.7060 -5.3418 1.5115 H 1 noname 0.0659 57 H7 37.7279 -9.5257 2.1175 H 1 noname 0.0840 58 H8 34.3120 -9.4846 -0.9413 H 1 noname 0.0674 59 H9 39.5577 1.7480 2.6535 H 1 noname 0.2193 60 H10 44.1956 0.5971 5.4524 H 1 noname 0.1418 61 H11 31.7440 -5.7746 -2.4201 H 1 noname 0.0535 62 H12 32.9360 -4.5697 -1.8731 H 1 noname 0.0535 63 H13 31.2010 -4.2637 -1.6701 H 1 noname 0.0535 64 H14 31.0620 -9.3855 -0.6931 H 1 noname 0.0572 65 H15 32.2139 -10.1384 -1.8141 H 1 noname 0.0572 66 H16 29.8069 -10.2254 -2.5610 H 1 noname 0.0303 67 H17 30.9149 -9.4864 -3.7270 H 1 noname 0.0303 68 H18 39.8515 5.9610 3.8187 H 1 noname 0.0625 69 H19 39.8856 4.6560 5.7566 H 1 noname 0.0280 70 H20 39.7875 2.9191 5.4236 H 1 noname 0.0280 71 H21 41.3405 3.6551 5.8776 H 1 noname 0.0280 72 H22 41.4945 4.6750 0.1908 H 1 noname 0.0625 73 H23 42.5354 2.5971 -0.0601 H 1 noname 0.0280 74 H24 43.3674 2.0631 1.4097 H 1 noname 0.0280 75 H25 41.8085 1.3411 0.9547 H 1 noname 0.0280 76 H26 28.6639 -8.2874 -3.3609 H 1 noname 0.0431 77 H27 30.1469 -7.3214 -3.3199 H 1 noname 0.0431 78 H28 40.3425 6.3500 1.4888 H 1 noname 0.0622 79 H29 27.6789 -6.2694 -2.0289 H 1 noname 0.0430 80 H30 29.3098 -5.5774 -2.1039 H 1 noname 0.0430 81 H31 27.3299 -8.4913 -1.2399 H 1 noname 0.0430 82 H32 28.6939 -9.4972 -0.7119 H 1 noname 0.0430 83 H33 29.4718 -5.5724 0.3480 H 1 noname 0.0282 84 H34 28.0488 -4.6534 -0.1899 H 1 noname 0.0282 85 H35 27.4388 -8.6532 1.2340 H 1 noname 0.0282 86 H36 29.0998 -8.0202 1.2060 H 1 noname 0.0282 87 H37 26.5799 -6.5563 0.2890 H 1 noname 0.0301 88 H38 26.8418 -6.6862 2.7500 H 1 noname 0.0233 89 H39 28.4897 -6.0332 2.6180 H 1 noname 0.0233 90 H40 27.0938 -5.0263 2.1700 H 1 noname 0.0233 @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 51 1 8 5 8 1 9 6 9 2 10 6 52 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 53 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 54 1 21 13 17 1 22 13 55 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 56 1 27 16 18 2 28 16 57 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 58 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 59 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 60 1 46 29 33 1 47 30 61 1 48 30 62 1 49 30 63 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 64 1 55 33 65 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 41 1 60 37 42 1 61 37 66 1 62 37 67 1 63 38 43 2 64 38 68 1 65 39 69 1 66 39 70 1 67 39 71 1 68 40 43 1 69 40 72 1 70 41 73 1 71 41 74 1 72 41 75 1 73 42 44 1 74 42 76 1 75 42 77 1 76 43 78 1 77 44 45 1 78 44 46 1 79 45 47 1 80 45 79 1 81 45 80 1 82 46 48 1 83 46 81 1 84 46 82 1 85 47 49 1 86 47 83 1 87 47 84 1 88 48 49 1 89 48 85 1 90 48 86 1 91 49 50 1 92 49 87 1 93 50 88 1 94 50 89 1 95 50 90 1 @SUBSTRUCTURE 1 noname 1