@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446304 57 61 1 SMALL USER_CHARGES @ATOM 1 F1 26.6399 0.7088 2.5711 F 1 noname -0.2430 2 C1 26.7849 -0.5271 3.1532 C.3 1 noname 0.1391 3 C2 26.9338 -1.6111 2.0702 C.3 1 noname 0.0980 4 C3 28.0209 -0.5191 4.0693 C.3 1 noname 0.0292 5 O1 25.7228 -1.6581 1.3072 O.3 1 noname -0.2598 6 C4 27.2058 -2.9671 2.7483 C.3 1 noname -0.0107 7 N1 28.2148 -1.8341 4.6973 N.3 1 noname -0.3136 8 C5 25.6407 -2.4661 0.2152 C.2 1 noname 0.0400 9 C6 28.4248 -2.8701 3.6763 C.3 1 noname -0.0021 10 C7 24.8017 -3.5951 0.2503 C.2 1 noname 0.0295 11 C8 26.3757 -2.1810 -0.9507 C.2 1 noname -0.0178 12 N2 24.0946 -3.8890 1.3684 N.2 1 noname -0.2197 13 C9 24.6986 -4.4461 -0.8766 C.2 1 noname 0.0234 14 C10 26.2737 -3.0210 -2.0737 C.2 1 noname -0.0462 15 C11 23.2716 -4.9590 1.5044 C.2 1 noname 0.0111 16 C12 23.8545 -5.5671 -0.7856 C.2 1 noname -0.0326 17 C13 25.4376 -4.1510 -2.0396 C.2 1 noname -0.0453 18 C14 22.5905 -5.1580 2.7355 C.2 1 noname -0.0584 19 C15 23.1425 -5.8280 0.3974 C.2 1 noname -0.0119 20 N3 22.6264 -4.4049 3.8615 N.3 1 noname -0.1051 21 C16 21.7234 -6.2150 3.0275 C.2 1 noname 0.0334 22 C17 21.8194 -4.9969 4.7716 C.2 1 noname 0.0129 23 C18 23.3024 -3.2549 4.1506 C.2 1 noname -0.0634 24 N4 21.2553 -6.1070 4.2786 N.2 1 noname -0.2185 25 C19 21.6373 -4.4628 6.0547 C.2 1 noname 0.0276 26 C20 23.1604 -2.6718 5.4217 C.2 1 noname -0.0170 27 C21 22.3253 -3.2758 6.3818 C.2 1 noname 0.0526 28 O2 22.2292 -2.6587 7.5959 O.3 1 noname -0.2656 29 C22 21.4162 -3.1727 8.6560 C.3 1 noname 0.0768 30 C23 21.5251 -2.2426 9.8670 C.3 1 noname 0.0703 31 O3 20.7220 -2.7586 10.9261 O.3 1 noname -0.3821 32 C24 20.6850 -1.9975 12.1292 C.3 1 noname 0.0357 33 H1 25.8988 -0.7391 3.7533 H 1 noname 0.0702 34 H2 27.7778 -1.3531 1.4272 H 1 noname 0.0640 35 H3 27.8788 0.2249 4.8544 H 1 noname 0.0458 36 H4 28.9079 -0.2550 3.4913 H 1 noname 0.0458 37 H5 26.3317 -3.2641 3.3303 H 1 noname 0.0307 38 H6 27.3978 -3.7251 1.9883 H 1 noname 0.0307 39 H7 27.3488 -2.0660 5.1884 H 1 noname 0.1223 40 H8 28.5708 -3.8301 4.1714 H 1 noname 0.0428 41 H9 29.3158 -2.6370 3.0904 H 1 noname 0.0428 42 H10 26.9827 -1.3619 -0.9826 H 1 noname 0.0650 43 H11 26.8077 -2.8089 -2.9167 H 1 noname 0.0623 44 H12 23.7555 -6.2031 -1.5775 H 1 noname 0.0630 45 H13 25.3736 -4.7530 -2.8616 H 1 noname 0.0629 46 H14 22.5385 -6.6490 0.4394 H 1 noname 0.0646 47 H15 21.4724 -6.9700 2.3895 H 1 noname 0.0861 48 H16 23.9084 -2.8028 3.4676 H 1 noname 0.0797 49 H17 21.0232 -4.9248 6.7248 H 1 noname 0.0687 50 H18 23.6614 -1.8117 5.6468 H 1 noname 0.0663 51 H19 20.3721 -3.2207 8.3400 H 1 noname 0.0596 52 H20 21.7571 -4.1687 8.9420 H 1 noname 0.0596 53 H21 22.5661 -2.1856 10.1871 H 1 noname 0.0590 54 H22 21.1750 -1.2475 9.5891 H 1 noname 0.0590 55 H23 20.0500 -2.5055 12.8543 H 1 noname 0.0529 56 H24 21.6910 -1.9005 12.5393 H 1 noname 0.0529 57 H25 20.2760 -1.0065 11.9282 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 33 1 5 3 5 1 6 3 6 1 7 3 34 1 8 4 7 1 9 4 35 1 10 4 36 1 11 5 8 1 12 6 9 1 13 6 37 1 14 6 38 1 15 7 9 1 16 7 39 1 17 8 10 1 18 8 11 2 19 9 40 1 20 9 41 1 21 10 12 2 22 10 13 1 23 11 14 1 24 11 42 1 25 12 15 1 26 13 16 2 27 13 17 1 28 14 17 2 29 14 43 1 30 15 18 1 31 15 19 2 32 16 19 1 33 16 44 1 34 17 45 1 35 18 20 1 36 18 21 2 37 19 46 1 38 20 22 1 39 20 23 1 40 21 24 1 41 21 47 1 42 22 25 1 43 22 24 2 44 23 26 2 45 23 48 1 46 25 27 2 47 25 49 1 48 26 27 1 49 26 50 1 50 27 28 1 51 28 29 1 52 29 30 1 53 29 51 1 54 29 52 1 55 30 31 1 56 30 53 1 57 30 54 1 58 31 32 1 59 32 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1