@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447292 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 2.7868 -6.7903 -2.2290 S 1 noname -0.0929 2 O1 2.4558 -5.8872 -3.4961 O.2 1 noname -0.1919 3 O2 2.9408 -8.3723 -2.2880 O.2 1 noname -0.1919 4 N1 4.1768 -6.1482 -1.5130 N.3 1 noname 0.0145 5 C1 1.5328 -6.4812 -1.0739 C.2 1 noname 0.0834 6 C2 5.0518 -6.9592 -0.7389 C.3 1 noname 0.0338 7 C3 4.4988 -4.7711 -1.6559 C.3 1 noname 0.0298 8 S2 0.8777 -7.7162 -0.0489 S.3 1 noname -0.1537 9 C4 1.0077 -5.2161 -0.8369 C.2 1 noname 0.0409 10 C5 5.2827 -6.3351 0.6531 C.3 1 noname 0.0413 11 C6 4.6787 -4.1391 -0.2668 C.3 1 noname 0.0177 12 C7 -0.1033 -6.5041 0.7051 C.2 1 noname 0.0470 13 C8 0.0706 -5.2291 0.1841 C.2 1 noname -0.0020 14 N2 5.5807 -4.9410 0.5001 N.3 1 noname -0.1306 15 C9 4.0457 -6.5261 1.5532 C.3 1 noname 0.0160 16 C10 6.6867 -4.3979 1.0682 C.2 1 noname -0.0326 17 N3 4.1816 -5.7850 2.8242 N.3 1 noname -0.2944 18 C11 7.9707 -4.7609 0.6273 C.2 1 noname -0.0623 19 C12 6.5536 -3.4749 2.1213 C.2 1 noname -0.0623 20 C13 2.8665 -5.5029 3.4493 C.3 1 noname 0.0304 21 C14 5.1176 -6.4450 3.7583 C.3 1 noname 0.0222 22 C15 9.1087 -4.2079 1.2363 C.2 1 noname -0.0487 23 C16 7.6946 -2.9278 2.7304 C.2 1 noname -0.0487 24 C17 3.0875 -4.6508 4.7114 C.3 1 noname 0.0621 25 C18 2.0665 -6.7709 3.8013 C.3 1 noname -0.0473 26 C19 5.2776 -5.6019 5.0324 C.3 1 noname 0.0595 27 C20 8.9926 -3.2848 2.3004 C.2 1 noname -0.0681 28 O3 3.9974 -5.3128 5.5874 O.3 1 noname -0.3783 29 C21 10.2126 -2.7157 2.9525 C.3 1 noname 0.1824 30 O4 9.8545 -1.6987 3.8905 O.3 1 noname -0.3764 31 C22 11.0336 -3.7897 3.7315 C.3 1 noname 0.4208 32 C23 11.0966 -1.9937 1.9095 C.3 1 noname -0.0227 33 F1 12.0616 -3.1956 4.4246 F 1 noname -0.1675 34 F2 10.2505 -4.4437 4.6546 F 1 noname -0.1675 35 F3 11.6006 -4.7317 2.9056 F 1 noname -0.1675 36 H1 4.6467 -7.9642 -0.6249 H 1 noname 0.0462 37 H2 6.0097 -7.0241 -1.2549 H 1 noname 0.0462 38 H3 5.4307 -4.6790 -2.2149 H 1 noname 0.0458 39 H4 3.7107 -4.2441 -2.1929 H 1 noname 0.0458 40 H5 1.2926 -4.3770 -1.3419 H 1 noname 0.0648 41 H6 6.1157 -6.8681 1.1162 H 1 noname 0.0498 42 H7 3.7126 -4.1010 0.2371 H 1 noname 0.0448 43 H8 5.0447 -3.1170 -0.3888 H 1 noname 0.0448 44 H9 -0.7494 -6.7091 1.4672 H 1 noname 0.0739 45 H10 -0.4254 -4.4020 0.5162 H 1 noname 0.0631 46 H11 3.1736 -6.1530 1.0222 H 1 noname 0.0447 47 H12 3.9016 -7.5901 1.7492 H 1 noname 0.0447 48 H13 8.0786 -5.4299 -0.1366 H 1 noname 0.0639 49 H14 5.6245 -3.2108 2.4543 H 1 noname 0.0639 50 H15 2.2715 -4.9138 2.7503 H 1 noname 0.0488 51 H16 6.0986 -6.5459 3.2943 H 1 noname 0.0454 52 H17 4.7526 -7.4369 4.0243 H 1 noname 0.0454 53 H18 10.0307 -4.4838 0.8974 H 1 noname 0.0627 54 H19 7.5715 -2.2677 3.4984 H 1 noname 0.0627 55 H20 3.5004 -3.6828 4.4244 H 1 noname 0.0582 56 H21 2.1384 -4.4938 5.2234 H 1 noname 0.0582 57 H22 1.0964 -6.4839 4.2084 H 1 noname 0.0247 58 H23 1.9064 -7.3739 2.9084 H 1 noname 0.0247 59 H24 2.5994 -7.3619 4.5464 H 1 noname 0.0247 60 H25 5.7875 -4.6688 4.7884 H 1 noname 0.0579 61 H26 5.8726 -6.1528 5.7605 H 1 noname 0.0579 62 H27 10.6155 -1.3126 4.3726 H 1 noname 0.2117 63 H28 10.5095 -1.2396 1.3815 H 1 noname 0.0266 64 H29 11.4985 -2.7036 1.1855 H 1 noname 0.0266 65 H30 11.9286 -1.4996 2.4105 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 9 13 1 17 9 40 1 18 10 14 1 19 10 15 1 20 10 41 1 21 11 14 1 22 11 42 1 23 11 43 1 24 12 13 2 25 12 44 1 26 13 45 1 27 14 16 1 28 15 17 1 29 15 46 1 30 15 47 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 48 1 37 19 23 2 38 19 49 1 39 20 24 1 40 20 25 1 41 20 50 1 42 21 26 1 43 21 51 1 44 21 52 1 45 22 27 2 46 22 53 1 47 23 27 1 48 23 54 1 49 24 28 1 50 24 55 1 51 24 56 1 52 25 57 1 53 25 58 1 54 25 59 1 55 26 28 1 56 26 60 1 57 26 61 1 58 27 29 1 59 29 30 1 60 29 31 1 61 29 32 1 62 30 62 1 63 31 33 1 64 31 34 1 65 31 35 1 66 32 63 1 67 32 64 1 68 32 65 1 @SUBSTRUCTURE 1 noname 1