@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448081 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 8.1328 -21.2232 -3.8839 S 1 noname -0.0769 2 O1 6.7848 -21.0841 -4.7158 O.2 1 noname -0.1912 3 O2 9.2867 -22.2480 -4.2688 O.2 1 noname -0.1912 4 N1 8.8217 -19.6862 -3.9268 N.3 1 noname 0.0931 5 C1 7.6528 -21.5151 -2.2439 C.2 1 noname 0.0799 6 C2 9.3536 -19.1291 -5.0387 C.2 1 noname 0.0232 7 C3 6.9728 -20.5281 -1.5169 C.2 1 noname 0.1219 8 C4 7.9277 -22.7450 -1.6209 C.2 1 noname 0.0500 9 C5 9.9295 -17.8432 -4.9547 C.2 1 noname 0.0491 10 C6 9.3416 -19.7971 -6.2806 C.2 1 noname -0.0136 11 O3 6.7067 -19.3321 -2.1088 O.3 1 noname -0.2302 12 N2 6.6047 -20.7870 -0.2379 N.2 1 noname -0.2028 13 C7 7.5377 -23.0069 -0.2859 C.2 1 noname 0.0020 14 F1 9.9544 -17.1951 -3.8207 F 1 noname -0.1584 15 C8 10.4875 -17.2391 -6.0956 C.2 1 noname 0.0433 16 C9 9.8995 -19.1931 -7.4195 C.2 1 noname -0.0094 17 C10 6.0427 -18.3051 -1.3708 C.3 1 noname 0.0441 18 C11 6.8587 -21.9639 0.3840 C.2 1 noname 0.0411 19 C12 7.8126 -24.2578 0.3500 C.2 1 noname -0.0193 20 C13 10.4724 -17.9140 -7.3285 C.2 1 noname 0.0226 21 C14 8.0306 -24.3407 1.7470 C.2 1 noname 0.0170 22 C15 7.8705 -25.4607 -0.3958 C.2 1 noname -0.0094 23 F2 10.9883 -17.3530 -8.3854 F 1 noname -0.1664 24 C16 8.2895 -25.5746 2.3800 C.2 1 noname 0.0361 25 C17 8.1325 -26.6946 0.2231 C.2 1 noname 0.0021 26 C18 8.5065 -25.7146 3.7740 C.2 1 noname 0.1137 27 C19 8.3384 -26.7565 1.6091 C.2 1 noname 0.0485 28 O4 8.4734 -24.6946 4.5030 O.2 1 noname -0.2690 29 N3 8.7444 -26.9645 4.3120 N.3 1 noname -0.1055 30 N4 8.5754 -27.9254 2.1881 N.2 1 noname -0.2053 31 C20 8.7743 -28.0654 3.4801 C.2 1 noname -0.0198 32 C21 8.9413 -27.1114 5.6540 C.2 1 noname -0.0059 33 N5 8.9973 -29.3143 3.9261 N.3 1 noname -0.1109 34 C22 10.2402 -27.0354 6.1970 C.2 1 noname 0.0080 35 C23 7.8463 -27.3413 6.5090 C.2 1 noname -0.0236 36 C24 10.4632 -27.1883 7.5850 C.2 1 noname 0.0003 37 C25 8.0493 -27.4943 7.8890 C.2 1 noname -0.0418 38 C26 9.3472 -27.4182 8.4200 C.2 1 noname -0.0201 39 C27 11.8221 -27.1132 8.1850 C.3 1 noname 0.4161 40 F3 12.8260 -26.8762 7.2751 F 1 noname -0.1661 41 F4 11.8740 -26.0992 9.1120 F 1 noname -0.1661 42 F5 12.1230 -28.2951 8.8170 F 1 noname -0.1661 43 H1 8.8066 -19.1602 -3.1118 H 1 noname 0.1507 44 H2 8.4306 -23.4519 -2.1578 H 1 noname 0.0648 45 H3 8.9255 -20.7250 -6.3635 H 1 noname 0.0641 46 H4 10.9034 -16.3091 -6.0295 H 1 noname 0.0684 47 H5 9.8844 -19.6880 -8.3134 H 1 noname 0.0653 48 H6 6.6346 -18.0241 -0.4978 H 1 noname 0.0535 49 H7 5.0587 -18.6490 -1.0468 H 1 noname 0.0535 50 H8 5.9186 -17.4321 -2.0107 H 1 noname 0.0535 51 H9 6.5347 -22.0829 1.3450 H 1 noname 0.0846 52 H10 8.0105 -23.4927 2.3180 H 1 noname 0.0638 53 H11 7.7075 -25.4547 -1.4037 H 1 noname 0.0629 54 H12 8.1644 -27.5455 -0.3387 H 1 noname 0.0645 55 H13 9.0052 -30.0532 3.2992 H 1 noname 0.1268 56 H14 9.1472 -29.4752 4.8701 H 1 noname 0.1268 57 H15 11.0271 -26.8663 5.5701 H 1 noname 0.0645 58 H16 6.9013 -27.3953 6.1271 H 1 noname 0.0639 59 H17 7.2533 -27.6582 8.5070 H 1 noname 0.0623 60 H18 9.4811 -27.5302 9.4260 H 1 noname 0.0628 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 43 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 44 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 45 1 19 11 17 1 20 12 18 2 21 13 19 1 22 13 18 1 23 15 20 2 24 15 46 1 25 16 20 1 26 16 47 1 27 17 48 1 28 17 49 1 29 17 50 1 30 18 51 1 31 19 21 2 32 19 22 1 33 20 23 1 34 21 24 1 35 21 52 1 36 22 25 2 37 22 53 1 38 24 26 1 39 24 27 2 40 25 27 1 41 25 54 1 42 26 28 2 43 26 29 1 44 27 30 1 45 29 31 1 46 29 32 1 47 30 31 2 48 31 33 1 49 32 34 2 50 32 35 1 51 33 55 1 52 33 56 1 53 34 36 1 54 34 57 1 55 35 37 2 56 35 58 1 57 36 38 2 58 36 39 1 59 37 38 1 60 37 59 1 61 38 60 1 62 39 40 1 63 39 41 1 64 39 42 1 @SUBSTRUCTURE 1 noname 1