@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448084 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 8.9329 -21.1386 -3.7080 S 1 noname -0.0769 2 O1 9.1559 -22.5425 -4.4219 O.2 1 noname -0.1912 3 O2 10.0919 -20.0656 -3.5199 O.2 1 noname -0.1912 4 N1 7.7439 -20.3396 -4.5939 N.3 1 noname 0.0931 5 C1 8.2799 -21.4165 -2.1260 C.2 1 noname 0.0799 6 C2 7.8939 -19.9546 -5.8808 C.2 1 noname 0.0232 7 C3 7.6089 -20.3905 -1.4469 C.2 1 noname 0.1219 8 C4 8.4199 -22.6645 -1.4959 C.2 1 noname 0.0500 9 C5 6.8399 -19.2676 -6.5197 C.2 1 noname 0.0491 10 C6 9.0788 -20.2165 -6.5987 C.2 1 noname -0.0136 11 O3 7.4658 -19.1795 -2.0499 O.3 1 noname -0.2302 12 N2 7.1089 -20.6325 -0.2099 N.2 1 noname -0.2028 13 C7 7.8959 -22.9074 -0.2049 C.2 1 noname 0.0020 14 F1 5.7308 -19.0035 -5.8827 F 1 noname -0.1584 15 C8 6.9688 -18.8565 -7.8586 C.2 1 noname 0.0433 16 C9 9.2057 -19.8075 -7.9376 C.2 1 noname -0.0094 17 C10 6.7518 -18.1335 -1.3909 C.3 1 noname 0.0441 18 C11 7.2288 -21.8284 0.4180 C.2 1 noname 0.0411 19 C12 8.0288 -24.1763 0.4340 C.2 1 noname -0.0193 20 C13 8.1507 -19.1285 -8.5696 C.2 1 noname 0.0226 21 C14 8.1848 -24.2783 1.8380 C.2 1 noname 0.0170 22 C15 8.0048 -25.3762 -0.3168 C.2 1 noname -0.0094 23 F2 8.2677 -18.7524 -9.8115 F 1 noname -0.1664 24 C16 8.3117 -25.5322 2.4730 C.2 1 noname 0.0361 25 C17 8.1297 -26.6292 0.3051 C.2 1 noname 0.0021 26 C18 8.4767 -25.6941 3.8710 C.2 1 noname 0.1136 27 C19 8.2817 -26.7121 1.6981 C.2 1 noname 0.0485 28 O4 8.5136 -24.6761 4.6051 O.2 1 noname -0.2690 29 N3 8.5966 -26.9610 4.4091 N.3 1 noname -0.1067 30 N4 8.3996 -27.8990 2.2771 N.2 1 noname -0.2053 31 C20 8.5505 -28.0579 3.5731 C.2 1 noname -0.0199 32 C21 8.7655 -27.1300 5.7530 C.2 1 noname -0.0156 33 N5 8.6575 -29.3218 4.0181 N.3 1 noname -0.1109 34 C22 10.0614 -27.1709 6.3051 C.2 1 noname -0.0260 35 C23 7.6475 -27.2679 6.6000 C.2 1 noname -0.0260 36 C24 10.2373 -27.3478 7.6891 C.2 1 noname -0.0514 37 C25 7.8234 -27.4459 7.9830 C.2 1 noname -0.0514 38 C26 9.1183 -27.4848 8.5271 C.2 1 noname -0.0544 39 H1 6.9179 -20.1106 -4.1399 H 1 noname 0.1507 40 H2 8.9258 -23.4004 -1.9918 H 1 noname 0.0648 41 H3 9.8557 -20.7065 -6.1547 H 1 noname 0.0641 42 H4 6.2018 -18.3605 -8.3166 H 1 noname 0.0684 43 H5 10.0676 -20.0074 -8.4475 H 1 noname 0.0653 44 H6 6.7437 -17.2525 -2.0318 H 1 noname 0.0535 45 H7 5.7228 -18.4424 -1.1988 H 1 noname 0.0535 46 H8 7.2377 -17.8805 -0.4469 H 1 noname 0.0535 47 H9 6.8148 -21.9353 1.3450 H 1 noname 0.0846 48 H10 8.2217 -23.4322 2.4100 H 1 noname 0.0638 49 H11 7.8857 -25.3502 -1.3307 H 1 noname 0.0629 50 H12 8.1067 -27.4791 -0.2597 H 1 noname 0.0645 51 H13 8.6194 -30.0587 3.3882 H 1 noname 0.1268 52 H14 8.7704 -29.4968 4.9652 H 1 noname 0.1268 53 H15 10.8783 -27.0718 5.7011 H 1 noname 0.0639 54 H16 6.7045 -27.2398 6.2101 H 1 noname 0.0639 55 H17 11.1773 -27.3768 8.0841 H 1 noname 0.0623 56 H18 7.0114 -27.5448 8.5931 H 1 noname 0.0623 57 H19 9.2463 -27.6138 9.5321 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 39 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 40 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 41 1 19 11 17 1 20 12 18 2 21 13 19 1 22 13 18 1 23 15 20 2 24 15 42 1 25 16 20 1 26 16 43 1 27 17 44 1 28 17 45 1 29 17 46 1 30 18 47 1 31 19 21 2 32 19 22 1 33 20 23 1 34 21 24 1 35 21 48 1 36 22 25 2 37 22 49 1 38 24 26 1 39 24 27 2 40 25 27 1 41 25 50 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 51 1 52 33 52 1 53 34 36 1 54 34 53 1 55 35 37 2 56 35 54 1 57 36 38 2 58 36 55 1 59 37 38 1 60 37 56 1 61 38 57 1 @SUBSTRUCTURE 1 noname 1