@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447281 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 2.4484 -9.3621 0.0906 S 1 noname -0.1149 2 O1 1.9813 -8.7010 -1.2783 O.2 1 noname -0.1965 3 O2 2.2584 -10.9151 0.3766 O.2 1 noname -0.1965 4 N1 4.0944 -9.0050 0.2136 N.3 1 noname 0.0104 5 C1 1.7693 -8.4450 1.4047 C.2 1 noname 0.0008 6 C2 4.5874 -7.7409 -0.2092 C.3 1 noname 0.0297 7 C3 5.0114 -9.9020 0.8257 C.3 1 noname 0.0297 8 C4 1.8433 -8.9140 2.7328 C.2 1 noname 0.0331 9 C5 1.1742 -7.1949 1.1457 C.2 1 noname 0.0076 10 C6 5.2594 -7.0359 0.9817 C.3 1 noname 0.0173 11 C7 5.6874 -9.1979 2.0148 C.3 1 noname 0.0173 12 N2 2.4102 -10.0970 3.0179 N.3 1 noname -0.1386 13 C8 1.3222 -8.1379 3.7849 C.2 1 noname -0.0479 14 C9 0.6522 -6.4228 2.1958 C.2 1 noname -0.0699 15 N3 6.1934 -7.9319 1.5868 N.3 1 noname -0.1336 16 C10 0.7261 -6.8938 3.5169 C.2 1 noname -0.0335 17 C11 7.5063 -7.6078 1.7149 C.2 1 noname -0.0326 18 C12 8.4963 -8.3718 1.0709 C.2 1 noname -0.0620 19 C13 7.8923 -6.5017 2.4920 C.2 1 noname -0.0620 20 C14 9.8533 -8.0317 1.2059 C.2 1 noname -0.0463 21 C15 9.2503 -6.1666 2.6240 C.2 1 noname -0.0463 22 C16 10.2593 -6.9226 1.9850 C.2 1 noname -0.0647 23 C17 11.7103 -6.5586 2.1321 C.3 1 noname 0.2819 24 O3 12.5132 -7.4766 1.3771 O.3 1 noname -0.3695 25 C18 12.0212 -5.1465 1.5361 C.3 1 noname 0.4302 26 C19 12.1973 -6.6965 3.6112 C.3 1 noname 0.4302 27 F1 13.3742 -4.9104 1.4911 F 1 noname -0.1670 28 F2 11.5732 -5.0464 0.2401 F 1 noname -0.1670 29 F3 11.4622 -4.1114 2.2472 F 1 noname -0.1670 30 F4 13.5592 -6.5445 3.7032 F 1 noname -0.1670 31 F5 11.6362 -5.7784 4.4653 F 1 noname -0.1670 32 F6 11.9172 -7.9485 4.1083 F 1 noname -0.1670 33 H1 5.3214 -7.8889 -1.0022 H 1 noname 0.0458 34 H2 3.7763 -7.1189 -0.5872 H 1 noname 0.0458 35 H3 4.5043 -10.7980 1.1798 H 1 noname 0.0458 36 H4 5.7704 -10.1890 0.0988 H 1 noname 0.0458 37 H5 1.1252 -6.8439 0.1887 H 1 noname 0.0640 38 H6 4.4953 -6.7698 1.7148 H 1 noname 0.0448 39 H7 5.7374 -6.1208 0.6268 H 1 noname 0.0448 40 H8 6.4734 -9.8429 2.4128 H 1 noname 0.0448 41 H9 4.9473 -9.0329 2.7978 H 1 noname 0.0448 42 H10 2.4562 -10.4039 3.9370 H 1 noname 0.1243 43 H11 2.7602 -10.6549 2.3049 H 1 noname 0.1243 44 H12 1.3751 -8.4749 4.7470 H 1 noname 0.0639 45 H13 0.2221 -5.5178 1.9998 H 1 noname 0.0623 46 H14 0.3490 -6.3327 4.2820 H 1 noname 0.0623 47 H15 8.2303 -9.1767 0.5019 H 1 noname 0.0639 48 H16 7.1842 -5.9386 2.9650 H 1 noname 0.0639 49 H17 10.5473 -8.6047 0.7270 H 1 noname 0.0627 50 H18 9.4963 -5.3606 3.1961 H 1 noname 0.0627 51 H19 13.4762 -7.2945 1.4271 H 1 noname 0.2120 @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 2 8 5 9 1 9 6 10 1 10 6 33 1 11 6 34 1 12 7 11 1 13 7 35 1 14 7 36 1 15 8 12 1 16 8 13 1 17 9 14 2 18 9 37 1 19 10 15 1 20 10 38 1 21 10 39 1 22 11 15 1 23 11 40 1 24 11 41 1 25 12 42 1 26 12 43 1 27 13 16 2 28 13 44 1 29 14 16 1 30 14 45 1 31 15 17 1 32 16 46 1 33 17 18 2 34 17 19 1 35 18 20 1 36 18 47 1 37 19 21 2 38 19 48 1 39 20 22 2 40 20 49 1 41 21 22 1 42 21 50 1 43 22 23 1 44 23 24 1 45 23 25 1 46 23 26 1 47 24 51 1 48 25 27 1 49 25 28 1 50 25 29 1 51 26 30 1 52 26 31 1 53 26 32 1 @SUBSTRUCTURE 1 noname 1