@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446263 44 47 1 SMALL USER_CHARGES @ATOM 1 F1 11.1859 -12.0567 9.5328 F 1 noname -0.1590 2 C1 11.8448 -12.7217 8.6258 C.2 1 noname 0.0570 3 C2 12.5628 -12.0816 7.5829 C.2 1 noname 0.0476 4 C3 11.8148 -14.1246 8.7159 C.2 1 noname 0.0085 5 C4 13.2388 -12.8986 6.6459 C.2 1 noname 0.0167 6 C5 12.6497 -10.6025 7.4069 C.3 1 noname 0.4189 7 C6 12.4978 -14.9096 7.7759 C.2 1 noname -0.0150 8 C7 13.2257 -14.3056 6.7369 C.2 1 noname -0.0152 9 F2 11.9867 -9.8484 8.3450 F 1 noname -0.1660 10 F3 13.9637 -10.2015 7.4510 F 1 noname -0.1660 11 F4 12.1307 -10.2455 6.1849 F 1 noname -0.1660 12 N1 13.8457 -15.1256 5.8490 N.3 1 noname -0.1266 13 C8 15.0427 -14.9125 5.2350 C.2 1 noname 0.1199 14 O1 15.7097 -13.8725 5.4280 O.2 1 noname -0.2544 15 N2 15.5837 -15.8115 4.3770 N.3 1 noname -0.1253 16 C9 15.0556 -17.0125 4.0321 C.2 1 noname -0.0123 17 C10 15.0146 -17.3555 2.6691 C.2 1 noname -0.0280 18 C11 14.6065 -17.9475 4.9871 C.2 1 noname -0.0280 19 C12 14.4995 -18.5974 2.2611 C.2 1 noname -0.0307 20 C13 14.0924 -19.1895 4.5792 C.2 1 noname -0.0307 21 C14 14.0154 -19.5244 3.2092 C.2 1 noname -0.0365 22 C15 13.5144 -20.7844 2.8072 C.2 1 noname 0.0463 23 C16 12.6403 -21.1144 1.7692 C.2 1 noname 0.0450 24 C17 13.8503 -22.0074 3.3953 C.2 1 noname 0.0486 25 C18 11.8902 -20.3863 0.8282 C.2 1 noname 0.0642 26 C19 12.5163 -22.5004 1.7593 C.2 1 noname 0.1306 27 O2 13.2533 -23.0414 2.7523 O.3 1 noname -0.3401 28 N3 11.1262 -21.0703 -0.0607 N.2 1 noname -0.2297 29 N4 11.8632 -19.0482 0.7773 N.3 1 noname -0.1102 30 N5 11.7402 -23.1434 0.8573 N.2 1 noname -0.2015 31 C20 11.0472 -22.4263 -0.0626 C.2 1 noname 0.0648 32 H1 11.2937 -14.5796 9.4669 H 1 noname 0.0653 33 H2 13.7447 -12.4525 5.8799 H 1 noname 0.0646 34 H3 12.4647 -15.9276 7.8539 H 1 noname 0.0640 35 H4 13.4096 -15.9716 5.6660 H 1 noname 0.1385 36 H5 16.4097 -15.5505 3.9421 H 1 noname 0.1385 37 H6 15.3615 -16.7004 1.9671 H 1 noname 0.0639 38 H7 14.6575 -17.7294 5.9832 H 1 noname 0.0639 39 H8 14.4925 -18.8244 1.2651 H 1 noname 0.0629 40 H9 13.7694 -19.8464 5.2922 H 1 noname 0.0629 41 H10 14.4823 -22.1183 4.1894 H 1 noname 0.0908 42 H11 11.3201 -18.6062 0.1053 H 1 noname 0.1258 43 H12 12.3652 -18.5201 1.4144 H 1 noname 0.1258 44 H13 10.4611 -22.9032 -0.7476 H 1 noname 0.1063 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 32 1 8 5 8 2 9 5 33 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 34 1 15 8 12 1 16 12 13 1 17 12 35 1 18 13 14 2 19 13 15 1 20 15 16 1 21 15 36 1 22 16 17 2 23 16 18 1 24 17 19 1 25 17 37 1 26 18 20 2 27 18 38 1 28 19 21 2 29 19 39 1 30 20 21 1 31 20 40 1 32 21 22 1 33 22 23 1 34 22 24 2 35 23 25 2 36 23 26 1 37 24 27 1 38 24 41 1 39 25 28 1 40 25 29 1 41 26 30 2 42 26 27 1 43 28 31 2 44 29 42 1 45 29 43 1 46 30 31 1 47 31 44 1 @SUBSTRUCTURE 1 noname 1