@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443644 41 45 1 SMALL USER_CHARGES @ATOM 1 F1 16.9188 -15.6848 -1.6567 F 1 noname -0.1269 2 C1 17.8218 -15.4077 -0.7596 C.2 1 noname 0.0899 3 N1 19.0267 -16.0236 -0.8536 N.2 1 noname -0.2033 4 C2 17.5717 -14.4976 0.2914 C.2 1 noname 0.0393 5 C3 20.0357 -15.8116 0.0254 C.2 1 noname 0.0112 6 C4 18.6117 -14.2665 1.2164 C.2 1 noname -0.0156 7 C5 16.2696 -13.8066 0.4424 C.3 1 noname 0.0472 8 C6 19.8477 -14.9185 1.0905 C.2 1 noname -0.0294 9 N2 16.4746 -12.3995 0.3714 N.3 1 noname -0.0403 10 C7 15.6086 -14.2135 1.7755 C.3 1 noname -0.0211 11 C8 15.4725 -11.4984 0.3755 C.2 1 noname 0.1565 12 C9 14.1395 -14.6465 1.8085 C.3 1 noname -0.0483 13 C10 15.2425 -15.6725 2.0725 C.3 1 noname -0.0483 14 O1 14.1525 -11.7664 0.4515 O.3 1 noname -0.3195 15 N3 15.6645 -10.1753 0.2985 N.2 1 noname -0.1356 16 C11 13.5624 -10.5523 0.4176 C.2 1 noname 0.1130 17 N4 14.5064 -9.6013 0.3245 N.2 1 noname -0.1260 18 C12 12.1813 -10.3072 0.4736 C.2 1 noname 0.0076 19 C13 11.1403 -11.2272 0.5756 C.2 1 noname 0.0083 20 C14 11.5653 -9.0532 0.4386 C.2 1 noname -0.0595 21 C15 9.9482 -10.5092 0.6037 C.2 1 noname 0.0654 22 C16 11.1082 -12.6292 0.6497 C.2 1 noname 0.0257 23 N5 10.2312 -9.2021 0.5187 N.3 1 noname 0.0048 24 N6 8.7501 -11.1341 0.7057 N.2 1 noname -0.2325 25 C17 9.8581 -13.2712 0.7568 C.2 1 noname 0.0277 26 C18 8.6811 -12.4912 0.7828 C.2 1 noname 0.0493 27 F2 9.7921 -14.5702 0.8308 F 1 noname -0.1621 28 H1 20.9247 -16.2986 -0.0864 H 1 noname 0.0840 29 H2 18.4667 -13.6175 1.9905 H 1 noname 0.0628 30 H3 15.5976 -14.0925 -0.3685 H 1 noname 0.0525 31 H4 20.5967 -14.7475 1.7626 H 1 noname 0.0638 32 H5 17.3826 -12.0654 0.2985 H 1 noname 0.1324 33 H6 16.0145 -13.6154 2.5925 H 1 noname 0.0322 34 H7 13.4914 -14.3104 2.6166 H 1 noname 0.0270 35 H8 13.5654 -14.7244 0.8865 H 1 noname 0.0270 36 H9 15.3855 -16.0745 3.0756 H 1 noname 0.0270 37 H10 15.4464 -16.4515 1.3375 H 1 noname 0.0270 38 H11 12.0502 -8.1581 0.3667 H 1 noname 0.0797 39 H12 11.9692 -13.1722 0.6258 H 1 noname 0.0661 40 H13 9.5801 -8.4841 0.5157 H 1 noname 0.1537 41 H14 7.7700 -12.9441 0.8609 H 1 noname 0.0871 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 28 1 9 6 8 1 10 6 29 1 11 7 9 1 12 7 10 1 13 7 30 1 14 8 31 1 15 9 11 1 16 9 32 1 17 10 12 1 18 10 13 1 19 10 33 1 20 11 14 1 21 11 15 2 22 12 13 1 23 12 34 1 24 12 35 1 25 13 36 1 26 13 37 1 27 14 16 1 28 15 17 1 29 16 18 1 30 16 17 2 31 18 19 1 32 18 20 2 33 19 21 2 34 19 22 1 35 20 23 1 36 20 38 1 37 21 24 1 38 21 23 1 39 22 25 2 40 22 39 1 41 23 40 1 42 24 26 2 43 25 27 1 44 25 26 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1