@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440144 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 27.8178 -14.7105 -1.5368 S.3 1 noname -0.1819 2 C1 26.4768 -14.7785 -0.4368 C.2 1 noname 0.0856 3 C2 27.8888 -13.0136 -1.2168 C.2 1 noname 0.0465 4 N1 26.1428 -13.5925 0.1041 N.2 1 noname -0.2138 5 C3 25.7988 -15.9804 -0.1397 C.2 1 noname -0.0250 6 C4 26.9207 -12.5885 -0.3188 C.2 1 noname 0.0423 7 C5 26.2067 -17.1943 -0.7306 C.2 1 noname 0.0031 8 C6 24.7028 -15.9973 0.7492 C.2 1 noname -0.0370 9 C7 26.7577 -11.2035 0.1272 C.3 1 noname 0.0444 10 C8 25.5427 -18.4072 -0.4476 C.2 1 noname 0.0025 11 C9 24.0338 -17.1973 1.0352 C.2 1 noname -0.0475 12 S2 26.4007 -10.1375 -1.2836 S.3 1 noname -0.0320 13 O1 25.9156 -19.6001 -1.0045 O.3 1 noname -0.2727 14 C10 24.4457 -18.4052 0.4423 C.2 1 noname -0.0123 15 C11 26.1497 -8.5775 -0.5696 C.2 1 noname 0.0777 16 C12 27.0516 -19.7421 -1.8625 C.3 1 noname 0.0818 17 C13 23.7086 -19.6370 0.7773 C.3 1 noname 0.0113 18 N2 25.8596 -7.5165 -1.3595 N.2 1 noname -0.2615 19 N3 26.2306 -8.4015 0.7703 N.2 1 noname -0.2615 20 C14 27.1715 -21.2120 -2.2814 C.3 1 noname 0.1133 21 C15 25.6505 -6.2834 -0.8415 C.2 1 noname 0.0379 22 C16 26.0296 -7.1905 1.3403 C.2 1 noname 0.0379 23 F1 28.2624 -21.3839 -3.0953 F 1 noname -0.2483 24 N4 25.3675 -5.2684 -1.6674 N.3 1 noname -0.1151 25 C17 25.7285 -6.0784 0.5434 C.2 1 noname -0.0235 26 N5 26.1205 -7.0754 2.6713 N.3 1 noname -0.1151 27 H1 28.5717 -12.3895 -1.6467 H 1 noname 0.0759 28 H2 26.9967 -17.2012 -1.3765 H 1 noname 0.0657 29 H3 24.3838 -15.1353 1.1953 H 1 noname 0.0630 30 H4 27.6727 -10.8665 0.6162 H 1 noname 0.0451 31 H5 25.9317 -11.1455 0.8372 H 1 noname 0.0451 32 H6 23.2428 -17.1892 1.6793 H 1 noname 0.0626 33 H7 26.9275 -19.1250 -2.7554 H 1 noname 0.0599 34 H8 27.9585 -19.4440 -1.3344 H 1 noname 0.0599 35 H9 24.1206 -20.5059 0.2624 H 1 noname 0.0280 36 H10 23.7626 -19.8140 1.8523 H 1 noname 0.0280 37 H11 22.6626 -19.5270 0.4864 H 1 noname 0.0280 38 H12 27.2835 -21.8339 -1.3923 H 1 noname 0.0648 39 H13 26.2705 -21.5099 -2.8183 H 1 noname 0.0648 40 H14 25.2155 -4.3784 -1.3134 H 1 noname 0.1257 41 H15 25.3155 -5.4274 -2.6223 H 1 noname 0.1257 42 H16 25.5724 -5.1564 0.9535 H 1 noname 0.0689 43 H17 26.3275 -7.8553 3.2084 H 1 noname 0.1257 44 H18 25.9785 -6.2164 3.0984 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 27 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 28 1 13 8 11 2 14 8 29 1 15 9 12 1 16 9 30 1 17 9 31 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 32 1 22 12 15 1 23 13 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 20 1 28 16 33 1 29 16 34 1 30 17 35 1 31 17 36 1 32 17 37 1 33 18 21 1 34 19 22 2 35 20 23 1 36 20 38 1 37 20 39 1 38 21 24 1 39 21 25 2 40 22 26 1 41 22 25 1 42 24 40 1 43 24 41 1 44 25 42 1 45 26 43 1 46 26 44 1 @SUBSTRUCTURE 1 noname 1