@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440141 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 14.6714 -25.1750 -0.6309 S.3 1 noname -0.1778 2 C1 13.1963 -25.2830 0.2811 C.2 1 noname 0.0875 3 C2 14.6413 -23.4699 -0.3539 C.2 1 noname 0.0496 4 N1 12.7582 -24.0919 0.7351 N.2 1 noname -0.2106 5 C3 12.5072 -26.4960 0.5321 C.2 1 noname -0.0084 6 C4 13.5472 -23.0659 0.3961 C.2 1 noname 0.0435 7 C5 13.0212 -27.7550 0.1262 C.2 1 noname 0.0417 8 C6 11.2681 -26.4580 1.2132 C.2 1 noname -0.0072 9 C7 13.2761 -21.6788 0.7782 C.3 1 noname 0.0444 10 O1 14.2221 -27.8090 -0.5287 O.3 1 noname -0.2693 11 C8 12.2921 -28.9299 0.4122 C.2 1 noname 0.0080 12 C9 10.5561 -27.6340 1.4893 C.2 1 noname -0.0319 13 S2 14.6411 -21.0367 1.7673 S.3 1 noname -0.0320 14 C10 14.8451 -29.0269 -0.9507 C.3 1 noname 0.0423 15 C11 11.0620 -28.8809 1.0953 C.2 1 noname 0.0229 16 C12 14.1610 -19.4156 2.1483 C.2 1 noname 0.0777 17 O2 10.3200 -29.9839 1.4103 O.3 1 noname -0.2701 18 N2 12.9650 -18.9265 1.7444 N.2 1 noname -0.2615 19 N3 14.9920 -18.6216 2.8644 N.2 1 noname -0.2615 20 C13 10.7489 -31.3148 1.1044 C.3 1 noname 0.0818 21 C14 12.5789 -17.6634 2.0384 C.2 1 noname 0.0379 22 C15 14.6560 -17.3505 3.1844 C.2 1 noname 0.0379 23 C16 9.7048 -32.3048 1.6324 C.3 1 noname 0.1133 24 N4 11.3848 -17.2304 1.6144 N.3 1 noname -0.1151 25 C17 13.4229 -16.8234 2.7775 C.2 1 noname -0.0235 26 N5 15.5149 -16.6064 3.8935 N.3 1 noname -0.1151 27 F1 10.0918 -33.5928 1.3555 F 1 noname -0.2483 28 H1 15.3553 -22.8299 -0.7028 H 1 noname 0.0759 29 H2 10.8711 -25.5669 1.5173 H 1 noname 0.0631 30 H3 12.3560 -21.6327 1.3622 H 1 noname 0.0451 31 H4 13.1591 -21.0687 -0.1187 H 1 noname 0.0451 32 H5 12.6621 -29.8339 0.1223 H 1 noname 0.0678 33 H6 9.6640 -27.5809 1.9824 H 1 noname 0.0650 34 H7 15.7910 -28.7869 -1.4356 H 1 noname 0.0535 35 H8 15.0421 -29.6679 -0.0906 H 1 noname 0.0535 36 H9 14.2061 -29.5509 -1.6626 H 1 noname 0.0535 37 H10 10.8449 -31.4368 0.0244 H 1 noname 0.0599 38 H11 11.7079 -31.5188 1.5835 H 1 noname 0.0599 39 H12 9.6028 -32.1848 2.7115 H 1 noname 0.0648 40 H13 8.7438 -32.1087 1.1565 H 1 noname 0.0648 41 H14 11.0927 -16.3283 1.8155 H 1 noname 0.1257 42 H15 10.8117 -17.8244 1.1065 H 1 noname 0.1257 43 H16 13.1508 -15.8673 3.0095 H 1 noname 0.0689 44 H17 16.3648 -16.9844 4.1676 H 1 noname 0.1257 45 H18 15.2898 -15.6944 4.1326 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 28 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 11 1 13 8 12 2 14 8 29 1 15 9 13 1 16 9 30 1 17 9 31 1 18 10 14 1 19 11 15 2 20 11 32 1 21 12 15 1 22 12 33 1 23 13 16 1 24 14 34 1 25 14 35 1 26 14 36 1 27 15 17 1 28 16 18 2 29 16 19 1 30 17 20 1 31 18 21 1 32 19 22 2 33 20 23 1 34 20 37 1 35 20 38 1 36 21 24 1 37 21 25 2 38 22 26 1 39 22 25 1 40 23 27 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 26 44 1 47 26 45 1 @SUBSTRUCTURE 1 noname 1