@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4107 38 41 1 SMALL USER_CHARGES @ATOM 1 Br1 13.9501 -1.1427 -1.4945 Br 1 noname -0.0508 2 C1 12.6101 -2.3346 -0.9974 C.2 1 noname -0.0009 3 C2 11.9711 -3.1256 -1.9714 C.2 1 noname -0.0183 4 C3 12.2291 -2.4476 0.3525 C.2 1 noname -0.0183 5 C4 10.9601 -4.0265 -1.5963 C.2 1 noname -0.0015 6 C5 11.2181 -3.3495 0.7286 C.2 1 noname -0.0015 7 C6 10.5830 -4.1505 -0.2423 C.2 1 noname -0.0051 8 C7 9.5660 -5.0484 0.1256 C.2 1 noname 0.0842 9 O1 8.5100 -4.4684 0.4597 O.2 1 noname -0.2710 10 N1 9.6719 -6.4314 0.1227 N.3 1 noname -0.1849 11 C8 8.6399 -7.3293 0.2377 C.2 1 noname 0.0189 12 C9 10.8259 -7.1643 0.0237 C.2 1 noname -0.0198 13 C10 7.2309 -7.1822 0.3357 C.2 1 noname 0.0476 14 C11 9.1568 -8.6312 0.2107 C.2 1 noname -0.0131 15 C12 10.5258 -8.5292 0.0728 C.2 1 noname -0.0130 16 C13 12.1878 -6.7902 -0.0711 C.2 1 noname 0.0094 17 O2 6.5978 -5.9912 0.3138 O.3 1 noname -0.2681 18 C14 6.4068 -8.3242 0.4378 C.2 1 noname 0.0443 19 C15 8.3548 -9.7802 0.3088 C.2 1 noname -0.0379 20 C16 11.5068 -9.5332 0.0009 C.2 1 noname 0.0010 21 C17 13.1898 -7.7762 -0.1451 C.2 1 noname 0.0360 22 O3 5.0658 -8.1771 0.5358 O.3 1 noname -0.2730 23 C18 6.9658 -9.6151 0.4268 C.2 1 noname -0.0136 24 C19 12.8528 -9.1432 -0.1140 C.2 1 noname 0.0318 25 O4 14.4857 -7.4051 -0.2410 O.3 1 noname -0.2744 26 O5 13.8267 -10.0791 -0.1859 O.3 1 noname -0.2752 27 H1 12.2350 -3.0505 -2.9543 H 1 noname 0.0634 28 H2 12.6820 -1.8775 1.0686 H 1 noname 0.0634 29 H3 10.5050 -4.5935 -2.3143 H 1 noname 0.0631 30 H4 10.9510 -3.4195 1.7116 H 1 noname 0.0631 31 H5 12.4748 -5.8162 -0.0761 H 1 noname 0.0671 32 H6 5.6228 -6.0562 0.3958 H 1 noname 0.2183 33 H7 8.7658 -10.7142 0.2908 H 1 noname 0.0630 34 H8 11.2518 -10.5211 0.0359 H 1 noname 0.0658 35 H9 4.5647 -9.0171 0.5999 H 1 noname 0.2183 36 H10 6.3617 -10.4341 0.4979 H 1 noname 0.0651 37 H11 15.1097 -8.1611 -0.2840 H 1 noname 0.2183 38 H12 13.5077 -11.0051 -0.1569 H 1 noname 0.2183 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 2 9 5 29 1 10 6 7 1 11 6 30 1 12 7 8 1 13 8 9 2 14 8 10 1 15 10 11 1 16 10 12 1 17 11 13 2 18 11 14 1 19 12 15 2 20 12 16 1 21 13 17 1 22 13 18 1 23 14 19 2 24 14 15 1 25 15 20 1 26 16 21 2 27 16 31 1 28 17 32 1 29 18 22 1 30 18 23 2 31 19 23 1 32 19 33 1 33 20 24 2 34 20 34 1 35 21 25 1 36 21 24 1 37 22 35 1 38 23 36 1 39 24 26 1 40 25 37 1 41 26 38 1 @SUBSTRUCTURE 1 noname 1