@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3336 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 1.8543 8.6738 -1.3242 Br 1 noname -0.0508 2 C1 2.6342 7.7269 0.0757 C.2 1 noname -0.0210 3 C2 2.8102 6.3330 -0.0252 C.2 1 noname -0.0268 4 C3 3.0502 8.3989 1.2397 C.2 1 noname -0.0350 5 C4 3.3961 5.6061 1.0307 C.2 1 noname -0.0403 6 C5 3.6391 7.6830 2.2947 C.2 1 noname -0.0511 7 C6 3.8110 6.2922 2.1907 C.2 1 noname -0.0503 8 C7 3.5711 4.1472 0.9148 C.3 1 noname 0.0266 9 N1 2.3050 3.5093 0.8179 N.3 1 noname -0.0981 10 C8 2.1600 2.1684 0.7009 C.2 1 noname 0.0552 11 N2 3.2629 1.3785 0.6789 N.2 1 noname -0.2264 12 C9 0.8850 1.5784 0.6029 C.2 1 noname -0.0044 13 C10 3.1859 0.0326 0.5670 C.2 1 noname 0.0578 14 C11 0.8280 0.1685 0.4870 C.2 1 noname 0.0234 15 C12 -0.3259 2.2964 0.6130 C.2 1 noname 0.0246 16 N3 1.9719 -0.5563 0.4731 N.2 1 noname -0.2432 17 C13 -0.4099 -0.4863 0.3841 C.2 1 noname 0.0083 18 N4 -1.5039 1.6315 0.5110 N.2 1 noname -0.2578 19 C14 -1.5829 0.2826 0.3981 C.2 1 noname 0.0377 20 N5 -2.7860 -0.2972 0.3011 N.3 1 noname -0.1172 21 H1 2.5121 5.8391 -0.8681 H 1 noname 0.0637 22 H2 2.9281 9.4100 1.3267 H 1 noname 0.0634 23 H3 3.9420 8.1720 3.1367 H 1 noname 0.0623 24 H4 4.2380 5.7802 2.9627 H 1 noname 0.0626 25 H5 4.1630 3.9293 0.0238 H 1 noname 0.0482 26 H6 4.1010 3.7553 1.7868 H 1 noname 0.0482 27 H7 1.5090 4.0623 0.8389 H 1 noname 0.1300 28 H8 4.0348 -0.5323 0.5550 H 1 noname 0.1062 29 H9 -0.3309 3.3134 0.6940 H 1 noname 0.0848 30 H10 -0.4540 -1.5022 0.2981 H 1 noname 0.0679 31 H11 -2.8580 -1.2611 0.2192 H 1 noname 0.1257 32 H12 -3.5860 0.2507 0.3132 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 22 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 23 1 12 7 24 1 13 8 9 1 14 8 25 1 15 8 26 1 16 9 10 1 17 9 27 1 18 10 11 2 19 10 12 1 20 11 13 1 21 12 14 1 22 12 15 2 23 13 16 2 24 13 28 1 25 14 17 2 26 14 16 1 27 15 18 1 28 15 29 1 29 17 19 1 30 17 30 1 31 18 19 2 32 19 20 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1