@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3302 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 4.5874 5.5597 3.9690 Br 1 noname -0.0507 2 C1 3.8574 5.2378 2.2871 C.2 1 noname -0.0249 3 C2 2.6233 4.5698 2.1682 C.2 1 noname -0.0324 4 C3 4.5364 5.6628 1.1291 C.2 1 noname -0.0571 5 C4 2.0713 4.3209 0.8972 C.2 1 noname -0.0232 6 C5 3.9833 5.4209 -0.1397 C.2 1 noname -0.0547 7 N1 0.8802 3.6919 0.7873 N.3 1 noname 0.0046 8 C6 2.7523 4.7529 -0.2566 C.2 1 noname -0.0552 9 C7 0.7322 2.3430 0.7063 C.2 1 noname 0.0366 10 N2 1.8212 1.5300 0.7214 N.2 1 noname -0.2430 11 C8 -0.5527 1.7670 0.6074 C.2 1 noname -0.0134 12 C9 1.7281 0.1831 0.6454 C.2 1 noname 0.0399 13 C10 -0.6238 0.3541 0.5304 C.2 1 noname 0.0455 14 C11 -1.7478 2.5191 0.5854 C.2 1 noname 0.0247 15 N3 0.5071 -0.3898 0.5504 N.2 1 noname -0.2527 16 C12 -1.8718 -0.2868 0.4345 C.2 1 noname 0.0361 17 C13 -2.9938 1.8751 0.4895 C.2 1 noname 0.0425 18 C14 -3.0558 0.4692 0.4145 C.2 1 noname 0.0573 19 O1 -4.1139 2.6332 0.4725 O.3 1 noname -0.2743 20 O2 -4.2379 -0.1816 0.3246 O.3 1 noname -0.2719 21 H1 2.1243 4.2589 3.0032 H 1 noname 0.0651 22 H2 5.4313 6.1489 1.2012 H 1 noname 0.0634 23 H3 4.4762 5.7309 -0.9776 H 1 noname 0.0623 24 H4 0.0822 4.2410 0.7683 H 1 noname 0.1357 25 H5 2.3562 4.5790 -1.1805 H 1 noname 0.0639 26 H6 2.5691 -0.3938 0.6595 H 1 noname 0.1062 27 H7 -1.7199 3.5381 0.6394 H 1 noname 0.0659 28 H8 -1.9189 -1.3047 0.3795 H 1 noname 0.0674 29 H9 -4.9549 2.1403 0.4016 H 1 noname 0.2183 30 H10 -5.0329 0.3863 0.3236 H 1 noname 0.2183 @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 1 9 5 8 2 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 8 25 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 26 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 27 1 26 16 18 1 27 16 28 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 29 1 32 20 30 1 @SUBSTRUCTURE 1 noname 1