@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3269 29 31 1 SMALL USER_CHARGES @ATOM 1 Br1 4.0028 4.7156 0.6219 Br 1 noname -0.0507 2 C1 2.5887 4.0666 -0.4000 C.2 1 noname -0.0256 3 C2 1.5417 3.3526 0.2140 C.2 1 noname -0.0351 4 C3 2.5617 4.2886 -1.7900 C.2 1 noname -0.0594 5 C4 0.4746 2.8547 -0.5589 C.2 1 noname -0.0243 6 C5 1.4926 3.7987 -2.5610 C.2 1 noname -0.0554 7 N1 -0.5334 2.1727 0.0360 N.3 1 noname -0.0211 8 C6 0.4496 3.0867 -1.9469 C.2 1 noname -0.0579 9 C7 -0.6054 0.8167 0.2001 C.2 1 noname -0.0073 10 C8 -1.7385 0.2587 0.8461 C.2 1 noname -0.0183 11 C9 0.4155 -0.0492 -0.2538 C.2 1 noname -0.0334 12 C10 -1.8005 -1.1511 1.0142 C.2 1 noname 0.0362 13 C11 -2.8105 1.0428 1.3312 C.2 1 noname -0.0350 14 C12 0.2994 -1.4332 -0.0608 C.2 1 noname -0.0084 15 N2 -0.7925 -1.9351 0.5612 N.2 1 noname -0.2750 16 C13 -2.9026 -1.7501 1.6502 C.2 1 noname -0.0152 17 C14 -3.9116 0.4398 1.9642 C.2 1 noname -0.0583 18 C15 -3.9577 -0.9541 2.1252 C.2 1 noname -0.0462 19 H1 1.5526 3.1876 1.2220 H 1 noname 0.0651 20 H2 3.3146 4.8037 -2.2479 H 1 noname 0.0634 21 H3 1.4746 3.9617 -3.5679 H 1 noname 0.0623 22 H4 -1.2684 2.7028 0.3791 H 1 noname 0.1342 23 H5 -0.3244 2.7337 -2.5109 H 1 noname 0.0639 24 H6 1.2445 0.3178 -0.7218 H 1 noname 0.0655 25 H7 -2.8026 2.0579 1.2272 H 1 noname 0.0630 26 H8 1.0354 -2.0601 -0.3867 H 1 noname 0.0839 27 H9 -2.9386 -2.7631 1.7682 H 1 noname 0.0645 28 H10 -4.6787 1.0169 2.3093 H 1 noname 0.0622 29 H11 -4.7567 -1.3890 2.5863 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 19 1 6 4 6 2 7 4 20 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 21 1 12 7 9 1 13 7 22 1 14 8 23 1 15 9 10 1 16 9 11 2 17 10 12 1 18 10 13 2 19 11 14 1 20 11 24 1 21 12 15 1 22 12 16 2 23 13 17 1 24 13 25 1 25 14 15 2 26 14 26 1 27 16 18 1 28 16 27 1 29 17 18 2 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1