@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442776 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 14.0079 -13.3765 -4.4751 Br 1 noname -0.0508 2 C1 13.6798 -12.5314 -2.8501 C.2 1 noname -0.0226 3 C2 12.7298 -11.4954 -2.7701 C.2 1 noname -0.0319 4 C3 14.3808 -12.9244 -1.6950 C.2 1 noname -0.0319 5 C4 12.4827 -10.8593 -1.5420 C.2 1 noname -0.0404 6 C5 14.1307 -12.2853 -0.4680 C.2 1 noname -0.0404 7 C6 13.1777 -11.2503 -0.3800 C.2 1 noname -0.0392 8 C7 12.9126 -10.5802 0.9180 C.3 1 noname 0.0938 9 O1 14.1325 -10.0351 1.4260 O.3 1 noname -0.3467 10 C8 12.3136 -11.5462 1.9810 C.3 1 noname 0.0326 11 C9 14.7125 -8.9021 0.7810 C.3 1 noname 0.1469 12 C10 11.0445 -12.1691 1.5181 C.2 1 noname -0.0526 13 C11 12.0785 -10.8231 3.3321 C.3 1 noname -0.0032 14 O2 15.8254 -8.4461 1.5441 O.3 1 noname -0.3585 15 C12 9.9145 -11.3771 1.2211 C.2 1 noname -0.0575 16 C13 10.9575 -13.5671 1.3551 C.2 1 noname -0.0575 17 N1 13.3005 -10.4741 3.9711 N.3 1 noname 0.0217 18 C14 16.8903 -9.3720 1.7441 C.3 1 noname 0.0384 19 C15 8.7244 -11.9690 0.7682 C.2 1 noname -0.0609 20 C16 9.7674 -14.1620 0.9012 C.2 1 noname -0.0609 21 N2 14.2204 -11.3200 4.3191 N.2 1 noname -0.2171 22 C17 13.6924 -9.2431 4.3212 C.2 1 noname -0.0261 23 C18 8.6504 -13.3629 0.6073 C.2 1 noname -0.0638 24 N3 15.2174 -10.7050 4.8782 N.2 1 noname -0.1615 25 C19 14.9353 -9.3970 4.9012 C.2 1 noname 0.0570 26 H1 12.2138 -11.2004 -3.6000 H 1 noname 0.0634 27 H2 15.0737 -13.6723 -1.7380 H 1 noname 0.0634 28 H3 11.7897 -10.1113 -1.4949 H 1 noname 0.0626 29 H4 14.6457 -12.5753 0.3640 H 1 noname 0.0626 30 H5 12.2116 -9.7532 0.7800 H 1 noname 0.0662 31 H6 13.0495 -12.3321 2.1691 H 1 noname 0.0399 32 H7 15.0414 -9.1671 -0.2248 H 1 noname 0.0883 33 H8 13.9774 -8.0991 0.7191 H 1 noname 0.0883 34 H9 11.5365 -11.4871 4.0081 H 1 noname 0.0498 35 H10 11.4715 -9.9301 3.1661 H 1 noname 0.0498 36 H11 9.9584 -10.3640 1.3322 H 1 noname 0.0625 37 H12 11.7645 -14.1570 1.5612 H 1 noname 0.0625 38 H13 17.6753 -8.8929 2.3302 H 1 noname 0.0530 39 H14 16.5263 -10.2479 2.2832 H 1 noname 0.0530 40 H15 17.2993 -9.6810 0.7822 H 1 noname 0.0530 41 H16 7.9134 -11.3869 0.5553 H 1 noname 0.0622 42 H17 9.7154 -15.1749 0.7842 H 1 noname 0.0622 43 H18 13.1854 -8.3690 4.1762 H 1 noname 0.0826 44 H19 7.7863 -13.7939 0.2773 H 1 noname 0.0622 45 H20 15.5273 -8.6549 5.2752 H 1 noname 0.0873 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 5 28 1 10 6 7 1 11 6 29 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 30 1 16 9 11 1 17 10 12 1 18 10 13 1 19 10 31 1 20 11 14 1 21 11 32 1 22 11 33 1 23 12 15 2 24 12 16 1 25 13 17 1 26 13 34 1 27 13 35 1 28 14 18 1 29 15 19 1 30 15 36 1 31 16 20 2 32 16 37 1 33 17 21 1 34 17 22 1 35 18 38 1 36 18 39 1 37 18 40 1 38 19 23 2 39 19 41 1 40 20 23 1 41 20 42 1 42 21 24 2 43 22 25 2 44 22 43 1 45 23 44 1 46 24 25 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1