@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442767 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 39.5858 -16.1768 6.0005 Br 1 noname -0.0508 2 C1 37.9718 -16.6157 5.1846 C.2 1 noname -0.0226 3 C2 37.6198 -17.9646 4.9966 C.2 1 noname -0.0319 4 C3 37.0998 -15.6007 4.7497 C.2 1 noname -0.0319 5 C4 36.4058 -18.2945 4.3697 C.2 1 noname -0.0404 6 C5 35.8878 -15.9346 4.1228 C.2 1 noname -0.0404 7 C6 35.5348 -17.2835 3.9148 C.2 1 noname -0.0392 8 C7 34.2588 -17.6324 3.2468 C.3 1 noname 0.0938 9 O1 33.4607 -18.4114 4.1469 O.3 1 noname -0.3467 10 C8 34.4517 -18.4293 1.9239 C.3 1 noname 0.0326 11 C9 32.8587 -17.7633 5.2679 C.3 1 noname 0.1469 12 C10 33.1347 -18.8793 1.3980 C.2 1 noname -0.0526 13 C11 35.1986 -17.6213 0.8291 C.3 1 noname -0.0032 14 O2 32.0717 -18.7022 5.9949 O.3 1 noname -0.3585 15 C12 32.1557 -17.9433 0.9980 C.2 1 noname -0.0575 16 C13 32.8407 -20.2552 1.2981 C.2 1 noname -0.0575 17 N1 36.6005 -17.5553 1.0561 N.3 1 noname 0.0217 18 C14 32.7556 -19.8211 6.5529 C.3 1 noname 0.0384 19 C15 30.9107 -18.3742 0.5111 C.2 1 noname -0.0609 20 C16 31.5956 -20.6881 0.8111 C.2 1 noname -0.0609 21 N2 37.3784 -18.5862 1.1771 N.2 1 noname -0.2171 22 C17 37.3424 -16.4443 1.1481 C.2 1 noname -0.0261 23 C18 30.6296 -19.7471 0.4182 C.2 1 noname -0.0638 24 N3 38.6074 -18.2131 1.3612 N.2 1 noname -0.1615 25 C19 38.6383 -16.8742 1.3532 C.2 1 noname 0.0570 26 H1 38.2407 -18.7125 5.3087 H 1 noname 0.0634 27 H2 37.3408 -14.6176 4.8827 H 1 noname 0.0634 28 H3 36.1587 -19.2764 4.2387 H 1 noname 0.0626 29 H4 35.2638 -15.1896 3.8088 H 1 noname 0.0626 30 H5 33.7077 -16.7184 3.0099 H 1 noname 0.0662 31 H6 35.0516 -19.3143 2.1470 H 1 noname 0.0399 32 H7 33.6246 -17.3463 5.9229 H 1 noname 0.0883 33 H8 32.2107 -16.9593 4.9179 H 1 noname 0.0883 34 H9 34.7736 -16.6173 0.7661 H 1 noname 0.0498 35 H10 35.0626 -18.1103 -0.1367 H 1 noname 0.0498 36 H11 32.3486 -16.9433 1.0621 H 1 noname 0.0625 37 H12 33.5346 -20.9471 1.5841 H 1 noname 0.0625 38 H13 32.0406 -20.4461 7.0879 H 1 noname 0.0530 39 H14 33.2185 -20.4071 5.7580 H 1 noname 0.0530 40 H15 33.5235 -19.4801 7.2469 H 1 noname 0.0530 41 H16 30.2096 -17.6902 0.2262 H 1 noname 0.0622 42 H17 31.3936 -21.6860 0.7442 H 1 noname 0.0622 43 H18 37.0184 -15.4792 1.0872 H 1 noname 0.0826 44 H19 29.7256 -20.0611 0.0652 H 1 noname 0.0622 45 H20 39.4613 -16.2862 1.4752 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