@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442773 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 27.4251 -10.5846 7.4371 Br 1 noname -0.0508 2 C1 28.7231 -11.1106 6.2101 C.2 1 noname -0.0227 3 C2 29.4942 -10.1425 5.5391 C.2 1 noname -0.0320 4 C3 28.9361 -12.4767 5.9461 C.2 1 noname -0.0320 5 C4 30.4712 -10.5415 4.6111 C.2 1 noname -0.0405 6 C5 29.9141 -12.8706 5.0171 C.2 1 noname -0.0405 7 C6 30.6891 -11.9076 4.3391 C.2 1 noname -0.0394 8 C7 31.7111 -12.3245 3.3501 C.3 1 noname 0.0875 9 O1 32.9722 -11.8165 3.7722 O.3 1 noname -0.3876 10 C8 31.4121 -11.8265 1.9090 C.3 1 noname 0.0325 11 C9 30.1009 -12.3145 1.4030 C.2 1 noname -0.0526 12 C10 32.5631 -12.2394 0.9600 C.3 1 noname -0.0033 13 C11 29.0918 -11.3944 1.0491 C.2 1 noname -0.0575 14 C12 29.8439 -13.6945 1.2651 C.2 1 noname -0.0575 15 N1 32.3681 -11.7264 -0.3519 N.3 1 noname 0.0217 16 C13 27.8497 -11.8444 0.5681 C.2 1 noname -0.0609 17 C14 28.6028 -14.1465 0.7841 C.2 1 noname -0.0609 18 N2 32.2930 -10.4652 -0.6469 N.2 1 noname -0.2171 19 C15 32.2260 -12.4424 -1.4729 C.2 1 noname -0.0261 20 C16 27.6057 -13.2214 0.4351 C.2 1 noname -0.0639 21 N3 32.1050 -10.3052 -1.9209 N.2 1 noname -0.1615 22 C17 32.0540 -11.5193 -2.4859 C.2 1 noname 0.0570 23 H1 29.3501 -9.1484 5.7201 H 1 noname 0.0634 24 H2 28.3830 -13.1886 6.4252 H 1 noname 0.0634 25 H3 31.0251 -9.8314 4.1291 H 1 noname 0.0626 26 H4 30.0561 -13.8636 4.8311 H 1 noname 0.0626 27 H5 31.7921 -13.4136 3.3311 H 1 noname 0.0658 28 H6 33.2431 -12.1034 4.6703 H 1 noname 0.2109 29 H7 31.4100 -10.7344 1.9341 H 1 noname 0.0399 30 H8 32.6501 -13.3285 0.9391 H 1 noname 0.0498 31 H9 33.5001 -11.8334 1.3421 H 1 noname 0.0498 32 H10 29.2598 -10.3922 1.1411 H 1 noname 0.0625 33 H11 30.5619 -14.3755 1.5141 H 1 noname 0.0625 34 H12 27.1266 -11.1713 0.3151 H 1 noname 0.0622 35 H13 28.4267 -15.1475 0.6882 H 1 noname 0.0622 36 H14 32.2359 -13.4584 -1.5629 H 1 noname 0.0826 37 H15 26.7046 -13.5484 0.0852 H 1 noname 0.0622 38 H16 31.9149 -11.7222 -3.4750 H 1 noname 0.0873 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 2 9 5 25 1 10 6 7 1 11 6 26 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 27 1 16 9 28 1 17 10 11 1 18 10 12 1 19 10 29 1 20 11 13 2 21 11 14 1 22 12 15 1 23 12 30 1 24 12 31 1 25 13 16 1 26 13 32 1 27 14 17 2 28 14 33 1 29 15 18 1 30 15 19 1 31 16 20 2 32 16 34 1 33 17 20 1 34 17 35 1 35 18 21 2 36 19 22 2 37 19 36 1 38 20 37 1 39 21 22 1 40 22 38 1 @SUBSTRUCTURE 1 noname 1