@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442764 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 20.3395 -21.3367 2.5047 Br 1 noname -0.0508 2 C1 18.7465 -22.1836 2.0427 C.2 1 noname -0.0227 3 C2 17.6516 -21.4276 1.5858 C.2 1 noname -0.0320 4 C3 18.6325 -23.5815 2.1478 C.2 1 noname -0.0320 5 C4 16.4505 -22.0686 1.2359 C.2 1 noname -0.0405 6 C5 17.4305 -24.2195 1.7968 C.2 1 noname -0.0405 7 C6 16.3275 -23.4695 1.3399 C.2 1 noname -0.0394 8 C7 15.0605 -24.1414 0.9719 C.3 1 noname 0.0875 9 O1 14.7715 -23.8254 -0.3869 O.3 1 noname -0.3876 10 C8 13.8675 -23.7314 1.8800 C.3 1 noname 0.0325 11 C9 12.5935 -24.3264 1.3940 C.2 1 noname -0.0526 12 C10 14.1305 -24.1174 3.3580 C.3 1 noname -0.0033 13 C11 11.5325 -23.4923 0.9851 C.2 1 noname -0.0575 14 C12 12.4175 -25.7262 1.3411 C.2 1 noname -0.0575 15 N1 13.0665 -23.6993 4.2030 N.3 1 noname 0.0217 16 C13 10.3205 -24.0423 0.5341 C.2 1 noname -0.0609 17 C14 11.2065 -26.2782 0.8901 C.2 1 noname -0.0609 18 N2 12.6974 -22.4673 4.3700 N.2 1 noname -0.2171 19 C15 12.2844 -24.4913 4.9460 C.2 1 noname -0.0261 20 C16 10.1575 -25.4362 0.4862 C.2 1 noname -0.0639 21 N3 11.6954 -22.3993 5.1931 N.2 1 noname -0.1615 22 C17 11.3974 -23.6452 5.5831 C.2 1 noname 0.0570 23 H1 17.7195 -20.4126 1.5029 H 1 noname 0.0634 24 H2 19.4194 -24.1435 2.4778 H 1 noname 0.0634 25 H3 15.6635 -21.5115 0.9029 H 1 noname 0.0626 26 H4 17.3595 -25.2333 1.8789 H 1 noname 0.0626 27 H5 15.1885 -25.2244 1.0380 H 1 noname 0.0658 28 H6 15.4744 -24.0823 -1.0198 H 1 noname 0.2109 29 H7 13.7825 -22.6434 1.8450 H 1 noname 0.0399 30 H8 15.0384 -23.6214 3.7040 H 1 noname 0.0498 31 H9 14.2834 -25.1953 3.4350 H 1 noname 0.0498 32 H10 11.6385 -22.4773 1.0191 H 1 noname 0.0625 33 H11 13.1714 -26.3472 1.6341 H 1 noname 0.0625 34 H12 9.5585 -23.4292 0.2422 H 1 noname 0.0622 35 H13 11.0884 -27.2911 0.8572 H 1 noname 0.0622 36 H14 12.3274 -25.5071 5.0220 H 1 noname 0.0826 37 H15 9.2775 -25.8371 0.1593 H 1 noname 0.0622 38 H16 10.6554 -23.9181 6.2281 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