@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3290 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 4.6262 2.9660 -0.4357 Br 1 noname -0.0507 2 C1 3.1032 3.2410 0.5982 C.2 1 noname -0.0249 3 C2 1.9222 2.5271 0.3202 C.2 1 noname -0.0322 4 C3 3.1251 4.1681 1.6572 C.2 1 noname -0.0569 5 C4 0.7642 2.7231 1.1043 C.2 1 noname -0.0232 6 C5 1.9711 4.3811 2.4292 C.2 1 noname -0.0547 7 N1 -0.4088 2.0822 0.8623 N.3 1 noname 0.0104 8 C6 0.7951 3.6652 2.1502 C.2 1 noname -0.0551 9 C7 -0.5778 0.7493 0.6264 C.2 1 noname 0.0725 10 N2 0.5120 -0.0625 0.6434 N.2 1 noname -0.2125 11 C8 -1.8558 0.1834 0.3824 C.2 1 noname 0.0277 12 C9 0.4460 -1.3934 0.4295 C.2 1 noname 0.0674 13 C10 -3.0818 0.9034 0.3404 C.2 1 noname 0.0584 14 C11 -1.8889 -1.2204 0.1625 C.2 1 noname 0.0803 15 N3 -0.7549 -1.9573 0.1905 N.2 1 noname -0.2229 16 N4 -3.1629 2.2354 0.5355 N.2 1 noname -0.0075 17 C12 -4.2908 0.2255 0.0855 C.2 1 noname 0.0220 18 C13 -3.1029 -1.8824 -0.0914 C.2 1 noname 0.0144 19 O1 -3.1949 2.6815 1.6505 O.2 1 noname -0.1434 20 O2 -3.0819 2.9905 -0.3944 O.3 1 noname -0.1434 21 C14 -4.3029 -1.1593 -0.1283 C.2 1 noname -0.0139 22 H1 1.8981 1.8642 -0.4566 H 1 noname 0.0651 23 H2 3.9740 4.6931 1.8702 H 1 noname 0.0634 24 H3 1.9861 5.0571 3.1932 H 1 noname 0.0623 25 H4 -1.2018 2.6333 0.9123 H 1 noname 0.1357 26 H5 -0.0398 3.8292 2.7143 H 1 noname 0.0639 27 H6 1.2919 -1.9633 0.4495 H 1 noname 0.1062 28 H7 -5.1698 0.7445 0.0556 H 1 noname 0.0647 29 H8 -3.1139 -2.8913 -0.2473 H 1 noname 0.0645 30 H9 -5.1839 -1.6413 -0.3113 H 1 noname 0.0624 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 23 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 26 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 27 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 15 1 26 16 19 2 27 16 20 1 28 17 21 2 29 17 28 1 30 18 21 1 31 18 29 1 32 21 30 1 @SUBSTRUCTURE 1 noname 1