@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3599 27 29 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.3532 8.3091 6.5372 Br 1 noname -0.0507 2 C1 -2.1702 7.4131 5.4142 C.2 1 noname -0.0249 3 C2 -2.6523 6.4681 4.4882 C.2 1 noname -0.0323 4 C3 -0.7892 7.6742 5.4893 C.2 1 noname -0.0570 5 C4 -1.7622 5.7901 3.6262 C.2 1 noname -0.0232 6 C5 0.1027 6.9902 4.6473 C.2 1 noname -0.0547 7 N1 -2.1703 4.8481 2.7362 N.3 1 noname 0.0077 8 C6 -0.3822 6.0502 3.7232 C.2 1 noname -0.0552 9 C7 -3.2375 4.9321 1.8931 C.2 1 noname 0.0595 10 N2 -4.0175 6.0452 1.8662 N.2 1 noname -0.2181 11 C8 -3.5405 3.8631 1.0201 C.2 1 noname 0.0237 12 C9 -5.0807 6.1753 1.0411 C.2 1 noname 0.0602 13 C10 -4.6586 4.0272 0.1671 C.2 1 noname 0.0420 14 C11 -2.7955 2.6661 0.9622 C.2 1 noname 0.0080 15 N3 -5.3917 5.1653 0.1991 N.2 1 noname -0.2302 16 C12 -4.9997 2.9891 -0.7168 C.2 1 noname 0.0445 17 C13 -3.1806 1.6631 0.0592 C.2 1 noname 0.0082 18 N4 -4.2587 1.8541 -0.7418 N.2 1 noname -0.2389 19 H1 -3.6514 6.2661 4.4412 H 1 noname 0.0651 20 H2 -0.4252 8.3553 6.1584 H 1 noname 0.0634 21 H3 1.1048 7.1763 4.7073 H 1 noname 0.0623 22 H4 -1.6193 4.0541 2.6672 H 1 noname 0.1357 23 H5 0.2747 5.5562 3.1172 H 1 noname 0.0639 24 H6 -5.6418 7.0274 1.0532 H 1 noname 0.1062 25 H7 -1.9855 2.5171 1.5652 H 1 noname 0.0647 26 H8 -5.8028 3.0862 -1.3398 H 1 noname 0.0862 27 H9 -2.6526 0.7910 0.0052 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 19 1 6 4 6 2 7 4 20 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 21 1 12 7 9 1 13 7 22 1 14 8 23 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 24 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 25 1 26 16 18 1 27 16 26 1 28 17 18 2 29 17 27 1 @SUBSTRUCTURE 1 noname 1