@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3554 31 34 1 SMALL USER_CHARGES @ATOM 1 Br1 5.2994 5.3879 1.6760 Br 1 noname -0.0507 2 C1 3.6694 4.9860 2.4780 C.2 1 noname -0.0249 3 C2 2.6893 4.2660 1.7681 C.2 1 noname -0.0324 4 C3 3.4083 5.4030 3.7971 C.2 1 noname -0.0571 5 C4 1.4533 3.9480 2.3711 C.2 1 noname -0.0232 6 C5 2.1732 5.1041 4.3981 C.2 1 noname -0.0547 7 N1 0.4662 3.2791 1.7212 N.3 1 noname 0.0049 8 C6 1.1992 4.3851 3.6852 C.2 1 noname -0.0552 9 C7 0.6082 2.1531 0.9672 C.2 1 noname 0.0391 10 N2 1.8252 1.5682 0.8163 N.2 1 noname -0.2405 11 C8 -0.5137 1.5682 0.3423 C.2 1 noname -0.0110 12 C9 2.0151 0.4462 0.0864 C.2 1 noname 0.0424 13 C10 -0.2888 0.3872 -0.4215 C.2 1 noname 0.0481 14 C11 -1.8238 2.0972 0.4394 C.2 1 noname 0.0292 15 N3 0.9571 -0.1306 -0.5245 N.2 1 noname -0.2502 16 C12 -1.3558 -0.2556 -1.0795 C.2 1 noname 0.0407 17 C13 -2.8698 1.4403 -0.2255 C.2 1 noname 0.0493 18 C14 -2.6419 0.2923 -0.9674 C.2 1 noname 0.0640 19 O1 -4.1728 1.7694 -0.2664 O.3 1 noname -0.2435 20 O2 -3.7899 -0.1495 -1.5074 O.3 1 noname -0.2410 21 C15 -4.8059 0.7754 -1.0864 C.3 1 noname 0.1587 22 H1 2.8703 3.9731 0.8061 H 1 noname 0.0651 23 H2 4.1093 5.9250 4.3241 H 1 noname 0.0634 24 H3 1.9842 5.4111 5.3522 H 1 noname 0.0623 25 H4 -0.4347 3.6161 1.8412 H 1 noname 0.1357 26 H5 0.3042 4.1772 4.1292 H 1 noname 0.0639 27 H6 2.9460 0.0403 -0.0025 H 1 noname 0.1062 28 H7 -2.0188 2.9412 0.9784 H 1 noname 0.0659 29 H8 -1.1999 -1.1016 -1.6274 H 1 noname 0.0674 30 H9 -5.2619 1.2474 -1.9573 H 1 noname 0.0892 31 H10 -5.5709 0.2504 -0.5113 H 1 noname 0.0892 @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 1 19 11 14 2 20 12 15 2 21 12 27 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 28 1 26 16 18 1 27 16 29 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 1 32 20 21 1 33 21 30 1 34 21 31 1 @SUBSTRUCTURE 1 noname 1