@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3666 31 33 1 SMALL USER_CHARGES @ATOM 1 Br1 2.8994 9.7761 2.4597 Br 1 noname -0.0507 2 C1 2.0834 8.3511 3.3368 C.2 1 noname -0.0249 3 C2 1.3934 7.3692 2.5998 C.2 1 noname -0.0323 4 C3 2.1564 8.2492 4.7388 C.2 1 noname -0.0569 5 C4 0.7654 6.2892 3.2579 C.2 1 noname -0.0232 6 C5 1.5463 7.1682 5.3979 C.2 1 noname -0.0547 7 N1 0.1113 5.3013 2.5949 N.3 1 noname 0.0084 8 C6 0.8593 6.1903 4.6589 C.2 1 noname -0.0551 9 C7 -0.7876 5.4583 1.5840 C.2 1 noname 0.0590 10 N2 -1.1297 6.6954 1.1380 N.2 1 noname -0.2176 11 C8 -1.3957 4.3314 0.9910 C.2 1 noname 0.0066 12 C9 -2.0257 6.8944 0.1441 C.2 1 noname 0.0594 13 C10 -2.3317 4.5604 -0.0458 C.2 1 noname 0.0275 14 C11 -1.1307 2.9994 1.3630 C.2 1 noname 0.0281 15 N3 -2.6158 5.8255 -0.4368 N.2 1 noname -0.2354 16 C12 -2.9728 3.4835 -0.6778 C.2 1 noname 0.0173 17 N4 -1.7687 1.9844 0.7301 N.2 1 noname -0.2488 18 C13 -2.6728 2.1755 -0.2657 C.2 1 noname 0.0460 19 N5 -3.2789 1.1315 -0.8657 N.3 1 noname -0.0948 20 N6 -3.0259 -0.1393 -0.4987 N.3 1 noname -0.2311 21 H1 1.3503 7.4332 1.5819 H 1 noname 0.0651 22 H2 2.6533 8.9542 5.2849 H 1 noname 0.0634 23 H3 1.6043 7.0922 6.4139 H 1 noname 0.0623 24 H4 0.2693 4.3963 2.9059 H 1 noname 0.1357 25 H5 0.4222 5.4073 5.1469 H 1 noname 0.0639 26 H6 -2.2538 7.8395 -0.1637 H 1 noname 0.1062 27 H7 -0.4638 2.7834 2.1041 H 1 noname 0.0848 28 H8 -3.6488 3.6495 -1.4248 H 1 noname 0.0679 29 H9 -3.9109 1.3036 -1.5817 H 1 noname 0.1488 30 H10 -3.5169 -0.7513 -1.1536 H 1 noname 0.1377 31 H11 -2.0240 -0.2943 -0.6336 H 1 noname 0.1377 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 22 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 8 25 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 26 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 27 1 26 16 18 1 27 16 28 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 29 1 32 20 30 1 33 20 31 1 @SUBSTRUCTURE 1 noname 1