@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3594 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.7880 9.3560 5.9949 Br 1 noname -0.0507 2 C1 -2.8721 8.2090 4.8510 C.2 1 noname -0.0249 3 C2 -3.5721 7.2280 4.1231 C.2 1 noname -0.0323 4 C3 -1.4751 8.3160 4.7131 C.2 1 noname -0.0570 5 C4 -2.8862 6.3591 3.2461 C.2 1 noname -0.0232 6 C5 -0.7842 7.4431 3.8571 C.2 1 noname -0.0547 7 N1 -3.5052 5.3772 2.5412 N.3 1 noname 0.0083 8 C6 -1.4872 6.4661 3.1312 C.2 1 noname -0.0551 9 C7 -4.6722 5.4832 1.8462 C.2 1 noname 0.0584 10 N2 -5.3512 6.6593 1.7913 N.2 1 noname -0.2177 11 C8 -5.1893 4.3683 1.1533 C.2 1 noname 0.0035 12 C9 -6.5073 6.8063 1.1043 C.2 1 noname 0.0594 13 C10 -6.3983 4.5433 0.4383 C.2 1 noname 0.0253 14 C11 -4.5813 3.0983 1.1264 C.2 1 noname 0.0260 15 N3 -7.0173 5.7484 0.4364 N.2 1 noname -0.2357 16 C12 -6.9663 3.4744 -0.2735 C.2 1 noname 0.0099 17 N4 -5.1594 2.0904 0.4284 N.2 1 noname -0.2562 18 C13 -6.3174 2.2304 -0.2655 C.2 1 noname 0.0390 19 N5 -6.8514 1.1945 -0.9475 N.3 1 noname -0.1092 20 C14 -6.2515 -0.0904 -0.9864 C.3 1 noname -0.0101 21 H1 -4.5831 7.1381 4.2321 H 1 noname 0.0651 22 H2 -0.9552 9.0221 5.2351 H 1 noname 0.0634 23 H3 0.2286 7.5171 3.7631 H 1 noname 0.0623 24 H4 -3.0423 4.5272 2.4922 H 1 noname 0.1357 25 H5 -0.9753 5.8342 2.5142 H 1 noname 0.0639 26 H6 -6.9873 7.7064 1.0904 H 1 noname 0.1062 27 H7 -3.7094 2.9234 1.6254 H 1 noname 0.0848 28 H8 -7.8384 3.6024 -0.7895 H 1 noname 0.0679 29 H9 -7.6794 1.3335 -1.4314 H 1 noname 0.1292 30 H10 -6.8615 -0.7513 -1.6003 H 1 noname 0.0396 31 H11 -5.2515 -0.0243 -1.4194 H 1 noname 0.0396 32 H12 -6.1825 -0.5023 0.0215 H 1 noname 0.0396 @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 34 20 32 1 @SUBSTRUCTURE 1 noname 1