@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3337 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 2.8265 10.2727 0.7944 Br 1 noname -0.0508 2 C1 3.0425 8.4237 0.8014 C.2 1 noname -0.0229 3 C2 3.6005 7.7807 1.9215 C.2 1 noname -0.0331 4 C3 2.6494 7.6617 -0.3144 C.2 1 noname -0.0331 5 C4 3.7634 6.3848 1.9245 C.2 1 noname -0.0448 6 C5 2.8143 6.2668 -0.3094 C.2 1 noname -0.0448 7 C6 3.3703 5.6158 0.8106 C.2 1 noname -0.0459 8 C7 3.5413 4.1518 0.8036 C.3 1 noname 0.0265 9 N1 2.2752 3.5099 0.7197 N.3 1 noname -0.0981 10 C8 2.1311 2.1649 0.6737 C.2 1 noname 0.0552 11 N2 3.2331 1.3740 0.7098 N.2 1 noname -0.2264 12 C9 0.8571 1.5700 0.5878 C.2 1 noname -0.0044 13 C10 3.1570 0.0240 0.6668 C.2 1 noname 0.0578 14 C11 0.8010 0.1571 0.5438 C.2 1 noname 0.0234 15 C12 -0.3529 2.2891 0.5429 C.2 1 noname 0.0246 16 N3 1.9440 -0.5689 0.5849 N.2 1 noname -0.2432 17 C13 -0.4359 -0.5018 0.4579 C.2 1 noname 0.0083 18 N4 -1.5300 1.6192 0.4599 N.2 1 noname -0.2578 19 C14 -1.6090 0.2672 0.4169 C.2 1 noname 0.0377 20 N5 -2.8110 -0.3176 0.3360 N.3 1 noname -0.1172 21 H1 3.8914 8.3208 2.7385 H 1 noname 0.0634 22 H2 2.2433 8.1148 -1.1354 H 1 noname 0.0634 23 H3 4.1694 5.9288 2.7426 H 1 noname 0.0626 24 H4 2.5273 5.7228 -1.1233 H 1 noname 0.0626 25 H5 4.1542 3.8699 -0.0553 H 1 noname 0.0482 26 H6 4.0472 3.8199 1.7137 H 1 noname 0.0482 27 H7 1.4801 4.0640 0.6937 H 1 noname 0.1300 28 H8 4.0060 -0.5409 0.6969 H 1 noname 0.1062 29 H9 -0.3589 3.3092 0.5729 H 1 noname 0.0848 30 H10 -0.4800 -1.5217 0.4259 H 1 noname 0.0679 31 H11 -2.8831 -1.2836 0.3051 H 1 noname 0.1257 32 H12 -3.6111 0.2303 0.3081 H 1 noname 0.1257 @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 2 9 5 23 1 10 6 7 1 11 6 24 1 12 7 8 1 13 8 9 1 14 8 25 1 15 8 26 1 16 9 10 1 17 9 27 1 18 10 11 2 19 10 12 1 20 11 13 1 21 12 14 1 22 12 15 2 23 13 16 2 24 13 28 1 25 14 17 2 26 14 16 1 27 15 18 1 28 15 29 1 29 17 19 1 30 17 30 1 31 18 19 2 32 19 20 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1