@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3612 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 4.4036 5.8156 3.9626 Br 1 noname -0.0507 2 C1 3.9005 4.9476 2.3946 C.2 1 noname -0.0249 3 C2 2.6055 4.4086 2.2697 C.2 1 noname -0.0323 4 C3 4.8125 4.8266 1.3286 C.2 1 noname -0.0569 5 C4 2.2234 3.7497 1.0857 C.2 1 noname -0.0232 6 C5 4.4314 4.1737 0.1447 C.2 1 noname -0.0547 7 N1 0.9743 3.2477 0.9628 N.3 1 noname 0.0084 8 C6 3.1384 3.6377 0.0218 C.2 1 noname -0.0551 9 C7 0.6293 1.9738 1.2879 C.2 1 noname 0.0588 10 N2 1.5562 1.1078 1.7759 N.2 1 noname -0.2156 11 C8 -0.6987 1.5278 1.1219 C.2 1 noname 0.0021 12 C9 1.2602 -0.1680 2.1110 C.2 1 noname 0.0681 13 C10 -0.9808 0.1879 1.4760 C.2 1 noname 0.0523 14 C11 -1.7528 2.3229 0.6290 C.2 1 noname -0.0117 15 N3 -0.0058 -0.6160 1.9561 N.2 1 noname -0.2082 16 N4 -2.2388 -0.2969 1.3320 N.2 1 noname -0.2231 17 C12 -3.0438 1.7859 0.4960 C.2 1 noname -0.0241 18 C13 -3.2699 0.4480 0.8581 C.2 1 noname 0.0370 19 N5 -4.5069 -0.0778 0.7291 N.3 1 noname -0.1093 20 C14 -4.8090 -1.4218 1.0652 C.3 1 noname -0.0101 21 H1 1.9364 4.4917 3.0367 H 1 noname 0.0651 22 H2 5.7554 5.2117 1.4077 H 1 noname 0.0634 23 H3 5.0934 4.0887 -0.6262 H 1 noname 0.0623 24 H4 0.2843 3.8358 0.6219 H 1 noname 0.1357 25 H5 2.8653 3.1657 -0.8411 H 1 noname 0.0639 26 H6 1.9841 -0.7870 2.4751 H 1 noname 0.1062 27 H7 -1.5898 3.2949 0.3630 H 1 noname 0.0632 28 H8 -3.8049 2.3640 0.1381 H 1 noname 0.0656 29 H9 -5.2190 0.4851 0.3892 H 1 noname 0.1292 30 H10 -5.8670 -1.6077 0.8783 H 1 noname 0.0396 31 H11 -4.2140 -2.1037 0.4553 H 1 noname 0.0396 32 H12 -4.5970 -1.6018 2.1213 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 17 18 2 28 17 28 1 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