@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3784 30 33 1 SMALL USER_CHARGES @ATOM 1 Br1 4.4003 -2.7823 1.7046 Br 1 noname -0.0507 2 C1 3.4233 -1.9953 0.3298 C.2 1 noname -0.0248 3 C2 2.5933 -0.8883 0.5958 C.2 1 noname -0.0320 4 C3 3.5072 -2.5062 -0.9780 C.2 1 noname -0.0567 5 C4 1.8553 -0.2803 -0.4419 C.2 1 noname -0.0232 6 C5 2.7612 -1.9162 -2.0119 C.2 1 noname -0.0547 7 N1 1.0233 0.7726 -0.2369 N.3 1 noname 0.0129 8 C6 1.9352 -0.8122 -1.7428 C.2 1 noname -0.0549 9 C7 1.2942 1.8765 0.5040 C.2 1 noname 0.0802 10 N2 2.4791 2.0676 1.1470 N.2 1 noname -0.2116 11 C8 0.3162 2.8765 0.6060 C.2 1 noname 0.0290 12 C9 2.7430 3.1786 1.8800 C.2 1 noname 0.0684 13 S1 -1.2566 2.8626 -0.1238 S.3 1 noname -0.1820 14 C10 0.6101 4.0085 1.3651 C.2 1 noname 0.0809 15 N3 1.8030 4.1506 1.9880 N.2 1 noname -0.2223 16 C11 -1.5247 4.4115 0.6081 C.2 1 noname 0.0833 17 C12 -0.4558 4.8965 1.3671 C.2 1 noname 0.0748 18 N4 -2.6607 5.1425 0.4892 N.2 1 noname -0.2134 19 C13 -0.5608 6.1415 2.0071 C.2 1 noname -0.0032 20 C14 -2.7997 6.3535 1.0932 C.2 1 noname 0.0087 21 C15 -1.7498 6.8805 1.8682 C.2 1 noname -0.0162 22 H1 2.5202 -0.5243 1.5468 H 1 noname 0.0651 23 H2 4.1041 -3.3072 -1.1849 H 1 noname 0.0634 24 H3 2.8182 -2.2912 -2.9598 H 1 noname 0.0623 25 H4 0.1723 0.7556 -0.7018 H 1 noname 0.1357 26 H5 1.3962 -0.3922 -2.5007 H 1 noname 0.0639 27 H6 3.6439 3.2826 2.3460 H 1 noname 0.1062 28 H7 0.2120 6.5085 2.5652 H 1 noname 0.0631 29 H8 -3.6667 6.8795 0.9833 H 1 noname 0.0839 30 H9 -1.8498 7.7875 2.3232 H 1 noname 0.0639 @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 1 23 14 17 1 24 14 15 1 25 16 18 1 26 16 17 2 27 17 19 1 28 18 20 2 29 19 21 2 30 19 28 1 31 20 21 1 32 20 29 1 33 21 30 1 @SUBSTRUCTURE 1 noname 1