@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3295 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 0.1767 9.5752 2.2993 Br 1 noname -0.0507 2 C1 -0.6613 8.2272 3.2714 C.2 1 noname -0.0249 3 C2 -1.3703 7.2102 2.6034 C.2 1 noname -0.0324 4 C3 -0.5853 8.2172 4.6765 C.2 1 noname -0.0571 5 C4 -2.0164 6.1883 3.3335 C.2 1 noname -0.0232 6 C5 -1.2124 7.1943 5.4075 C.2 1 noname -0.0547 7 N1 -2.6884 5.1723 2.7355 N.3 1 noname 0.0049 8 C6 -1.9194 6.1813 4.7376 C.2 1 noname -0.0552 9 C7 -3.5995 5.2843 1.7286 C.2 1 noname 0.0397 10 N2 -3.9345 6.5014 1.2276 N.2 1 noname -0.2343 11 C8 -4.2225 4.1323 1.2006 C.2 1 noname -0.0046 12 C9 -4.8406 6.6614 0.2366 C.2 1 noname 0.0426 13 C10 -5.1685 4.3264 0.1636 C.2 1 noname 0.0450 14 C11 -3.9525 2.8204 1.6476 C.2 1 noname 0.0145 15 N3 -5.4476 5.5725 -0.2843 N.2 1 noname -0.2450 16 C12 -5.8266 3.2224 -0.4073 C.2 1 noname 0.0045 17 C13 -4.6086 1.7134 1.0797 C.2 1 noname 0.0120 18 C14 -5.5476 1.9244 0.0487 C.2 1 noname 0.0009 19 O1 -4.2876 0.4814 1.5737 O.3 1 noname -0.2767 20 C15 -4.8877 -0.7224 1.0878 C.3 1 noname 0.0423 21 H1 -1.4164 7.2073 1.5835 H 1 noname 0.0651 22 H2 -0.0744 8.9483 5.1745 H 1 noname 0.0634 23 H3 -1.1525 7.1853 6.4266 H 1 noname 0.0623 24 H4 -2.5365 4.2843 3.0926 H 1 noname 0.1357 25 H5 -2.3685 5.4413 5.2776 H 1 noname 0.0639 26 H6 -5.0636 7.5935 -0.1122 H 1 noname 0.1062 27 H7 -3.2736 2.6594 2.3927 H 1 noname 0.0658 28 H8 -6.5086 3.3624 -1.1532 H 1 noname 0.0646 29 H9 -6.0327 1.1335 -0.3752 H 1 noname 0.0650 30 H10 -4.4757 -1.5684 1.6378 H 1 noname 0.0535 31 H11 -5.9677 -0.6954 1.2398 H 1 noname 0.0535 32 H12 -4.6687 -0.8524 0.0268 H 1 noname 0.0535 @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 19 1 29 17 18 2 30 18 29 1 31 19 20 1 32 20 30 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1