@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3672 38 40 1 SMALL USER_CHARGES @ATOM 1 Br1 1.8399 6.7581 7.1980 Br 1 noname -0.0507 2 C1 1.5919 7.0261 5.3721 C.2 1 noname -0.0249 3 C2 0.9008 6.0702 4.6042 C.2 1 noname -0.0323 4 C3 2.0948 8.1861 4.7552 C.2 1 noname -0.0569 5 C4 0.6998 6.2682 3.2243 C.2 1 noname -0.0232 6 C5 1.9127 8.3842 3.3763 C.2 1 noname -0.0547 7 N1 0.0457 5.2983 2.5323 N.3 1 noname 0.0083 8 C6 1.2237 7.4273 2.6133 C.2 1 noname -0.0551 9 C7 -0.9182 5.4844 1.5874 C.2 1 noname 0.0587 10 N2 -1.3372 6.7324 1.2515 N.2 1 noname -0.2176 11 C8 -1.5122 4.3755 0.9484 C.2 1 noname 0.0050 12 C9 -2.2953 6.9594 0.3256 C.2 1 noname 0.0594 13 C10 -2.5123 4.6335 -0.0174 C.2 1 noname 0.0260 14 C11 -1.1753 3.0346 1.2065 C.2 1 noname 0.0267 15 N3 -2.8723 5.9075 -0.2992 N.2 1 noname -0.2356 16 C12 -3.1423 3.5747 -0.6923 C.2 1 noname 0.0126 17 N4 -1.8083 2.0437 0.5326 N.2 1 noname -0.2535 18 C13 -2.7733 2.2448 -0.4033 C.2 1 noname 0.0408 19 N5 -3.3443 1.1569 -1.0202 N.3 1 noname -0.0925 20 C14 -2.9254 -0.1729 -0.6772 C.3 1 noname 0.0903 21 C15 -4.3704 1.3119 -2.0061 C.3 1 noname -0.0064 22 C16 -1.6075 -0.4648 -1.1781 C.2 1 noname 0.1424 23 O1 -0.7066 -0.7848 -0.4201 O.2 1 noname -0.2505 24 O2 -1.3656 -0.4228 -2.4740 O.3 1 noname -0.2147 25 H1 0.5368 5.2253 5.0482 H 1 noname 0.0651 26 H2 2.5977 8.8891 5.3002 H 1 noname 0.0634 27 H3 2.2837 9.2232 2.9284 H 1 noname 0.0623 28 H4 0.2577 4.3834 2.7694 H 1 noname 0.1357 29 H5 1.1086 7.5763 1.6104 H 1 noname 0.0639 30 H6 -2.5803 7.9124 0.1006 H 1 noname 0.1062 31 H7 -0.4594 2.7936 1.8925 H 1 noname 0.0848 32 H8 -3.8613 3.7777 -1.3863 H 1 noname 0.0679 33 H9 -2.9465 -0.2978 0.4078 H 1 noname 0.0543 34 H10 -3.6044 -0.9118 -1.1021 H 1 noname 0.0543 35 H11 -4.6994 0.3480 -2.3960 H 1 noname 0.0398 36 H12 -5.2344 1.8149 -1.5680 H 1 noname 0.0398 37 H13 -3.9944 1.9029 -2.8420 H 1 noname 0.0398 38 H14 -0.4396 -0.6397 -2.7049 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 27 1 12 7 9 1 13 7 28 1 14 8 29 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 30 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 31 1 26 16 18 1 27 16 32 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 21 1 32 20 22 1 33 20 33 1 34 20 34 1 35 21 35 1 36 21 36 1 37 21 37 1 38 22 23 2 39 22 24 1 40 24 38 1 @SUBSTRUCTURE 1 noname 1