@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3294 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 2.8259 5.9231 5.5688 Br 1 noname -0.0507 2 C1 2.8108 5.4081 3.7797 C.2 1 noname -0.0249 3 C2 1.6957 4.7331 3.2477 C.2 1 noname -0.0324 4 C3 3.9148 5.6941 2.9527 C.2 1 noname -0.0571 5 C4 1.6836 4.3401 1.8947 C.2 1 noname -0.0232 6 C5 3.9008 5.3081 1.6017 C.2 1 noname -0.0547 7 N1 0.6035 3.7081 1.3827 N.3 1 noname 0.0029 8 C6 2.7866 4.6342 1.0727 C.2 1 noname -0.0553 9 C7 0.4304 2.3591 1.3908 C.2 1 noname 0.0248 10 N2 1.3814 1.5481 1.9259 N.2 1 noname -0.2379 11 C8 -0.7366 1.7821 0.8448 C.2 1 noname -0.0064 12 C9 1.2573 0.2021 1.9579 C.2 1 noname 0.0276 13 C10 -0.8417 0.3691 0.8919 C.2 1 noname 0.0275 14 C11 -1.7838 2.5342 0.2668 C.2 1 noname -0.0165 15 N3 0.1482 -0.3728 1.4410 N.2 1 noname -0.2488 16 C12 -1.9788 -0.2718 0.3689 C.2 1 noname -0.0064 17 C13 -2.9179 1.8872 -0.2551 C.2 1 noname -0.0207 18 C14 -3.0149 0.4852 -0.2040 C.2 1 noname -0.0312 19 N4 -3.9100 2.6083 -0.8010 N.3 1 noname -0.1548 20 H1 0.8906 4.5221 3.8398 H 1 noname 0.0651 21 H2 4.7288 6.1832 3.3258 H 1 noname 0.0634 22 H3 4.7008 5.5182 1.0037 H 1 noname 0.0623 23 H4 -0.0915 4.2552 0.9877 H 1 noname 0.1357 24 H5 2.7826 4.3573 0.0897 H 1 noname 0.0639 25 H6 1.9933 -0.3728 2.3680 H 1 noname 0.1062 26 H7 -1.7259 3.5523 0.2249 H 1 noname 0.0647 27 H8 -2.0539 -1.2898 0.4040 H 1 noname 0.0646 28 H9 -3.8371 0.0123 -0.5809 H 1 noname 0.0639 29 H10 -4.6901 2.1633 -1.1670 H 1 noname 0.1242 30 H11 -3.8480 3.5765 -0.8320 H 1 noname 0.1242 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 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 25 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 26 1 26 16 18 1 27 16 27 1 28 17 19 1 29 17 18 2 30 18 28 1 31 19 29 1 32 19 30 1 @SUBSTRUCTURE 1 noname 1