@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3553 30 32 1 SMALL USER_CHARGES @ATOM 1 Br1 5.4700 4.4097 3.2619 Br 1 noname -0.0507 2 C1 4.2441 4.7627 1.9060 C.2 1 noname -0.0249 3 C2 3.0461 4.0278 1.8280 C.2 1 noname -0.0323 4 C3 4.5110 5.7657 0.9561 C.2 1 noname -0.0570 5 C4 2.1161 4.2798 0.7951 C.2 1 noname -0.0232 6 C5 3.5810 6.0348 -0.0617 C.2 1 noname -0.0547 7 N1 0.9361 3.6159 0.6842 N.3 1 noname 0.0085 8 C6 2.3870 5.2988 -0.1367 C.2 1 noname -0.0551 9 C7 0.7430 2.2720 0.8062 C.2 1 noname 0.0671 10 N2 1.7880 1.4411 1.0562 N.2 1 noname -0.2285 11 C8 -0.5489 1.7201 0.6572 C.2 1 noname -0.0027 12 C9 1.6449 0.1022 1.1762 C.2 1 noname 0.0711 13 C10 -0.6719 0.3192 0.7883 C.2 1 noname 0.0796 14 C11 -1.7039 2.4831 0.3893 C.2 1 noname 0.0636 15 N3 0.4159 -0.4436 1.0423 N.2 1 noname -0.2382 16 C12 -1.9279 -0.2906 0.6533 C.2 1 noname 0.0453 17 C13 -2.9838 1.8921 0.2443 C.2 1 noname 0.0683 18 C14 -3.0779 0.4773 0.3824 C.2 1 noname 0.0854 19 N4 -4.0508 2.7251 -0.0195 N.2 1 noname -0.0062 20 Cl1 -4.5229 -0.4035 0.2435 Cl 1 noname -0.0580 21 O1 -5.1798 2.3442 -0.1654 O.2 1 noname -0.1429 22 O2 -3.9168 3.9201 -0.1254 O.3 1 noname -0.1429 23 H1 2.8440 3.3089 2.5240 H 1 noname 0.0651 24 H2 5.3759 6.3068 1.0011 H 1 noname 0.0634 25 H3 3.7730 6.7668 -0.7466 H 1 noname 0.0623 26 H4 0.1621 4.1509 0.4502 H 1 noname 0.1357 27 H5 1.7170 5.5039 -0.8796 H 1 noname 0.0639 28 H6 2.4549 -0.4887 1.3663 H 1 noname 0.1062 29 H7 -1.6159 3.4961 0.2943 H 1 noname 0.0655 30 H8 -1.9929 -1.3055 0.7534 H 1 noname 0.0662 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 24 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 25 1 12 7 9 1 13 7 26 1 14 8 27 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 28 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 29 1 26 16 18 1 27 16 30 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 22 1 @SUBSTRUCTURE 1 noname 1