@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3335 32 34 1 SMALL USER_CHARGES @ATOM 1 Br1 2.2975 5.5733 -1.8553 Br 1 noname -0.0504 2 C1 2.8384 6.3473 -0.2443 C.2 1 noname -0.0148 3 C2 3.3764 5.5894 0.8276 C.2 1 noname -0.0224 4 C3 2.7044 7.7443 -0.1173 C.2 1 noname -0.0330 5 C4 3.7743 6.2584 2.0047 C.2 1 noname -0.0447 6 C5 3.5423 4.1195 0.7617 C.3 1 noname 0.0276 7 C6 3.1013 8.3944 1.0627 C.2 1 noname -0.0530 8 C7 3.6383 7.6505 2.1237 C.2 1 noname -0.0567 9 N1 2.2743 3.4815 0.6977 N.3 1 noname -0.0980 10 C8 2.1252 2.1386 0.6268 C.2 1 noname 0.0553 11 N2 3.2241 1.3427 0.6368 N.2 1 noname -0.2264 12 C9 0.8472 1.5506 0.5408 C.2 1 noname -0.0044 13 C10 3.1400 -0.0062 0.5689 C.2 1 noname 0.0578 14 C11 0.7841 0.1387 0.4699 C.2 1 noname 0.0234 15 C12 -0.3598 2.2757 0.5179 C.2 1 noname 0.0246 16 N3 1.9240 -0.5921 0.4859 N.2 1 noname -0.2432 17 C13 -0.4568 -0.5121 0.3799 C.2 1 noname 0.0083 18 N4 -1.5408 1.6137 0.4299 N.2 1 noname -0.2578 19 C14 -1.6268 0.2628 0.3610 C.2 1 noname 0.0377 20 N5 -2.8309 -0.3150 0.2740 N.3 1 noname -0.1172 21 H1 2.3174 8.3014 -0.8812 H 1 noname 0.0634 22 H2 4.1642 5.7295 2.7857 H 1 noname 0.0626 23 H3 4.1352 3.8626 -0.1182 H 1 noname 0.0483 24 H4 4.0713 3.7515 1.6447 H 1 noname 0.0483 25 H5 3.0023 9.4065 1.1467 H 1 noname 0.0623 26 H6 3.9282 8.1215 2.9817 H 1 noname 0.0622 27 H7 1.4802 4.0376 0.6928 H 1 noname 0.1300 28 H8 3.9870 -0.5751 0.5789 H 1 noname 0.1062 29 H9 -0.3608 3.2947 0.5649 H 1 noname 0.0848 30 H10 -0.5048 -1.5311 0.3280 H 1 noname 0.0679 31 H11 -2.9069 -1.2800 0.2221 H 1 noname 0.1257 32 H12 -3.6289 0.2359 0.2621 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 21 1 8 5 8 2 9 5 22 1 10 6 9 1 11 6 23 1 12 6 24 1 13 7 8 1 14 7 25 1 15 8 26 1 16 9 10 1 17 9 27 1 18 10 11 2 19 10 12 1 20 11 13 1 21 12 14 1 22 12 15 2 23 13 16 2 24 13 28 1 25 14 17 2 26 14 16 1 27 15 18 1 28 15 29 1 29 17 19 1 30 17 30 1 31 18 19 2 32 19 20 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1