@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3786 31 34 1 SMALL USER_CHARGES @ATOM 1 Br1 5.9059 6.0826 2.8177 Br 1 noname -0.0507 2 C1 4.5859 6.3096 1.5248 C.2 1 noname -0.0248 3 C2 3.4549 5.4717 1.5148 C.2 1 noname -0.0317 4 C3 4.7119 7.3236 0.5579 C.2 1 noname -0.0564 5 C4 2.4499 5.6338 0.5359 C.2 1 noname -0.0231 6 C5 3.7079 7.5017 -0.4090 C.2 1 noname -0.0546 7 N1 1.3280 4.8708 0.4940 N.3 1 noname 0.0179 8 C6 2.5799 6.6638 -0.4149 C.2 1 noname -0.0546 9 C7 1.2669 3.5250 0.6480 C.2 1 noname 0.0976 10 N2 2.3618 2.7420 0.8610 N.2 1 noname -0.2068 11 C8 0.0199 2.8890 0.5720 C.2 1 noname 0.0670 12 C9 2.2878 1.3912 1.0050 C.2 1 noname 0.0647 13 O1 -1.2199 3.4010 0.3701 O.3 1 noname -0.3432 14 C10 -0.0260 1.5061 0.7221 C.2 1 noname 0.0861 15 N3 1.0848 0.7662 0.9351 N.2 1 noname -0.2193 16 C11 -2.0649 2.3391 0.3911 C.2 1 noname 0.0530 17 C12 -1.3590 1.1522 0.6061 C.2 1 noname 0.0439 18 C13 -3.4589 2.3181 0.2312 C.2 1 noname -0.0018 19 C14 -2.0080 -0.0906 0.6712 C.2 1 noname -0.0196 20 C15 -4.1289 1.0792 0.2932 C.2 1 noname -0.0430 21 C16 -3.4080 -0.1155 0.5112 C.2 1 noname -0.0497 22 H1 3.3549 4.7428 2.2228 H 1 noname 0.0651 23 H2 5.5268 7.9386 0.5529 H 1 noname 0.0634 24 H3 3.7978 8.2407 -1.1069 H 1 noname 0.0623 25 H4 0.4960 5.3259 0.2890 H 1 noname 0.1358 26 H5 1.8549 6.8038 -1.1198 H 1 noname 0.0639 27 H6 3.1367 0.8482 1.1631 H 1 noname 0.1062 28 H7 -3.9770 3.1831 0.0742 H 1 noname 0.0650 29 H8 -1.4831 -0.9515 0.8292 H 1 noname 0.0630 30 H9 -5.1419 1.0453 0.1803 H 1 noname 0.0623 31 H10 -3.9060 -1.0054 0.5532 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 23 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 26 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 27 1 22 13 16 1 23 14 17 1 24 14 15 1 25 16 18 1 26 16 17 2 27 17 19 1 28 18 20 2 29 18 28 1 30 19 21 2 31 19 29 1 32 20 21 1 33 20 30 1 34 21 31 1 @SUBSTRUCTURE 1 noname 1