@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3702 40 42 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.5322 9.6989 3.1073 Br 1 noname -0.0507 2 C1 -1.1012 8.0379 3.7253 C.2 1 noname -0.0249 3 C2 -1.7093 7.1250 2.8423 C.2 1 noname -0.0323 4 C3 -0.9233 7.6880 5.0774 C.2 1 noname -0.0570 5 C4 -2.1544 5.8680 3.3044 C.2 1 noname -0.0232 6 C5 -1.3454 6.4300 5.5395 C.2 1 noname -0.0547 7 N1 -2.7265 4.9390 2.4944 N.3 1 noname 0.0078 8 C6 -1.9534 5.5240 4.6545 C.2 1 noname -0.0552 9 C7 -3.6825 5.1571 1.5485 C.2 1 noname 0.0600 10 N2 -4.1796 6.4031 1.3345 N.2 1 noname -0.2180 11 C8 -4.1846 4.0801 0.7855 C.2 1 noname 0.0184 12 C9 -5.1337 6.6642 0.4115 C.2 1 noname 0.0598 13 C10 -5.1817 4.3801 -0.1734 C.2 1 noname 0.0105 14 C11 -3.7456 2.7481 0.9335 C.2 1 noname -0.0010 15 N3 -5.6257 5.6502 -0.3344 N.2 1 noname -0.2370 16 C12 -5.7078 3.3402 -0.9574 C.2 1 noname 0.0390 17 C13 -4.3067 1.7431 0.1276 C.2 1 noname 0.0347 18 N4 -5.2588 2.0732 -0.7823 N.2 1 noname -0.2508 19 N5 -3.8898 0.4691 0.2706 N.3 1 noname -0.1062 20 C14 -4.3918 -0.6038 -0.5113 C.3 1 noname 0.0298 21 C15 -3.7479 -1.9338 -0.0852 C.3 1 noname 0.0900 22 O1 -4.3149 -2.9798 -0.8632 O.3 1 noname -0.3893 23 C16 -2.2249 -1.9297 -0.2901 C.3 1 noname 0.0704 24 O2 -1.5939 -1.0416 0.6248 O.3 1 noname -0.3935 25 H1 -1.8264 7.3720 1.8583 H 1 noname 0.0651 26 H2 -0.4833 8.3400 5.7284 H 1 noname 0.0634 27 H3 -1.2104 6.1750 6.5175 H 1 noname 0.0623 28 H4 -2.4565 4.0200 2.6385 H 1 noname 0.1357 29 H5 -2.2535 4.6110 5.0006 H 1 noname 0.0639 30 H6 -5.4787 7.6153 0.2815 H 1 noname 0.1062 31 H7 -3.0277 2.5051 1.6186 H 1 noname 0.0664 32 H8 -6.4268 3.5332 -1.6553 H 1 noname 0.0863 33 H9 -3.2048 0.2731 0.9297 H 1 noname 0.1297 34 H10 -5.4729 -0.6797 -0.3742 H 1 noname 0.0460 35 H11 -4.1789 -0.4227 -1.5662 H 1 noname 0.0460 36 H12 -3.9689 -2.1218 0.9668 H 1 noname 0.0638 37 H13 -3.9890 -3.8758 -0.6361 H 1 noname 0.2106 38 H14 -1.8369 -2.9347 -0.1241 H 1 noname 0.0591 39 H15 -1.9929 -1.6236 -1.3111 H 1 noname 0.0591 40 H16 -0.6189 -0.9996 0.5389 H 1 noname 0.2101 @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 19 1 29 17 18 2 30 19 20 1 31 19 33 1 32 20 21 1 33 20 34 1 34 20 35 1 35 21 22 1 36 21 23 1 37 21 36 1 38 22 37 1 39 23 24 1 40 23 38 1 41 23 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1