@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3713 51 53 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.8038 9.4959 3.4866 Br 1 noname -0.0507 2 C1 -1.3419 7.7870 3.9946 C.2 1 noname -0.0249 3 C2 -1.9089 6.9141 3.0477 C.2 1 noname -0.0323 4 C3 -1.1779 7.3620 5.3267 C.2 1 noname -0.0570 5 C4 -2.3259 5.6192 3.4257 C.2 1 noname -0.0232 6 C5 -1.5750 6.0691 5.7057 C.2 1 noname -0.0547 7 N1 -2.8529 4.7242 2.5508 N.3 1 noname 0.0078 8 C6 -2.1410 5.2013 4.7578 C.2 1 noname -0.0552 9 C7 -3.8040 4.9693 1.6058 C.2 1 noname 0.0600 10 N2 -4.3380 6.2093 1.4599 N.2 1 noname -0.2180 11 C8 -4.2620 3.9244 0.7739 C.2 1 noname 0.0184 12 C9 -5.2910 6.4943 0.5430 C.2 1 noname 0.0598 13 C10 -5.2620 4.2484 -0.1739 C.2 1 noname 0.0104 14 C11 -3.7790 2.6005 0.8449 C.2 1 noname -0.0011 15 N3 -5.7451 5.5104 -0.2649 N.2 1 noname -0.2370 16 C12 -5.7511 3.2404 -1.0208 C.2 1 noname 0.0390 17 C13 -4.3031 1.6285 -0.0239 C.2 1 noname 0.0346 18 N4 -5.2621 1.9796 -0.9168 N.2 1 noname -0.2509 19 N5 -3.8442 0.3626 0.0450 N.3 1 noname -0.1072 20 C14 -4.3412 -0.6872 -0.7688 C.3 1 noname 0.0142 21 C15 -3.5663 -1.9761 -0.4577 C.3 1 noname 0.0114 22 N6 -3.5544 -2.2350 1.0002 N.3 1 noname -0.2974 23 C16 -4.8064 -2.8949 1.4302 C.3 1 noname 0.0216 24 C17 -2.3654 -3.0200 1.4002 C.3 1 noname 0.0216 25 C18 -5.0864 -2.6169 2.9132 C.3 1 noname 0.0559 26 C19 -1.1065 -2.1389 1.4463 C.3 1 noname 0.0559 27 O1 -6.3394 -3.1818 3.2723 O.3 1 noname -0.3949 28 O2 -1.3396 -0.9949 2.2573 O.3 1 noname -0.3949 29 H1 -2.0160 7.2151 2.0778 H 1 noname 0.0651 30 H2 -0.7680 7.9851 6.0237 H 1 noname 0.0634 31 H3 -1.4511 5.7601 6.6698 H 1 noname 0.0623 32 H4 -2.5550 3.8073 2.6418 H 1 noname 0.1357 33 H5 -2.4230 4.2623 5.0418 H 1 noname 0.0639 34 H6 -5.6651 7.4404 0.4650 H 1 noname 0.1062 35 H7 -3.0581 2.3405 1.5190 H 1 noname 0.0664 36 H8 -6.4731 3.4505 -1.7108 H 1 noname 0.0863 37 H9 -3.1553 0.1497 0.6961 H 1 noname 0.1296 38 H10 -5.4032 -0.8361 -0.5737 H 1 noname 0.0445 39 H11 -4.2043 -0.4381 -1.8227 H 1 noname 0.0445 40 H12 -4.0173 -2.8150 -0.9916 H 1 noname 0.0444 41 H13 -2.5514 -1.8430 -0.8317 H 1 noname 0.0444 42 H14 -5.6514 -2.5039 0.8623 H 1 noname 0.0454 43 H15 -4.7465 -3.9719 1.2613 H 1 noname 0.0454 44 H16 -2.5075 -3.4329 2.3993 H 1 noname 0.0454 45 H17 -2.2085 -3.8469 0.7063 H 1 noname 0.0454 46 H18 -4.3085 -3.0549 3.5363 H 1 noname 0.0576 47 H19 -5.1174 -1.5399 3.0793 H 1 noname 0.0576 48 H20 -0.2836 -2.7158 1.8683 H 1 noname 0.0576 49 H21 -0.8306 -1.8178 0.4434 H 1 noname 0.0576 50 H22 -6.5965 -3.0368 4.2073 H 1 noname 0.2100 51 H23 -0.5656 -0.3999 2.3474 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 31 1 12 7 9 1 13 7 32 1 14 8 33 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 34 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 35 1 26 16 18 1 27 16 36 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 37 1 32 20 21 1 33 20 38 1 34 20 39 1 35 21 22 1 36 21 40 1 37 21 41 1 38 22 23 1 39 22 24 1 40 23 25 1 41 23 42 1 42 23 43 1 43 24 26 1 44 24 44 1 45 24 45 1 46 25 27 1 47 25 46 1 48 25 47 1 49 26 28 1 50 26 48 1 51 26 49 1 52 27 50 1 53 28 51 1 @SUBSTRUCTURE 1 noname 1