@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3573 45 48 1 SMALL USER_CHARGES @ATOM 1 Br1 3.4560 3.2786 -5.5869 Br 1 noname -0.0507 2 C1 3.3959 2.6866 -3.8229 C.2 1 noname -0.0249 3 C2 2.1599 2.3777 -3.2229 C.2 1 noname -0.0323 4 C3 4.5848 2.5477 -3.0829 C.2 1 noname -0.0570 5 C4 2.1049 1.9188 -1.8889 C.2 1 noname -0.0232 6 C5 4.5347 2.1088 -1.7500 C.2 1 noname -0.0547 7 N1 0.9409 1.6319 -1.2499 N.3 1 noname 0.0066 8 C6 3.2998 1.8008 -1.1550 C.2 1 noname -0.0552 9 C7 -0.1140 0.9300 -1.7498 C.2 1 noname 0.0508 10 N2 -0.0771 0.4180 -3.0077 N.2 1 noname -0.2274 11 C8 -1.2600 0.7070 -0.9538 C.2 1 noname 0.0009 12 C9 -1.0960 -0.2938 -3.5396 C.2 1 noname 0.0542 13 C10 -2.3189 -0.0457 -1.5367 C.2 1 noname 0.0591 14 C11 -1.3920 1.1951 0.3680 C.2 1 noname 0.0070 15 N3 -2.2040 -0.5167 -2.7996 N.2 1 noname -0.2374 16 C12 -3.4979 -0.3106 -0.8107 C.2 1 noname 0.0401 17 C13 -2.5720 0.9152 1.0760 C.2 1 noname -0.0458 18 C14 -3.6029 0.1833 0.4972 C.2 1 noname 0.0293 19 N4 -2.9640 1.2432 2.3170 N.3 1 noname -0.0327 20 N5 -4.6089 0.0753 1.3742 N.2 1 noname -0.2277 21 C15 -4.2010 0.7333 2.4770 C.2 1 noname -0.0408 22 C16 -2.2341 1.9972 3.2820 C.3 1 noname -0.0442 23 C17 -1.0423 1.1903 3.8270 C.3 1 noname 0.0138 24 N6 -0.3624 1.9033 4.9290 N.3 1 noname -0.3077 25 C18 0.5814 0.9885 5.5980 C.3 1 noname -0.0136 26 C19 0.3784 3.0783 4.4301 C.3 1 noname -0.0136 27 H1 1.2949 2.4907 -3.7539 H 1 noname 0.0651 28 H2 5.4877 2.7678 -3.5058 H 1 noname 0.0634 29 H3 5.3966 2.0148 -1.2119 H 1 noname 0.0623 30 H4 0.8768 1.9179 -0.3269 H 1 noname 0.1357 31 H5 3.2747 1.4849 -0.1850 H 1 noname 0.0639 32 H6 -1.0281 -0.6587 -4.4905 H 1 noname 0.1062 33 H7 -0.6521 1.7421 0.8100 H 1 noname 0.0651 34 H8 -4.2599 -0.8465 -1.2256 H 1 noname 0.0668 35 H9 -4.7601 0.8274 3.3270 H 1 noname 0.1015 36 H10 -1.8842 2.9202 2.8201 H 1 noname 0.0486 37 H11 -2.8811 2.2562 4.1230 H 1 noname 0.0486 38 H12 -1.4303 0.2415 4.2030 H 1 noname 0.0446 39 H13 -0.3334 0.9794 3.0251 H 1 noname 0.0446 40 H14 1.0703 1.5045 6.4260 H 1 noname 0.0394 41 H15 0.0414 0.1296 5.9980 H 1 noname 0.0394 42 H16 1.3393 0.6406 4.8951 H 1 noname 0.0394 43 H17 0.9283 3.5423 5.2511 H 1 noname 0.0394 44 H18 1.0843 2.7834 3.6512 H 1 noname 0.0394 45 H19 -0.3145 3.8153 4.0272 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 29 1 12 7 9 1 13 7 30 1 14 8 31 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 32 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 33 1 26 16 18 1 27 16 34 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 1 32 19 22 1 33 20 21 2 34 21 35 1 35 22 23 1 36 22 36 1 37 22 37 1 38 23 24 1 39 23 38 1 40 23 39 1 41 24 25 1 42 24 26 1 43 25 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1