@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3716 44 47 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.3544 8.6668 6.0967 Br 1 noname -0.0507 2 C1 -2.3584 7.5339 5.0058 C.2 1 noname -0.0249 3 C2 -3.0085 6.6039 4.1728 C.2 1 noname -0.0323 4 C3 -0.9525 7.5999 5.0138 C.2 1 noname -0.0570 5 C4 -2.2615 5.7459 3.3359 C.2 1 noname -0.0232 6 C5 -0.2035 6.7360 4.1978 C.2 1 noname -0.0547 7 N1 -2.8385 4.8160 2.5309 N.3 1 noname 0.0078 8 C6 -0.8555 5.8100 3.3669 C.2 1 noname -0.0552 9 C7 -3.9156 5.0010 1.7170 C.2 1 noname 0.0600 10 N2 -4.5196 6.2160 1.6310 N.2 1 noname -0.2180 11 C8 -4.4126 3.9330 0.9370 C.2 1 noname 0.0184 12 C9 -5.5856 6.4511 0.8331 C.2 1 noname 0.0598 13 C10 -5.5287 4.2081 0.1101 C.2 1 noname 0.0103 14 C11 -3.8616 2.6351 0.9480 C.2 1 noname -0.0012 15 N3 -6.0807 5.4441 0.0791 N.2 1 noname -0.2371 16 C12 -6.0597 3.1761 -0.6818 C.2 1 noname 0.0389 17 C13 -4.4297 1.6381 0.1371 C.2 1 noname 0.0346 18 N4 -5.4987 1.9421 -0.6428 N.2 1 noname -0.2510 19 N5 -3.9077 0.3942 0.1431 N.3 1 noname -0.1078 20 C14 -4.4238 -0.6617 -0.6557 C.3 1 noname 0.0069 21 C15 -3.6288 -1.9577 -0.4157 C.3 1 noname 0.0463 22 C16 -2.2059 -1.8276 -0.7717 C.2 1 noname 0.0000 23 N6 -1.2649 -1.9076 0.2043 N.2 1 noname -0.2604 24 C17 -1.7979 -1.6216 -2.1027 C.2 1 noname -0.0320 25 C18 0.0650 -1.7995 -0.0376 C.2 1 noname -0.0059 26 C19 -0.4279 -1.5055 -2.3856 C.2 1 noname -0.0443 27 C20 0.5169 -1.5945 -1.3505 C.2 1 noname -0.0366 28 H1 -4.0275 6.5439 4.1749 H 1 noname 0.0651 29 H2 -0.4675 8.2700 5.6138 H 1 noname 0.0634 30 H3 0.8163 6.7810 4.2099 H 1 noname 0.0623 31 H4 -2.4136 3.9460 2.5040 H 1 noname 0.1357 32 H5 -0.3026 5.1860 2.7790 H 1 noname 0.0639 33 H6 -6.0107 7.3771 0.7991 H 1 noname 0.1062 34 H7 -3.0577 2.4111 1.5371 H 1 noname 0.0664 35 H8 -6.8637 3.3512 -1.2857 H 1 noname 0.0863 36 H9 -3.1438 0.2112 0.7121 H 1 noname 0.1296 37 H10 -5.4658 -0.8417 -0.3857 H 1 noname 0.0436 38 H11 -4.3768 -0.3877 -1.7117 H 1 noname 0.0436 39 H12 -3.7129 -2.2226 0.6392 H 1 noname 0.0345 40 H13 -4.0719 -2.7606 -1.0057 H 1 noname 0.0345 41 H14 -2.4869 -1.5585 -2.8526 H 1 noname 0.0641 42 H15 0.7329 -1.8675 0.7304 H 1 noname 0.0839 43 H16 -0.1180 -1.3565 -3.3466 H 1 noname 0.0623 44 H17 1.5139 -1.5125 -1.5495 H 1 noname 0.0638 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 30 1 12 7 9 1 13 7 31 1 14 8 32 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 33 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 34 1 26 16 18 1 27 16 35 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 36 1 32 20 21 1 33 20 37 1 34 20 38 1 35 21 22 1 36 21 39 1 37 21 40 1 38 22 23 2 39 22 24 1 40 23 25 1 41 24 26 2 42 24 41 1 43 25 27 2 44 25 42 1 45 26 27 1 46 26 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1