@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3638 43 46 1 SMALL USER_CHARGES @ATOM 1 Br1 0.0885 3.2808 -5.9465 Br 1 noname -0.0507 2 C1 1.0245 3.1339 -4.3444 C.2 1 noname -0.0249 3 C2 0.3275 3.0129 -3.1274 C.2 1 noname -0.0324 4 C3 2.4324 3.1469 -4.3434 C.2 1 noname -0.0570 5 C4 1.0234 2.8949 -1.9084 C.2 1 noname -0.0232 6 C5 3.1344 3.0460 -3.1314 C.2 1 noname -0.0547 7 N1 0.2834 2.8110 -0.7713 N.3 1 noname 0.0062 8 C6 2.4343 2.9270 -1.9193 C.2 1 noname -0.0552 9 C7 0.5343 2.0371 0.3226 C.2 1 noname 0.0483 10 N2 1.6172 1.2181 0.3666 N.2 1 noname -0.2298 11 C8 -0.3466 2.0661 1.4257 C.2 1 noname -0.0022 12 C9 1.9012 0.4321 1.4297 C.2 1 noname 0.0521 13 C10 -0.0257 1.2302 2.5347 C.2 1 noname 0.0559 14 C11 -1.5097 2.8731 1.4697 C.2 1 noname 0.0014 15 N3 1.0782 0.4482 2.5017 N.2 1 noname -0.2400 16 C12 -0.8487 1.2032 3.6797 C.2 1 noname 0.0078 17 C13 -2.3178 2.8262 2.6168 C.2 1 noname -0.0208 18 C14 -1.9927 2.0133 3.6988 C.2 1 noname -0.0654 19 C15 -3.4958 3.4922 2.9388 C.2 1 noname -0.0255 20 N4 -2.9268 2.1694 4.6488 N.3 1 noname -0.0721 21 C16 -3.8439 3.0543 4.2159 C.2 1 noname -0.1016 22 C17 -4.2289 4.4553 2.1029 C.3 1 noname 0.0247 23 N5 -3.3820 5.6063 1.7159 N.3 1 noname -0.3050 24 C18 -4.0520 6.3783 0.6530 C.3 1 noname -0.0133 25 C19 -3.1180 6.4953 2.8640 C.3 1 noname -0.0133 26 H1 -0.6945 3.0070 -3.1244 H 1 noname 0.0651 27 H2 2.9514 3.2330 -5.2183 H 1 noname 0.0634 28 H3 4.1553 3.0630 -3.1303 H 1 noname 0.0623 29 H4 -0.5356 3.3281 -0.7563 H 1 noname 0.1357 30 H5 2.9573 2.8711 -1.0453 H 1 noname 0.0639 31 H6 2.7271 -0.1657 1.4227 H 1 noname 0.1062 32 H7 -1.7648 3.4812 0.6907 H 1 noname 0.0637 33 H8 -0.6197 0.6063 4.4758 H 1 noname 0.0665 34 H9 -2.9398 1.7184 5.5069 H 1 noname 0.1522 35 H10 -4.6659 3.3563 4.7409 H 1 noname 0.0792 36 H11 -4.5539 3.9293 1.2030 H 1 noname 0.0481 37 H12 -5.1179 4.8103 2.6299 H 1 noname 0.0481 38 H13 -3.4220 7.2154 0.3520 H 1 noname 0.0394 39 H14 -4.2191 5.7404 -0.2158 H 1 noname 0.0394 40 H15 -5.0110 6.7604 1.0071 H 1 noname 0.0394 41 H16 -2.5120 7.3424 2.5420 H 1 noname 0.0394 42 H17 -4.0561 6.8664 3.2820 H 1 noname 0.0394 43 H18 -2.5711 5.9564 3.6380 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 28 1 12 7 9 1 13 7 29 1 14 8 30 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 31 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 32 1 26 16 18 1 27 16 33 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 22 1 33 20 21 1 34 20 34 1 35 21 35 1 36 22 23 1 37 22 36 1 38 22 37 1 39 23 24 1 40 23 25 1 41 24 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1