@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446438 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.5433 -9.2449 -4.5710 Cl 1 noname -0.0807 2 C1 12.5742 -9.6128 -3.2759 C.2 1 noname -0.0141 3 C2 12.1091 -9.6388 -1.9389 C.2 1 noname 0.0011 4 C3 13.9231 -9.9038 -3.5579 C.2 1 noname -0.0294 5 N1 10.8111 -9.3297 -1.6669 N.3 1 noname 0.0092 6 C4 13.0231 -9.9287 -0.9009 C.2 1 noname -0.0489 7 C5 14.8160 -10.2067 -2.5179 C.2 1 noname -0.0738 8 C6 9.9781 -10.0037 -0.8328 C.2 1 noname 0.0360 9 C7 14.3670 -10.2166 -1.1888 C.2 1 noname -0.0591 10 N2 10.3710 -11.1156 -0.1478 N.2 1 noname -0.2592 11 C8 8.6561 -9.5377 -0.6878 C.2 1 noname 0.0073 12 C9 9.5590 -11.8136 0.6871 C.2 1 noname 0.0119 13 C10 7.7810 -10.2296 0.1761 C.2 1 noname 0.0351 14 C11 8.2440 -11.3585 0.8452 C.2 1 noname -0.0220 15 N3 6.4750 -10.0235 0.5051 N.3 1 noname -0.1545 16 C12 7.2039 -11.8444 1.6092 C.2 1 noname -0.0003 17 C13 6.1220 -10.9855 1.4122 C.2 1 noname -0.0025 18 C14 5.6590 -9.0545 -0.0327 C.2 1 noname 0.1303 19 C15 4.9279 -11.1394 2.1542 C.2 1 noname 0.0194 20 O1 6.1159 -8.1695 -0.7906 O.2 1 noname -0.2247 21 O2 4.3140 -9.0765 0.1912 O.3 1 noname -0.1780 22 C16 4.3099 -12.3254 2.5312 C.2 1 noname 0.0334 23 C17 4.1469 -10.1544 2.7442 C.2 1 noname -0.0565 24 C18 3.3899 -8.0835 -0.2746 C.3 1 noname 0.0713 25 N4 3.2209 -12.0433 3.2663 N.2 1 noname -0.2926 26 N5 3.1319 -10.7553 3.3852 N.3 1 noname -0.0169 27 C19 3.7099 -6.6925 0.3053 C.3 1 noname -0.0356 28 C20 3.3259 -8.0314 -1.8126 C.3 1 noname -0.0356 29 C21 2.0129 -8.5204 0.2503 C.3 1 noname -0.0356 30 C22 2.0998 -10.1003 4.1033 C.3 1 noname -0.0366 31 H1 14.2661 -9.8937 -4.5198 H 1 noname 0.0638 32 H2 10.4291 -8.5867 -2.1588 H 1 noname 0.1357 33 H3 12.7120 -9.9277 0.0711 H 1 noname 0.0639 34 H4 15.7930 -10.4157 -2.7278 H 1 noname 0.0623 35 H5 15.0170 -10.4296 -0.4308 H 1 noname 0.0623 36 H6 8.3500 -8.7126 -1.2007 H 1 noname 0.0676 37 H7 9.8979 -12.6415 1.1792 H 1 noname 0.0847 38 H8 7.2409 -12.6504 2.2343 H 1 noname 0.0650 39 H9 4.6249 -13.2653 2.2883 H 1 noname 0.0863 40 H10 4.3159 -9.1484 2.7063 H 1 noname 0.0816 41 H11 2.9189 -5.9914 0.0404 H 1 noname 0.0259 42 H12 3.7828 -6.7574 1.3913 H 1 noname 0.0259 43 H13 4.6548 -6.3234 -0.0935 H 1 noname 0.0259 44 H14 2.5048 -7.3864 -2.1265 H 1 noname 0.0259 45 H15 4.2548 -7.6354 -2.2205 H 1 noname 0.0259 46 H16 3.1628 -9.0344 -2.2055 H 1 noname 0.0259 47 H17 1.2468 -7.8144 -0.0725 H 1 noname 0.0259 48 H18 1.7708 -9.5123 -0.1345 H 1 noname 0.0259 49 H19 2.0279 -8.5584 1.3403 H 1 noname 0.0259 50 H20 2.1168 -10.4322 5.1413 H 1 noname 0.0453 51 H21 1.1358 -10.3552 3.6624 H 1 noname 0.0453 52 H22 2.2268 -9.0162 4.0753 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 31 1 8 5 8 1 9 5 32 1 10 6 9 2 11 6 33 1 12 7 9 1 13 7 34 1 14 8 10 2 15 8 11 1 16 9 35 1 17 10 12 1 18 11 13 2 19 11 36 1 20 12 14 2 21 12 37 1 22 13 15 1 23 13 14 1 24 14 16 1 25 15 17 1 26 15 18 1 27 16 17 2 28 16 38 1 29 17 19 1 30 18 20 2 31 18 21 1 32 19 22 1 33 19 23 2 34 21 24 1 35 22 25 2 36 22 39 1 37 23 26 1 38 23 40 1 39 24 27 1 40 24 28 1 41 24 29 1 42 25 26 1 43 26 30 1 44 27 41 1 45 27 42 1 46 27 43 1 47 28 44 1 48 28 45 1 49 28 46 1 50 29 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1