@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443147 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 34.0548 -9.2567 5.8998 O.2 1 noname -0.2593 2 C1 34.7637 -8.4346 5.2718 C.2 1 noname 0.1185 3 N1 35.8567 -8.8226 4.5719 N.3 1 noname -0.1265 4 C2 34.4007 -7.0846 5.2878 C.2 1 noname 0.0167 5 C3 36.2726 -10.1075 4.5139 C.2 1 noname -0.0123 6 N2 35.0436 -6.0866 4.6509 N.2 1 noname -0.1876 7 N3 33.3387 -6.5936 5.9429 N.3 1 noname 0.0350 8 C4 35.8136 -10.9894 3.5070 C.2 1 noname -0.0146 9 C5 37.1585 -10.5694 5.5069 C.2 1 noname -0.0293 10 C6 34.3626 -4.9596 4.9160 C.2 1 noname 0.0621 11 C7 33.2807 -5.2756 5.7290 C.2 1 noname 0.0075 12 C8 34.9376 -10.5903 2.5111 C.2 1 noname -0.0416 13 C9 36.2465 -12.3293 3.5260 C.2 1 noname -0.0322 14 C10 37.5755 -11.9093 5.5150 C.2 1 noname -0.0439 15 C11 32.3817 -4.4675 6.1900 C.1 1 noname 0.0796 16 C12 35.3735 -9.7953 1.5211 C.2 1 noname -0.0645 17 C13 33.5656 -11.0723 2.5721 C.3 1 noname -0.0270 18 C14 37.1164 -12.8022 4.5281 C.2 1 noname -0.0395 19 N4 31.5806 -3.7535 6.6010 N.1 1 noname -0.1742 20 C15 34.5485 -9.3483 0.4252 C.3 1 noname -0.0293 21 C16 32.7475 -10.8233 1.2922 C.3 1 noname -0.0437 22 C17 37.5324 -14.2191 4.5381 C.3 1 noname 0.0763 23 C18 33.0335 -9.4292 0.7092 C.3 1 noname -0.0316 24 O2 38.1243 -14.5581 3.2892 O.3 1 noname -0.3886 25 C19 36.3344 -15.1470 4.7972 C.3 1 noname -0.0347 26 C20 32.5965 -8.3192 1.6852 C.3 1 noname -0.0596 27 C21 32.2525 -9.2482 -0.6046 C.3 1 noname -0.0596 28 H1 36.3696 -8.1435 4.1059 H 1 noname 0.1375 29 H2 32.7177 -7.1145 6.4759 H 1 noname 0.1552 30 H3 37.4955 -9.9364 6.2340 H 1 noname 0.0639 31 H4 34.6035 -4.0296 4.5710 H 1 noname 0.0868 32 H5 35.9275 -12.9763 2.8041 H 1 noname 0.0633 33 H6 38.2144 -12.2312 6.2430 H 1 noname 0.0627 34 H7 36.3245 -9.5092 1.5052 H 1 noname 0.0579 35 H8 33.5525 -12.1492 2.7511 H 1 noname 0.0316 36 H9 33.0625 -10.5853 3.4081 H 1 noname 0.0316 37 H10 34.8105 -8.3163 0.1863 H 1 noname 0.0315 38 H11 34.7855 -9.9722 -0.4376 H 1 noname 0.0315 39 H12 31.6855 -10.9262 1.5202 H 1 noname 0.0275 40 H13 33.0225 -11.5792 0.5542 H 1 noname 0.0275 41 H14 38.2703 -14.3900 5.3241 H 1 noname 0.0648 42 H15 38.4423 -15.4830 3.2262 H 1 noname 0.2108 43 H16 36.6753 -16.1810 4.8302 H 1 noname 0.0260 44 H17 35.8723 -14.8960 5.7532 H 1 noname 0.0260 45 H18 35.5953 -15.0450 4.0022 H 1 noname 0.0260 46 H19 31.5274 -8.4021 1.8833 H 1 noname 0.0236 47 H20 32.8014 -7.3422 1.2473 H 1 noname 0.0236 48 H21 33.1414 -8.4061 2.6232 H 1 noname 0.0236 49 H22 32.4874 -8.2781 -1.0455 H 1 noname 0.0236 50 H23 31.1804 -9.2991 -0.4106 H 1 noname 0.0236 51 H24 32.5244 -10.0351 -1.3085 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 29 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 30 1 17 10 11 2 18 10 31 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 32 1 24 14 18 1 25 14 33 1 26 15 19 3 27 16 20 1 28 16 34 1 29 17 21 1 30 17 35 1 31 17 36 1 32 18 22 1 33 20 23 1 34 20 37 1 35 20 38 1 36 21 23 1 37 21 39 1 38 21 40 1 39 22 24 1 40 22 25 1 41 22 41 1 42 23 26 1 43 23 27 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1