@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444043 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 28.4711 -23.5356 1.1679 O.3 1 noname -0.3930 2 C1 29.4790 -24.4005 1.6699 C.3 1 noname 0.0542 3 C2 30.7949 -24.1315 0.9239 C.3 1 noname -0.0255 4 C3 29.0420 -25.8605 1.4749 C.3 1 noname -0.0255 5 C4 31.8899 -25.0974 1.4020 C.3 1 noname -0.0349 6 C5 30.1429 -26.8204 1.9510 C.3 1 noname -0.0349 7 C6 31.4548 -26.5564 1.1850 C.3 1 noname 0.0129 8 N1 32.5018 -27.4053 1.6401 N.3 1 noname -0.0977 9 C7 32.5737 -28.7372 1.3931 C.2 1 noname 0.0572 10 N2 31.5687 -29.2692 0.6562 N.2 1 noname -0.2437 11 C8 33.6366 -29.5602 1.8572 C.2 1 noname -0.0152 12 C9 31.5117 -30.5751 0.3272 C.2 1 noname 0.0849 13 C10 34.7376 -29.0722 2.6372 C.2 1 noname 0.0186 14 C11 33.5326 -30.9221 1.4863 C.2 1 noname 0.0279 15 N3 32.4996 -31.3881 0.7483 N.2 1 noname -0.2671 16 N4 30.5006 -31.0781 -0.4046 N.3 1 noname -0.0692 17 N5 34.8015 -27.7531 2.9733 N.2 1 noname -0.2427 18 C12 35.8005 -29.8881 3.1013 C.2 1 noname -0.0145 19 C13 29.4246 -30.2811 -0.8745 C.3 1 noname 0.0030 20 C14 35.7864 -27.1751 3.7033 C.2 1 noname 0.0003 21 C15 36.8434 -29.3331 3.8603 C.2 1 noname -0.0379 22 C16 28.4456 -31.1370 -1.6905 C.3 1 noname -0.0380 23 C17 36.8444 -27.9660 4.1684 C.2 1 noname -0.0291 24 C18 29.1055 -31.6689 -2.9735 C.3 1 noname -0.0286 25 C19 28.1095 -32.5059 -3.7844 C.3 1 noname 0.0432 26 O2 28.7455 -32.9858 -4.9603 O.3 1 noname -0.3962 27 H1 27.5960 -23.6425 1.5979 H 1 noname 0.2104 28 H2 29.6190 -24.2045 2.7339 H 1 noname 0.0600 29 H3 31.1129 -23.1055 1.1130 H 1 noname 0.0293 30 H4 30.6389 -24.2634 -0.1469 H 1 noname 0.0293 31 H5 28.8399 -26.0414 0.4180 H 1 noname 0.0293 32 H6 28.1329 -26.0454 2.0470 H 1 noname 0.0293 33 H7 32.8038 -24.9044 0.8380 H 1 noname 0.0283 34 H8 32.0858 -24.9254 2.4620 H 1 noname 0.0283 35 H9 30.3099 -26.6783 3.0200 H 1 noname 0.0283 36 H10 29.8098 -27.8433 1.7800 H 1 noname 0.0283 37 H11 31.2928 -26.7123 0.1161 H 1 noname 0.0468 38 H12 33.2227 -26.9913 2.1341 H 1 noname 0.1299 39 H13 34.2395 -31.5981 1.7653 H 1 noname 0.0848 40 H14 30.5126 -32.0230 -0.6186 H 1 noname 0.1312 41 H15 35.8345 -30.8851 2.8983 H 1 noname 0.0645 42 H16 28.8916 -29.8500 -0.0245 H 1 noname 0.0433 43 H17 29.8045 -29.4720 -1.5025 H 1 noname 0.0433 44 H18 35.7574 -26.1771 3.9104 H 1 noname 0.0839 45 H19 37.6034 -29.9280 4.1893 H 1 noname 0.0623 46 H20 28.1025 -31.9739 -1.0805 H 1 noname 0.0280 47 H21 27.5856 -30.5229 -1.9614 H 1 noname 0.0280 48 H22 37.5983 -27.5560 4.7184 H 1 noname 0.0638 49 H23 29.4445 -30.8289 -3.5814 H 1 noname 0.0290 50 H24 29.9635 -32.2899 -2.7134 H 1 noname 0.0290 51 H25 27.7695 -33.3528 -3.1883 H 1 noname 0.0563 52 H26 27.2525 -31.8918 -4.0633 H 1 noname 0.0563 53 H27 28.1724 -33.5348 -5.5353 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 2 4 1 5 2 28 1 6 3 5 1 7 3 29 1 8 3 30 1 9 4 6 1 10 4 31 1 11 4 32 1 12 5 7 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 35 1 17 6 36 1 18 7 8 1 19 7 37 1 20 8 9 1 21 8 38 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 39 1 33 16 19 1 34 16 40 1 35 17 20 1 36 18 21 2 37 18 41 1 38 19 22 1 39 19 42 1 40 19 43 1 41 20 23 2 42 20 44 1 43 21 23 1 44 21 45 1 45 22 24 1 46 22 46 1 47 22 47 1 48 23 48 1 49 24 25 1 50 24 49 1 51 24 50 1 52 25 26 1 53 25 51 1 54 25 52 1 55 26 53 1 @SUBSTRUCTURE 1 noname 1