@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444049 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 19.0487 -16.9504 -3.9709 O.3 1 noname -0.3930 2 C1 19.2406 -17.3584 -2.6239 C.3 1 noname 0.0542 3 C2 20.5216 -18.2003 -2.5248 C.3 1 noname -0.0255 4 C3 18.0276 -18.1793 -2.1608 C.3 1 noname -0.0255 5 C4 20.7246 -18.7013 -1.0868 C.3 1 noname -0.0349 6 C5 18.2356 -18.6783 -0.7228 C.3 1 noname -0.0349 7 C6 19.5155 -19.5342 -0.6257 C.3 1 noname 0.0129 8 N1 19.7545 -19.9592 0.7112 N.3 1 noname -0.0977 9 C7 19.0034 -20.8761 1.3723 C.2 1 noname 0.0576 10 N2 17.9784 -21.4270 0.6804 N.2 1 noname -0.2419 11 C8 19.2484 -21.2640 2.7163 C.2 1 noname -0.0142 12 C9 17.1314 -22.3450 1.1924 C.2 1 noname 0.0863 13 C10 20.3164 -20.7350 3.5164 C.2 1 noname 0.0186 14 C11 18.3434 -22.2260 3.2234 C.2 1 noname 0.0283 15 N3 17.3373 -22.7260 2.4725 N.2 1 noname -0.2653 16 N4 16.1093 -22.8549 0.4454 N.3 1 noname -0.0595 17 N5 21.1743 -19.8210 2.9854 N.2 1 noname -0.2426 18 C12 20.5513 -21.1060 4.8644 C.2 1 noname -0.0145 19 C13 15.8873 -22.4559 -0.9114 C.3 1 noname 0.0060 20 C14 15.1833 -23.8089 0.9745 C.3 1 noname 0.0060 21 C15 22.2172 -19.2509 3.6374 C.2 1 noname 0.0003 22 C16 21.6193 -20.5409 5.5804 C.2 1 noname -0.0379 23 C17 14.4892 -21.8308 -1.0434 C.3 1 noname -0.0399 24 C18 13.7593 -23.2328 0.9115 C.3 1 noname -0.0399 25 C19 22.4642 -19.6049 4.9695 C.2 1 noname -0.0290 26 C20 13.4222 -22.8068 -0.5253 C.3 1 noname -0.0508 27 H1 18.2537 -16.3974 -4.1158 H 1 noname 0.2104 28 H2 19.3406 -16.4723 -1.9948 H 1 noname 0.0600 29 H3 21.3765 -17.5913 -2.8177 H 1 noname 0.0293 30 H4 20.4476 -19.0552 -3.1987 H 1 noname 0.0293 31 H5 17.1336 -17.5553 -2.1978 H 1 noname 0.0293 32 H6 17.8916 -19.0343 -2.8237 H 1 noname 0.0293 33 H7 21.6235 -19.3182 -1.0497 H 1 noname 0.0283 34 H8 20.8545 -17.8452 -0.4227 H 1 noname 0.0283 35 H9 18.3176 -17.8222 -0.0517 H 1 noname 0.0283 36 H10 17.3666 -19.2692 -0.4338 H 1 noname 0.0283 37 H11 19.4245 -20.4042 -1.2787 H 1 noname 0.0468 38 H12 20.5155 -19.5751 1.1683 H 1 noname 0.1299 39 H13 18.4233 -22.5730 4.1774 H 1 noname 0.0848 40 H14 19.9593 -21.7829 5.3434 H 1 noname 0.0645 41 H15 15.9452 -23.3358 -1.5534 H 1 noname 0.0435 42 H16 16.6222 -21.7298 -1.2653 H 1 noname 0.0435 43 H17 15.2273 -24.7178 0.3735 H 1 noname 0.0435 44 H18 15.3993 -24.0768 2.0105 H 1 noname 0.0435 45 H19 22.8132 -18.5729 3.1635 H 1 noname 0.0839 46 H20 21.7802 -20.8129 6.5505 H 1 noname 0.0623 47 H21 14.4522 -20.9098 -0.4603 H 1 noname 0.0280 48 H22 14.2922 -21.5988 -2.0903 H 1 noname 0.0280 49 H23 13.0462 -23.9878 1.2425 H 1 noname 0.0280 50 H24 13.6922 -22.3658 1.5705 H 1 noname 0.0280 51 H25 23.2411 -19.1898 5.4835 H 1 noname 0.0638 52 H26 13.3952 -23.6888 -1.1673 H 1 noname 0.0267 53 H27 12.4461 -22.3227 -0.5423 H 1 noname 0.0267 @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 20 1 35 17 21 1 36 18 22 2 37 18 40 1 38 19 23 1 39 19 41 1 40 19 42 1 41 20 24 1 42 20 43 1 43 20 44 1 44 21 25 2 45 21 45 1 46 22 25 1 47 22 46 1 48 23 26 1 49 23 47 1 50 23 48 1 51 24 26 1 52 24 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 26 53 1 @SUBSTRUCTURE 1 noname 1