@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441292 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 30.4771 -3.7416 -4.3973 O.2 1 noname -0.2724 2 C1 31.0590 -3.8175 -3.3242 C.2 1 noname 0.1824 3 C2 30.5820 -4.6575 -2.3762 C.2 1 noname 0.1819 4 C3 32.3110 -3.0915 -3.1792 C.3 1 noname 0.0312 5 O2 29.4209 -5.0395 -2.4191 O.2 1 noname -0.2732 6 C4 31.3859 -5.1335 -1.2771 C.3 1 noname 0.0144 7 C5 32.8970 -3.1435 -1.7382 C.3 1 noname -0.0164 8 C6 32.1800 -1.6375 -3.6802 C.3 1 noname -0.0422 9 C7 32.8399 -4.6344 -1.3381 C.3 1 noname -0.0394 10 C8 32.0849 -2.2164 -0.7691 C.3 1 noname -0.0060 11 C9 34.3919 -2.7514 -1.7761 C.3 1 noname -0.0585 12 C10 31.3339 -0.7904 -2.7241 C.3 1 noname -0.0490 13 C11 32.6059 -2.2084 0.6978 C.3 1 noname 0.0584 14 C12 31.9919 -0.7734 -1.3371 C.3 1 noname -0.0321 15 O3 32.4608 -3.4894 1.2939 O.3 1 noname -0.3926 16 C13 31.8268 -1.2343 1.6089 C.3 1 noname -0.0185 17 C14 31.1488 0.0756 -0.3720 C.3 1 noname -0.0301 18 C15 31.8068 0.1787 1.0069 C.3 1 noname -0.0009 19 C16 30.8728 1.5336 -0.7499 C.3 1 noname -0.0471 20 C17 30.8357 1.1577 1.6900 C.3 1 noname 0.0599 21 C18 33.2328 0.7857 0.9940 C.3 1 noname -0.0568 22 C19 30.5228 2.1977 0.5950 C.3 1 noname -0.0261 23 O4 31.3797 1.7647 2.8551 O.3 1 noname -0.3924 24 H1 33.0180 -3.5844 -3.8481 H 1 noname 0.0393 25 H2 30.9329 -4.8014 -0.3431 H 1 noname 0.0351 26 H3 31.3929 -6.2234 -1.2881 H 1 noname 0.0351 27 H4 33.1719 -1.1934 -3.7631 H 1 noname 0.0274 28 H5 31.7219 -1.6234 -4.6701 H 1 noname 0.0274 29 H6 33.3708 -5.2224 -2.0900 H 1 noname 0.0277 30 H7 33.3299 -4.8044 -0.3820 H 1 noname 0.0277 31 H8 31.0619 -2.5883 -0.7251 H 1 noname 0.0338 32 H9 34.5139 -1.7013 -2.0331 H 1 noname 0.0236 33 H10 34.8529 -2.9344 -0.8061 H 1 noname 0.0236 34 H11 34.9109 -3.3543 -2.5221 H 1 noname 0.0236 35 H12 30.3259 -1.2034 -2.6571 H 1 noname 0.0270 36 H13 31.2759 0.2255 -3.1151 H 1 noname 0.0270 37 H14 33.6598 -1.9393 0.7139 H 1 noname 0.0603 38 H15 32.9819 -0.3333 -1.4320 H 1 noname 0.0309 39 H16 32.7908 -3.5453 2.2149 H 1 noname 0.2104 40 H17 30.8038 -1.5953 1.7189 H 1 noname 0.0299 41 H18 32.2938 -1.2023 2.5949 H 1 noname 0.0299 42 H19 30.1778 -0.4143 -0.2609 H 1 noname 0.0312 43 H20 31.7648 1.9907 -1.1789 H 1 noname 0.0270 44 H21 30.0407 1.6037 -1.4519 H 1 noname 0.0270 45 H22 29.9167 0.6337 1.9540 H 1 noname 0.0605 46 H23 33.2157 1.7938 0.5800 H 1 noname 0.0237 47 H24 33.6097 0.8388 2.0160 H 1 noname 0.0237 48 H25 33.9177 0.1797 0.4050 H 1 noname 0.0237 49 H26 31.1347 3.0907 0.7331 H 1 noname 0.0293 50 H27 29.4667 2.4677 0.6270 H 1 noname 0.0293 51 H28 30.7856 2.4118 3.2881 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 4 24 1 9 6 9 1 10 6 25 1 11 6 26 1 12 7 10 1 13 7 11 1 14 7 9 1 15 8 12 1 16 8 27 1 17 8 28 1 18 9 29 1 19 9 30 1 20 10 13 1 21 10 14 1 22 10 31 1 23 11 32 1 24 11 33 1 25 11 34 1 26 12 14 1 27 12 35 1 28 12 36 1 29 13 15 1 30 13 16 1 31 13 37 1 32 14 17 1 33 14 38 1 34 15 39 1 35 16 18 1 36 16 40 1 37 16 41 1 38 17 19 1 39 17 18 1 40 17 42 1 41 18 20 1 42 18 21 1 43 19 22 1 44 19 43 1 45 19 44 1 46 20 23 1 47 20 22 1 48 20 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 @SUBSTRUCTURE 1 noname 1