@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441295 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 9.7461 -2.4307 -1.9629 O.2 1 noname -0.2879 2 C1 9.0270 -3.3916 -1.7349 C.2 1 noname 0.1553 3 C2 9.5880 -4.7186 -1.6888 C.3 1 noname 0.1413 4 C3 7.6490 -3.1816 -1.3808 C.3 1 noname 0.0095 5 O2 9.0949 -5.5056 -2.7678 O.3 1 noname -0.3822 6 C4 9.2850 -5.3556 -0.3128 C.3 1 noname 0.1033 7 C5 7.3299 -3.8146 -0.0117 C.3 1 noname -0.0377 8 O3 10.0389 -4.5915 0.6272 O.3 1 noname -0.3860 9 C6 7.7729 -5.2976 0.0682 C.3 1 noname 0.0029 10 C7 9.8229 -6.7976 -0.2357 C.3 1 noname -0.0203 11 C8 7.6339 -5.8285 1.5273 C.3 1 noname -0.0299 12 C9 6.8728 -6.1215 -0.8907 C.3 1 noname -0.0565 13 C10 9.6489 -7.3646 1.1833 C.3 1 noname -0.0470 14 C11 8.1829 -7.2785 1.6463 C.3 1 noname -0.0340 15 C12 6.1988 -5.7024 2.1093 C.3 1 noname -0.0486 16 C13 8.0708 -7.6754 3.1254 C.3 1 noname -0.0255 17 C14 6.0817 -6.2704 3.5414 C.3 1 noname -0.0403 18 C15 6.6058 -7.7173 3.5814 C.3 1 noname 0.0293 19 C16 8.6178 -9.0284 3.5855 C.3 1 noname -0.0423 20 C17 6.7847 -8.3033 4.8805 C.2 1 noname 0.1370 21 C18 5.6907 -8.6623 2.7625 C.3 1 noname -0.0524 22 C19 7.9087 -9.2013 4.9425 C.3 1 noname 0.0069 23 O4 5.9577 -8.2223 5.7746 O.2 1 noname -0.2972 24 H1 10.6700 -4.6486 -1.8058 H 1 noname 0.0714 25 H2 7.4389 -2.1115 -1.3328 H 1 noname 0.0347 26 H3 7.0139 -3.6215 -2.1488 H 1 noname 0.0347 27 H4 9.4679 -6.4096 -2.8067 H 1 noname 0.2112 28 H5 6.2558 -3.7375 0.1582 H 1 noname 0.0278 29 H6 7.8449 -3.2445 0.7642 H 1 noname 0.0278 30 H7 9.9799 -4.9105 1.5503 H 1 noname 0.2110 31 H8 9.2999 -7.4336 -0.9487 H 1 noname 0.0297 32 H9 10.8849 -6.7986 -0.4857 H 1 noname 0.0297 33 H10 8.2559 -5.1974 2.1623 H 1 noname 0.0312 34 H11 7.1348 -7.1765 -0.8676 H 1 noname 0.0237 35 H12 5.8278 -6.0155 -0.6056 H 1 noname 0.0237 36 H13 6.9678 -5.7705 -1.9137 H 1 noname 0.0237 37 H14 9.9648 -8.4086 1.1853 H 1 noname 0.0270 38 H15 10.2838 -6.8075 1.8733 H 1 noname 0.0270 39 H16 7.5938 -7.9645 1.0414 H 1 noname 0.0309 40 H17 5.9198 -4.6504 2.1474 H 1 noname 0.0270 41 H18 5.4868 -6.2194 1.4704 H 1 noname 0.0270 42 H19 8.6008 -6.9133 3.7054 H 1 noname 0.0316 43 H20 6.6667 -5.6483 4.2205 H 1 noname 0.0277 44 H21 5.0377 -6.2483 3.8574 H 1 noname 0.0277 45 H22 8.3277 -9.8174 2.8915 H 1 noname 0.0274 46 H23 9.7018 -9.0013 3.7015 H 1 noname 0.0274 47 H24 6.0827 -9.6793 2.7675 H 1 noname 0.0240 48 H25 4.6946 -8.6713 3.2065 H 1 noname 0.0240 49 H26 5.6037 -8.3322 1.7295 H 1 noname 0.0240 50 H27 7.5747 -10.2313 5.0726 H 1 noname 0.0346 51 H28 8.5677 -8.9093 5.7606 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 24 1 7 4 7 1 8 4 25 1 9 4 26 1 10 5 27 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 9 1 15 7 28 1 16 7 29 1 17 8 30 1 18 9 11 1 19 9 12 1 20 10 13 1 21 10 31 1 22 10 32 1 23 11 14 1 24 11 15 1 25 11 33 1 26 12 34 1 27 12 35 1 28 12 36 1 29 13 14 1 30 13 37 1 31 13 38 1 32 14 16 1 33 14 39 1 34 15 17 1 35 15 40 1 36 15 41 1 37 16 18 1 38 16 19 1 39 16 42 1 40 17 18 1 41 17 43 1 42 17 44 1 43 18 20 1 44 18 21 1 45 19 22 1 46 19 45 1 47 19 46 1 48 20 23 2 49 20 22 1 50 21 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 @SUBSTRUCTURE 1 noname 1