@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445473 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 7.7162 -4.5546 1.8376 O.2 1 noname -0.2825 2 C1 6.6433 -3.9685 1.8396 C.2 1 noname 0.1229 3 C2 5.4963 -4.5305 1.2797 C.2 1 noname 0.0190 4 C3 6.6232 -2.6015 2.3206 C.3 1 noname 0.1524 5 C4 5.3812 -5.9184 1.0358 C.2 1 noname 0.0628 6 C5 4.4003 -3.6774 0.9737 C.2 1 noname 0.0081 7 O2 5.9222 -1.8445 1.3307 O.3 1 noname -0.3314 8 C6 5.9452 -2.4925 3.6426 C.2 1 noname 0.0239 9 O3 6.3861 -6.7863 1.3058 O.3 1 noname -0.2679 10 C7 4.1933 -6.4483 0.5068 C.2 1 noname 0.0556 11 C8 3.1872 -4.2214 0.4828 C.2 1 noname -0.0032 12 C9 4.5452 -2.2175 1.2268 C.3 1 noname 0.1920 13 C10 4.5832 -2.1095 3.6447 C.2 1 noname 0.0468 14 C11 6.5951 -2.7974 4.8656 C.2 1 noname -0.0096 15 O4 4.1042 -7.7772 0.2739 O.3 1 noname -0.2656 16 C12 3.1013 -5.6073 0.2369 C.2 1 noname 0.0454 17 C13 1.9883 -3.3984 0.2238 C.3 1 noname 0.0148 18 O5 3.9222 -1.8614 2.4698 O.3 1 noname -0.2368 19 C14 3.8852 -1.9934 4.8557 C.2 1 noname 0.0675 20 C15 5.8871 -2.6684 6.0906 C.2 1 noname 0.0104 21 C16 7.9031 -3.2244 4.8417 C.2 1 noname 0.0924 22 O6 1.9602 -6.1482 -0.2530 O.3 1 noname -0.2722 23 O7 2.5842 -1.6244 4.8607 O.3 1 noname -0.2637 24 C17 4.5342 -2.2684 6.0697 C.2 1 noname 0.0352 25 C18 6.5040 -2.9193 7.4116 C.3 1 noname 0.0178 26 O8 8.2160 -4.3053 5.3147 O.2 1 noname -0.3023 27 O9 3.8301 -2.1423 7.2197 O.3 1 noname -0.2738 28 H1 7.6371 -2.2045 2.3807 H 1 noname 0.0745 29 H2 7.2001 -6.3803 1.6718 H 1 noname 0.2183 30 H3 4.1102 -1.6424 0.4098 H 1 noname 0.0983 31 H4 4.9212 -8.2711 0.5010 H 1 noname 0.2184 32 H5 1.1443 -3.7983 0.7878 H 1 noname 0.0281 33 H6 1.7492 -3.4283 -0.8400 H 1 noname 0.0281 34 H7 2.1202 -2.3594 0.5209 H 1 noname 0.0281 35 H8 8.5890 -2.6983 4.3567 H 1 noname 0.1098 36 H9 1.2402 -5.5062 -0.4179 H 1 noname 0.2183 37 H10 2.1932 -1.5753 5.7587 H 1 noname 0.2184 38 H11 7.5609 -3.1703 7.3407 H 1 noname 0.0281 39 H12 6.4130 -2.0243 8.0296 H 1 noname 0.0281 40 H13 5.9860 -3.7443 7.9016 H 1 noname 0.0281 41 H14 4.3351 -2.3533 8.0327 H 1 noname 0.2183 @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 28 1 9 5 9 1 10 5 10 1 11 6 11 2 12 6 12 1 13 7 12 1 14 8 13 2 15 8 14 1 16 9 29 1 17 10 15 1 18 10 16 2 19 11 17 1 20 11 16 1 21 12 18 1 22 12 30 1 23 13 19 1 24 13 18 1 25 14 20 2 26 14 21 1 27 15 31 1 28 16 22 1 29 17 32 1 30 17 33 1 31 17 34 1 32 19 23 1 33 19 24 2 34 20 25 1 35 20 24 1 36 21 26 2 37 21 35 1 38 22 36 1 39 23 37 1 40 24 27 1 41 25 38 1 42 25 39 1 43 25 40 1 44 27 41 1 @SUBSTRUCTURE 1 noname 1