@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439489 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 29.8555 -4.7254 1.4249 O.2 1 noname -0.2721 2 C1 29.7395 -3.5354 1.6769 C.2 1 noname 0.1387 3 C2 28.7235 -2.7404 1.2670 C.2 1 noname 0.0304 4 C3 30.7024 -2.7404 2.4069 C.3 1 noname 0.2402 5 C4 27.6305 -2.9974 0.4221 C.2 1 noname 0.0628 6 C5 28.9364 -1.4795 1.8090 C.2 1 noname 0.0630 7 O2 30.0904 -1.4415 2.5140 O.3 1 noname -0.2352 8 O3 30.8773 -3.2604 3.7179 O.3 1 noname -0.3587 9 C6 32.0803 -2.6764 1.7040 C.3 1 noname 0.0350 10 O4 27.4615 -4.2073 -0.1718 O.3 1 noname -0.2407 11 C7 26.7175 -1.9534 0.1771 C.2 1 noname 0.0031 12 C8 28.0374 -0.4304 1.5651 C.2 1 noname 0.0033 13 C9 32.0042 -2.2984 0.2751 C.2 1 noname -0.0644 14 C10 28.2854 -4.5222 -1.2987 C.3 1 noname 0.1923 15 C11 26.9164 -0.6774 0.7471 C.2 1 noname 0.0389 16 C12 31.6742 -0.9804 -0.1028 C.2 1 noname -0.0465 17 C13 32.2192 -3.2643 -0.7287 C.2 1 noname -0.0465 18 O5 27.9544 -3.6712 -2.3986 O.3 1 noname -0.3409 19 C14 28.0363 -5.9871 -1.6846 C.3 1 noname 0.1338 20 O6 26.0414 0.3205 0.4982 O.3 1 noname -0.2802 21 C15 31.5361 -0.6403 -1.4586 C.2 1 noname -0.0310 22 C16 32.0852 -2.9253 -2.0856 C.2 1 noname -0.0310 23 C17 28.6623 -3.9002 -3.6175 C.3 1 noname 0.1124 24 O7 28.4723 -6.8290 -0.6256 O.3 1 noname -0.3849 25 C18 28.8012 -6.3260 -2.9745 C.3 1 noname 0.1134 26 C19 31.7361 -1.6152 -2.4516 C.2 1 noname -0.0018 27 C20 28.4163 -5.3430 -4.0914 C.3 1 noname 0.1112 28 C21 28.1933 -2.8831 -4.6674 C.3 1 noname 0.0722 29 O8 28.4912 -7.6519 -3.3874 O.3 1 noname -0.3873 30 O9 31.5870 -1.3012 -3.7575 O.3 1 noname -0.2861 31 O10 29.2002 -5.6190 -5.2443 O.3 1 noname -0.3874 32 O11 26.7863 -2.9771 -4.8423 O.3 1 noname -0.3934 33 H1 30.0463 -3.3384 4.2300 H 1 noname 0.2141 34 H2 32.5432 -3.6603 1.8000 H 1 noname 0.0376 35 H3 32.7122 -1.9604 2.2310 H 1 noname 0.0376 36 H4 25.9135 -2.1183 -0.4297 H 1 noname 0.0677 37 H5 28.1984 0.4945 1.9631 H 1 noname 0.0677 38 H6 29.3413 -4.4002 -1.0516 H 1 noname 0.0956 39 H7 31.5171 -0.2694 0.6122 H 1 noname 0.0626 40 H8 32.4531 -4.2242 -0.4727 H 1 noname 0.0626 41 H9 26.9684 -6.1361 -1.8446 H 1 noname 0.0682 42 H10 25.2934 0.0716 -0.0846 H 1 noname 0.2181 43 H11 31.2831 0.3125 -1.7206 H 1 noname 0.0650 44 H12 32.2311 -3.6342 -2.8045 H 1 noname 0.0650 45 H13 29.7292 -3.7571 -3.4484 H 1 noname 0.0657 46 H14 28.0963 -6.5940 0.2493 H 1 noname 0.2108 47 H15 29.8732 -6.2540 -2.7865 H 1 noname 0.0658 48 H16 27.3613 -5.4710 -4.3354 H 1 noname 0.0657 49 H17 28.4452 -1.8782 -4.3294 H 1 noname 0.0591 50 H18 28.6922 -3.0751 -5.6173 H 1 noname 0.0591 51 H19 27.5362 -7.8179 -3.5303 H 1 noname 0.2106 52 H20 31.3580 -0.3632 -3.9274 H 1 noname 0.2181 53 H21 29.1251 -6.5429 -5.5623 H 1 noname 0.2106 54 H22 26.2763 -2.8360 -4.0173 H 1 noname 0.2101 @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 9 1 9 5 10 1 10 5 11 1 11 6 12 2 12 6 7 1 13 8 33 1 14 9 13 1 15 9 34 1 16 9 35 1 17 10 14 1 18 11 15 2 19 11 36 1 20 12 15 1 21 12 37 1 22 13 16 2 23 13 17 1 24 14 18 1 25 14 19 1 26 14 38 1 27 15 20 1 28 16 21 1 29 16 39 1 30 17 22 2 31 17 40 1 32 18 23 1 33 19 24 1 34 19 25 1 35 19 41 1 36 20 42 1 37 21 26 2 38 21 43 1 39 22 26 1 40 22 44 1 41 23 27 1 42 23 28 1 43 23 45 1 44 24 46 1 45 25 29 1 46 25 27 1 47 25 47 1 48 26 30 1 49 27 31 1 50 27 48 1 51 28 32 1 52 28 49 1 53 28 50 1 54 29 51 1 55 30 52 1 56 31 53 1 57 32 54 1 @SUBSTRUCTURE 1 noname 1