@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441293 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 23.3444 -3.4083 -2.5555 O.2 1 noname -0.2876 2 C1 23.3584 -3.5262 -1.3384 C.2 1 noname 0.1558 3 C2 22.1983 -3.1402 -0.5724 C.3 1 noname 0.1126 4 C3 24.5053 -4.0772 -0.6404 C.3 1 noname 0.0260 5 O2 21.2123 -2.5171 -1.3873 O.3 1 noname -0.3852 6 C4 22.6013 -2.1671 0.5455 C.3 1 noname -0.0193 7 C5 24.9783 -3.1231 0.4945 C.3 1 noname -0.0195 8 C6 25.6703 -4.4372 -1.5914 C.3 1 noname -0.0426 9 C7 23.7482 -2.7691 1.3716 C.3 1 noname -0.0440 10 C8 25.6422 -1.8591 -0.1343 C.3 1 noname -0.0321 11 C9 25.9532 -3.8751 1.4306 C.3 1 noname -0.0587 12 C10 26.3512 -3.1881 -2.1743 C.3 1 noname -0.0491 13 C11 26.8302 -2.2500 -1.0543 C.3 1 noname -0.0345 14 C12 26.0552 -0.7940 0.9146 C.3 1 noname -0.0490 15 C13 27.4011 -0.9590 -1.6632 C.3 1 noname -0.0303 16 C14 26.7451 0.4309 0.2797 C.3 1 noname -0.0448 17 C15 27.9381 -0.0109 -0.5852 C.3 1 noname -0.0034 18 C16 28.5651 -1.0819 -2.6502 C.3 1 noname -0.0471 19 C17 28.5310 1.0920 -1.4781 C.3 1 noname 0.0598 20 C18 29.0560 -0.6189 0.2998 C.3 1 noname -0.0569 21 C19 29.2061 0.3200 -2.6302 C.3 1 noname -0.0262 22 O3 29.4510 1.9331 -0.7931 O.3 1 noname -0.3924 23 H1 21.7663 -4.0362 -0.1244 H 1 noname 0.0683 24 H2 24.1702 -5.0081 -0.1794 H 1 noname 0.0389 25 H3 20.9883 -3.0281 -2.1943 H 1 noname 0.2110 26 H4 22.9102 -1.2131 0.1156 H 1 noname 0.0298 27 H5 21.7432 -1.9951 1.1956 H 1 noname 0.0298 28 H6 25.2942 -5.0501 -2.4123 H 1 noname 0.0274 29 H7 26.4122 -5.0221 -1.0483 H 1 noname 0.0274 30 H8 23.3762 -3.6791 1.8446 H 1 noname 0.0273 31 H9 24.0282 -2.0741 2.1617 H 1 noname 0.0273 32 H10 24.9012 -1.3810 -0.7753 H 1 noname 0.0311 33 H11 26.8712 -4.1470 0.9146 H 1 noname 0.0236 34 H12 26.2052 -3.2540 2.2896 H 1 noname 0.0236 35 H13 25.4812 -4.7890 1.7936 H 1 noname 0.0236 36 H14 25.6532 -2.6561 -2.8193 H 1 noname 0.0270 37 H15 27.2072 -3.5031 -2.7713 H 1 noname 0.0270 38 H16 27.6092 -2.7550 -0.4872 H 1 noname 0.0309 39 H17 26.7231 -1.2360 1.6517 H 1 noname 0.0270 40 H18 25.1671 -0.4330 1.4297 H 1 noname 0.0270 41 H19 26.5871 -0.4569 -2.1932 H 1 noname 0.0312 42 H20 27.0901 1.1040 1.0647 H 1 noname 0.0273 43 H21 26.0211 0.9600 -0.3422 H 1 noname 0.0273 44 H22 29.2791 -1.8309 -2.3041 H 1 noname 0.0270 45 H23 28.2061 -1.3379 -3.6471 H 1 noname 0.0270 46 H24 27.7230 1.7031 -1.8851 H 1 noname 0.0605 47 H25 29.9110 -0.9089 -0.3091 H 1 noname 0.0237 48 H26 29.3840 0.1261 1.0248 H 1 noname 0.0237 49 H27 28.7020 -1.4928 0.8408 H 1 noname 0.0237 50 H28 30.2780 0.2301 -2.4501 H 1 noname 0.0293 51 H29 29.0320 0.8341 -3.5762 H 1 noname 0.0293 52 H30 29.8550 2.6281 -1.3520 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 23 1 7 4 7 1 8 4 8 1 9 4 24 1 10 5 25 1 11 6 9 1 12 6 26 1 13 6 27 1 14 7 10 1 15 7 11 1 16 7 9 1 17 8 12 1 18 8 28 1 19 8 29 1 20 9 30 1 21 9 31 1 22 10 13 1 23 10 14 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 13 1 29 12 36 1 30 12 37 1 31 13 15 1 32 13 38 1 33 14 16 1 34 14 39 1 35 14 40 1 36 15 17 1 37 15 18 1 38 15 41 1 39 16 17 1 40 16 42 1 41 16 43 1 42 17 19 1 43 17 20 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 22 1 48 19 21 1 49 19 46 1 50 20 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 @SUBSTRUCTURE 1 noname 1