@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441294 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 17.5995 -6.8464 2.8099 O.2 1 noname -0.2724 2 C1 17.4925 -5.6864 2.4369 C.2 1 noname 0.1824 3 C2 16.2825 -5.2354 2.0330 C.2 1 noname 0.1819 4 C3 18.6534 -4.8234 2.5739 C.3 1 noname 0.0311 5 O2 15.4134 -6.0253 1.6930 O.2 1 noname -0.2732 6 C4 15.9494 -3.8334 1.9610 C.3 1 noname 0.0144 7 C5 18.4564 -3.4104 1.9540 C.3 1 noname -0.0188 8 C6 19.9293 -5.4973 2.0220 C.3 1 noname -0.0422 9 C7 17.0814 -2.9133 2.4500 C.3 1 noname -0.0395 10 C8 18.5183 -3.4733 0.3961 C.3 1 noname -0.0321 11 C9 19.5193 -2.4464 2.5290 C.3 1 noname -0.0586 12 C10 19.9183 -5.5703 0.4901 C.3 1 noname -0.0491 13 C11 19.8202 -4.1543 -0.0968 C.3 1 noname -0.0345 14 C12 18.3052 -2.0923 -0.2788 C.3 1 noname -0.0490 15 C13 19.7642 -4.2202 -1.6317 C.3 1 noname -0.0303 16 C14 18.3832 -2.1683 -1.8177 C.3 1 noname -0.0448 17 C15 19.7061 -2.8202 -2.2567 C.3 1 noname -0.0034 18 C16 20.9231 -4.8981 -2.3656 C.3 1 noname -0.0471 19 C17 19.7791 -3.1961 -3.7456 C.3 1 noname 0.0598 20 C18 20.9071 -1.9111 -1.8927 C.3 1 noname -0.0569 21 C19 20.8200 -4.3331 -3.7966 C.3 1 noname -0.0262 22 O3 20.1480 -2.1061 -4.5805 O.3 1 noname -0.3924 23 H1 18.8073 -4.7013 3.6480 H 1 noname 0.0393 24 H2 15.7104 -3.5833 0.9271 H 1 noname 0.0351 25 H3 15.0654 -3.6473 2.5720 H 1 noname 0.0351 26 H4 20.8032 -4.9283 2.3401 H 1 noname 0.0274 27 H5 20.0213 -6.5063 2.4261 H 1 noname 0.0274 28 H6 17.0773 -2.9113 3.5420 H 1 noname 0.0277 29 H7 16.8933 -1.8953 2.1091 H 1 noname 0.0277 30 H8 17.7013 -4.1063 0.0521 H 1 noname 0.0311 31 H9 20.5142 -2.7103 2.1781 H 1 noname 0.0236 32 H10 19.2992 -1.4214 2.2301 H 1 noname 0.0236 33 H11 19.5092 -2.4944 3.6180 H 1 noname 0.0236 34 H12 20.8412 -6.0412 0.1531 H 1 noname 0.0270 35 H13 19.0702 -6.1722 0.1572 H 1 noname 0.0270 36 H14 20.6952 -3.5872 0.2141 H 1 noname 0.0309 37 H15 19.0502 -1.3843 0.0772 H 1 noname 0.0270 38 H16 17.3182 -1.7133 -0.0167 H 1 noname 0.0270 39 H17 18.8541 -4.7601 -1.9057 H 1 noname 0.0312 40 H18 17.5442 -2.7622 -2.1856 H 1 noname 0.0273 41 H19 18.3121 -1.1642 -2.2376 H 1 noname 0.0273 42 H20 21.8750 -4.6181 -1.9136 H 1 noname 0.0270 43 H21 20.8080 -5.9821 -2.3596 H 1 noname 0.0270 44 H22 18.8120 -3.5851 -4.0705 H 1 noname 0.0605 45 H23 21.8420 -2.3581 -2.2296 H 1 noname 0.0237 46 H24 20.7890 -0.9461 -2.3866 H 1 noname 0.0237 47 H25 20.9680 -1.7431 -0.8206 H 1 noname 0.0237 48 H26 21.7910 -3.9471 -4.1075 H 1 noname 0.0293 49 H27 20.4920 -5.1080 -4.4905 H 1 noname 0.0293 50 H28 20.2259 -2.3331 -5.5305 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 23 1 9 6 9 1 10 6 24 1 11 6 25 1 12 7 10 1 13 7 11 1 14 7 9 1 15 8 12 1 16 8 26 1 17 8 27 1 18 9 28 1 19 9 29 1 20 10 13 1 21 10 14 1 22 10 30 1 23 11 31 1 24 11 32 1 25 11 33 1 26 12 13 1 27 12 34 1 28 12 35 1 29 13 15 1 30 13 36 1 31 14 16 1 32 14 37 1 33 14 38 1 34 15 17 1 35 15 18 1 36 15 39 1 37 16 17 1 38 16 40 1 39 16 41 1 40 17 19 1 41 17 20 1 42 18 21 1 43 18 42 1 44 18 43 1 45 19 22 1 46 19 21 1 47 19 44 1 48 20 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 50 1 @SUBSTRUCTURE 1 noname 1