@MOLECULE 5-(beta-d-threo-hexopyranosyloxy)-4-[3-(4-hydroxyphenyl)propanoyl]-1,3-phenylene diacetate 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4146 1.4372 0.1270 O.3 1 UNL111111 -0.4678 2 O -0.3124 1.7784 -1.8142 O.3 1 UNL111111 -0.3759 3 O -4.9610 0.9550 -1.9686 O.3 1 UNL111111 -0.5400 4 O -4.8687 0.7939 0.8848 O.3 1 UNL111111 -0.5437 5 O -2.4067 0.3361 -2.4619 O.3 1 UNL111111 -0.5668 6 O -1.6891 1.5217 3.1190 O.3 1 UNL111111 -0.5443 7 O 3.2609 -1.1190 -1.2304 O.3 1 UNL111111 -0.4326 8 O 3.0369 2.7695 1.5171 O.3 1 UNL111111 -0.4088 9 O 0.7687 -0.2706 -3.6249 O.2 1 UNL111111 -0.4335 10 O 5.4267 -0.5016 -0.8566 O.2 1 UNL111111 -0.4198 11 O -0.7008 -5.3933 3.2546 O.3 1 UNL111111 -0.3131 12 O 1.1401 2.8600 2.7710 O.2 1 UNL111111 -0.4663 13 C -3.9482 1.5676 -1.2151 C.3 1 UNL111111 0.0677 14 C -3.7158 0.7549 0.0759 C.3 1 UNL111111 0.0531 15 C -2.6333 1.6535 -2.0151 C.3 1 UNL111111 0.0352 16 C -2.6100 1.4412 0.8996 C.3 1 UNL111111 0.0619 17 C -1.4849 2.1365 -1.0911 C.3 1 UNL111111 0.2759 18 C -2.2340 0.6523 2.1603 C.3 1 UNL111111 -0.0089 19 C 0.7967 1.4978 -1.0720 C.ar 1 UNL111111 0.3742 20 C 1.4851 0.3437 -1.4608 C.ar 1 UNL111111 -0.3454 21 C 1.2524 2.3235 -0.0428 C.ar 1 UNL111111 -0.3587 22 C 2.7007 0.0602 -0.8288 C.ar 1 UNL111111 0.3621 23 C 0.8887 -0.5675 -2.4656 C.2 1 UNL111111 0.5256 24 C 0.4148 -1.8979 -1.9269 C.3 1 UNL111111 -0.3678 25 C 2.4578 1.9760 0.5571 C.ar 1 UNL111111 0.3450 26 C 3.2123 0.8599 0.1864 C.ar 1 UNL111111 -0.3573 27 C -0.8111 -1.6860 -1.0253 C.3 1 UNL111111 -0.2953 28 C -0.7914 -2.6650 0.0868 C.ar 1 UNL111111 0.0779 29 C -1.4827 -3.8977 0.0018 C.ar 1 UNL111111 -0.2339 30 C -0.0561 -2.3792 1.2970 C.ar 1 UNL111111 -0.2262 31 C 4.6266 -1.3257 -1.2204 C.2 1 UNL111111 0.3234 32 C -1.3922 -4.7162 1.0708 C.ar 1 UNL111111 -0.0462 33 C -0.0977 -3.3094 2.2457 C.ar 1 UNL111111 -0.0326 34 C 2.2918 3.1825 2.5963 C.2 1 UNL111111 0.3279 35 C -0.7284 -4.6002 2.3361 C.ar 1 UNL111111 0.3346 36 C 4.9208 -2.6635 -1.7230 C.3 1 UNL111111 0.3490 37 C 3.0884 4.0239 3.4813 C.3 1 UNL111111 0.3527 38 H -4.3720 2.5745 -0.9950 H 1 UNL111111 0.1591 39 H -3.4758 -0.3073 -0.1488 H 1 UNL111111 0.1480 40 H -2.7290 2.3122 -2.9065 H 1 UNL111111 0.1492 41 H -2.8783 2.4885 1.1632 H 1 UNL111111 0.1523 42 H -1.4750 3.2276 -0.8993 H 1 UNL111111 0.1301 43 H -1.5258 -0.1674 1.9411 H 1 UNL111111 0.1299 44 H -3.1415 0.2525 2.6619 H 1 UNL111111 0.1721 45 H -4.6028 0.1745 -2.4556 H 1 UNL111111 0.3409 46 H -5.6662 0.6387 0.3272 H 1 UNL111111 0.3372 47 H -1.5433 0.2773 -2.9437 H 1 UNL111111 0.3579 48 H -0.8194 1.8739 2.8266 H 1 UNL111111 0.3335 49 H 0.6821 3.1873 0.2847 H 1 UNL111111 0.1980 50 H 0.1694 -2.5874 -2.7593 H 1 UNL111111 0.1714 51 H 1.2402 -2.3866 -1.3682 H 1 UNL111111 0.1778 52 H 4.1605 0.6455 0.6770 H 1 UNL111111 0.2124 53 H -0.8357 -0.6408 -0.6235 H 1 UNL111111 0.1946 54 H -1.7427 -1.7659 -1.6241 H 1 UNL111111 0.1721 55 H -2.0551 -4.1595 -0.8853 H 1 UNL111111 0.1876 56 H 0.4939 -1.4451 1.3983 H 1 UNL111111 0.1948 @BOND 1 45 3 1 2 3 13 1 3 46 4 1 4 38 13 1 5 13 15 1 6 13 14 1 7 4 14 1 8 40 15 1 9 5 15 1 10 5 47 1 11 15 17 1 12 39 14 1 13 14 16 1 14 55 29 1 15 54 27 1 16 29 32 ar 17 29 28 ar 18 16 41 1 19 16 1 1 20 16 18 1 21 17 42 1 22 17 1 1 23 17 2 1 24 50 24 1 25 27 53 1 26 27 28 1 27 27 24 1 28 44 18 1 29 32 35 ar 30 9 23 2 31 2 19 1 32 28 30 ar 33 24 23 1 34 24 51 1 35 18 43 1 36 18 6 1 37 23 20 1 38 35 11 1 39 35 33 ar 40 6 48 1 41 19 20 ar 42 19 21 ar 43 30 33 ar 44 30 56 1 45 20 22 ar 46 49 21 1 47 21 25 ar 48 22 7 1 49 22 26 ar 50 7 31 1 51 25 26 ar 52 25 8 1 53 12 34 2 54 26 52 1 55 36 31 1 56 31 10 2 57 34 8 1 58 34 37 1