@MOLECULE phenyl 6-o-(carboxyacetyl)-beta-d-glucopyranoside 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8724 -0.2805 -0.5848 O.3 1 UNL1111111111 -0.4530 2 O 1.8054 -2.7180 -0.9521 O.3 1 UNL1111111111 -0.5836 3 O -0.3740 -4.2359 0.1497 O.3 1 UNL1111111111 -0.5613 4 O -2.9443 -0.4990 0.2398 O.3 1 UNL1111111111 -0.3387 5 O -1.8305 -2.4928 2.0645 O.3 1 UNL1111111111 -0.5443 6 O 2.0446 1.0240 -1.3965 O.3 1 UNL1111111111 -0.3991 7 O 3.4319 -0.5932 -0.6437 O.2 1 UNL1111111111 -0.5207 8 O 5.4738 2.3223 1.2537 O.3 1 UNL1111111111 -0.5475 9 O 3.4222 1.6382 1.8262 O.2 1 UNL1111111111 -0.4712 10 C 0.5063 -2.2085 -0.8207 C.3 1 UNL1111111111 0.0528 11 C -0.1367 -2.8678 0.4125 C.3 1 UNL1111111111 0.0579 12 C 0.4820 -0.6814 -0.6213 C.3 1 UNL1111111111 0.0281 13 C -1.5350 -2.2878 0.6983 C.3 1 UNL1111111111 0.0632 14 C -1.5909 -0.7490 0.5494 C.3 1 UNL1111111111 0.2895 15 C 1.0731 0.0658 -1.8181 C.3 1 UNL1111111111 -0.0427 16 C -3.3432 0.7996 0.0943 C.ar 1 UNL1111111111 0.2635 17 C 3.1829 0.5706 -0.8355 C.2 1 UNL1111111111 0.6405 18 C -2.5121 1.9157 0.1566 C.ar 1 UNL1111111111 -0.2762 19 C -4.7230 0.9115 -0.1322 C.ar 1 UNL1111111111 -0.2454 20 C 4.0791 1.7313 -0.5153 C.3 1 UNL1111111111 -0.4338 21 C -3.0844 3.1766 -0.0056 C.ar 1 UNL1111111111 -0.0878 22 C -5.2665 2.1790 -0.2933 C.ar 1 UNL1111111111 -0.0873 23 C -4.4521 3.3124 -0.2289 C.ar 1 UNL1111111111 -0.2181 24 C 4.2317 1.8633 0.9699 C.2 1 UNL1111111111 0.6548 25 H -0.0174 -2.5182 -1.7567 H 1 UNL1111111111 0.1643 26 H 0.5257 -2.8024 1.3063 H 1 UNL1111111111 0.1517 27 H 0.9867 -0.3816 0.3281 H 1 UNL1111111111 0.1558 28 H -2.3125 -2.7836 0.0697 H 1 UNL1111111111 0.1680 29 H -1.2674 -0.1952 1.4547 H 1 UNL1111111111 0.1458 30 H 0.3158 0.7200 -2.3062 H 1 UNL1111111111 0.1835 31 H 1.5309 -0.6067 -2.5655 H 1 UNL1111111111 0.1548 32 H 2.4911 -2.0408 -0.7613 H 1 UNL1111111111 0.3602 33 H 0.4402 -4.6418 -0.2288 H 1 UNL1111111111 0.3417 34 H -1.8893 -3.4573 2.2477 H 1 UNL1111111111 0.3355 35 H -1.4408 1.8197 0.3089 H 1 UNL1111111111 0.1740 36 H -5.3389 0.0173 -0.1765 H 1 UNL1111111111 0.1725 37 H 5.0739 1.5837 -1.0083 H 1 UNL1111111111 0.2234 38 H 3.6845 2.6902 -0.9352 H 1 UNL1111111111 0.2192 39 H -2.4514 4.0617 0.0412 H 1 UNL1111111111 0.1458 40 H -6.3359 2.2904 -0.4695 H 1 UNL1111111111 0.1491 41 H -4.8880 4.2996 -0.3538 H 1 UNL1111111111 0.1515 42 H 5.6465 2.4337 2.2245 H 1 UNL1111111111 0.3636 @BOND 1 1 12 1 2 1 14 1 3 2 10 1 4 2 32 1 5 3 11 1 6 3 33 1 7 4 14 1 8 4 16 1 9 5 13 1 10 5 34 1 11 6 15 1 12 6 17 1 13 7 17 2 14 8 24 1 15 8 42 1 16 9 24 2 17 10 11 1 18 10 12 1 19 10 25 1 20 11 13 1 21 11 26 1 22 12 15 1 23 12 27 1 24 13 14 1 25 13 28 1 26 14 29 1 27 15 30 1 28 15 31 1 29 16 18 ar 30 16 19 ar 31 17 20 1 32 18 21 ar 33 18 35 1 34 19 22 ar 35 19 36 1 36 20 24 1 37 20 37 1 38 20 38 1 39 21 23 ar 40 21 39 1 41 22 23 ar 42 22 40 1 43 23 41 1