@MOLECULE 1-o-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-beta-d-glucopyranuronic acid 60 61 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0081 1.6492 0.0878 O.3 1 UNL1111111111 -0.4200 2 O 1.6997 0.6491 -0.9426 O.3 1 UNL1111111111 -0.4224 3 O -2.6831 -0.1191 -2.4536 O.3 1 UNL1111111111 -0.5475 4 O 0.0661 0.3683 -3.2742 O.3 1 UNL1111111111 -0.5344 5 O -3.5523 1.9318 -0.5192 O.3 1 UNL1111111111 -0.5217 6 O 2.7467 2.5319 -0.2937 O.2 1 UNL1111111111 -0.4852 7 O 1.0977 -2.7965 1.0805 O.3 1 UNL1111111111 -0.3393 8 O -1.6942 3.8538 1.7522 O.3 1 UNL1111111111 -0.5507 9 O -1.6602 1.7244 2.4235 O.2 1 UNL1111111111 -0.4861 10 C -1.8576 0.8871 -1.9350 C.3 1 UNL1111111111 0.0429 11 C -0.3992 0.3799 -1.9428 C.3 1 UNL1111111111 0.0300 12 C -2.2983 1.3099 -0.5259 C.3 1 UNL1111111111 0.0453 13 C 0.5274 1.3748 -1.2161 C.3 1 UNL1111111111 0.3087 14 C 3.8305 0.3550 0.0263 C.3 1 UNL1111111111 0.0300 15 C -1.2514 2.2842 0.0648 C.3 1 UNL1111111111 0.0025 16 C 3.2265 -0.9522 0.5675 C.3 1 UNL1111111111 -0.2706 17 C 2.7430 1.3359 -0.3764 C.2 1 UNL1111111111 0.5950 18 C 2.2064 -0.7443 1.6923 C.3 1 UNL1111111111 -0.3154 19 C 4.7131 1.0380 1.0735 C.3 1 UNL1111111111 -0.4525 20 C 4.6389 0.0609 -1.2453 C.3 1 UNL1111111111 -0.4592 21 C -1.5479 2.5239 1.5369 C.2 1 UNL1111111111 0.6439 22 C 1.6910 -2.0995 2.1717 C.3 1 UNL1111111111 -0.0391 23 C -0.1957 -2.5407 0.7609 C.ar 1 UNL1111111111 0.2492 24 C -0.5735 -3.0950 -0.4829 C.ar 1 UNL1111111111 -0.0875 25 C -1.1102 -1.8724 1.5669 C.ar 1 UNL1111111111 -0.3175 26 C -2.4512 -1.8160 1.1731 C.ar 1 UNL1111111111 0.1090 27 C -1.9096 -3.0263 -0.8520 C.ar 1 UNL1111111111 -0.1252 28 C 0.4543 -3.7378 -1.3437 C.3 1 UNL1111111111 -0.4270 29 C -2.8492 -2.3996 -0.0290 C.ar 1 UNL1111111111 -0.2905 30 C -3.4445 -1.1412 2.0538 C.3 1 UNL1111111111 -0.4716 31 H -1.9918 1.7094 -2.6796 H 1 UNL1111111111 0.1614 32 H -0.3089 -0.6459 -1.5132 H 1 UNL1111111111 0.1671 33 H -2.4475 0.4272 0.1479 H 1 UNL1111111111 0.1888 34 H 0.7414 2.3159 -1.7600 H 1 UNL1111111111 0.1533 35 H -1.1965 3.2449 -0.4980 H 1 UNL1111111111 0.1663 36 H 4.0447 -1.6117 0.9151 H 1 UNL1111111111 0.1432 37 H 2.7299 -1.5025 -0.2627 H 1 UNL1111111111 0.1668 38 H 2.6492 -0.1855 2.5365 H 1 UNL1111111111 0.1479 39 H 1.3535 -0.1274 1.3312 H 1 UNL1111111111 0.1772 40 H 5.5399 0.3892 1.3809 H 1 UNL1111111111 0.1518 41 H 4.1448 1.3053 1.9727 H 1 UNL1111111111 0.1561 42 H 5.1452 1.9716 0.6869 H 1 UNL1111111111 0.1628 43 H 5.4499 -0.6475 -1.0419 H 1 UNL1111111111 0.1563 44 H 5.0944 0.9705 -1.6561 H 1 UNL1111111111 0.1572 45 H 4.0082 -0.3755 -2.0320 H 1 UNL1111111111 0.1629 46 H -2.8098 -0.8553 -1.8068 H 1 UNL1111111111 0.3363 47 H -0.5404 -0.1789 -3.8253 H 1 UNL1111111111 0.3337 48 H -3.7102 2.4532 -1.3345 H 1 UNL1111111111 0.3208 49 H 1.0012 -2.0142 3.0269 H 1 UNL1111111111 0.1309 50 H 2.5116 -2.7935 2.4414 H 1 UNL1111111111 0.1429 51 H -1.8992 4.0857 2.6916 H 1 UNL1111111111 0.3554 52 H -0.8053 -1.3970 2.4953 H 1 UNL1111111111 0.1773 53 H -2.2339 -3.4767 -1.7902 H 1 UNL1111111111 0.1529 54 H 0.0469 -4.1098 -2.2914 H 1 UNL1111111111 0.1482 55 H 1.2669 -3.0332 -1.5843 H 1 UNL1111111111 0.1617 56 H 0.9247 -4.5907 -0.8286 H 1 UNL1111111111 0.1623 57 H -3.8972 -2.3901 -0.3163 H 1 UNL1111111111 0.1593 58 H -4.3486 -0.8250 1.5167 H 1 UNL1111111111 0.1594 59 H -3.0255 -0.2388 2.5331 H 1 UNL1111111111 0.1822 60 H -3.7657 -1.8105 2.8656 H 1 UNL1111111111 0.1647 @BOND 1 1 13 1 2 1 15 1 3 2 13 1 4 2 17 1 5 3 10 1 6 3 46 1 7 4 11 1 8 4 47 1 9 5 12 1 10 5 48 1 11 6 17 2 12 7 22 1 13 7 23 1 14 8 21 1 15 8 51 1 16 9 21 2 17 10 11 1 18 10 12 1 19 10 31 1 20 11 13 1 21 11 32 1 22 12 15 1 23 12 33 1 24 13 34 1 25 14 16 1 26 14 17 1 27 14 19 1 28 14 20 1 29 15 21 1 30 15 35 1 31 16 18 1 32 16 36 1 33 16 37 1 34 18 22 1 35 18 38 1 36 18 39 1 37 19 40 1 38 19 41 1 39 19 42 1 40 20 43 1 41 20 44 1 42 20 45 1 43 22 49 1 44 22 50 1 45 23 24 ar 46 23 25 ar 47 24 27 ar 48 24 28 1 49 25 26 ar 50 25 52 1 51 26 29 ar 52 26 30 1 53 27 29 ar 54 27 53 1 55 28 54 1 56 28 55 1 57 28 56 1 58 29 57 1 59 30 58 1 60 30 59 1 61 30 60 1