@MOLECULE 1-(2-allyl-4-hydroxyphenoxy)-3-(isopropylamino)-2-propanyl beta-d-glucopyranosiduronic acid 62 63 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1871 -0.3070 -0.0697 O.3 1 UNL1111111111 -0.4281 2 O -1.1542 1.5947 -0.7225 O.3 1 UNL1111111111 -0.4373 3 O -5.8030 1.1984 -1.0497 O.3 1 UNL1111111111 -0.5589 4 O -3.6187 3.0294 -0.3639 O.3 1 UNL1111111111 -0.5596 5 O -5.5788 -1.0349 0.8261 O.3 1 UNL1111111111 -0.5526 6 O 1.2677 -0.5065 -1.8438 O.3 1 UNL1111111111 -0.3491 7 O -2.4413 -2.9735 1.4219 O.3 1 UNL1111111111 -0.5550 8 O -3.2211 -3.0587 -0.6721 O.2 1 UNL1111111111 -0.4611 9 O 6.4356 -1.4510 -0.3238 O.3 1 UNL1111111111 -0.4740 10 N 2.2527 1.7324 0.6374 N.3 1 UNL1111111111 -0.5782 11 C -4.7428 0.9975 -0.1369 C.3 1 UNL1111111111 0.0694 12 C -3.4688 1.6612 -0.6790 C.3 1 UNL1111111111 0.0356 13 C -4.6055 -0.5360 -0.0656 C.3 1 UNL1111111111 0.0843 14 C -2.2171 1.1153 0.0440 C.3 1 UNL1111111111 0.2775 15 C -3.2652 -0.9437 0.5806 C.3 1 UNL1111111111 0.0250 16 C 0.1347 1.0612 -0.4113 C.3 1 UNL1111111111 0.0713 17 C 0.8452 2.1334 0.4404 C.3 1 UNL1111111111 -0.1578 18 C -2.9996 -2.4204 0.3167 C.2 1 UNL1111111111 0.6296 19 C 0.7864 0.8318 -1.7852 C.3 1 UNL1111111111 -0.0628 20 C 2.9221 2.4764 1.7346 C.3 1 UNL1111111111 0.1071 21 C 4.1649 1.6812 2.1678 C.3 1 UNL1111111111 -0.4754 22 C 3.3358 3.8582 1.2020 C.3 1 UNL1111111111 -0.4565 23 C 2.5604 -0.6775 -1.4105 C.ar 1 UNL1111111111 0.1237 24 C 2.7695 -1.5569 -0.3430 C.ar 1 UNL1111111111 0.0135 25 C 3.6216 -0.0734 -2.0946 C.ar 1 UNL1111111111 -0.1334 26 C 1.6200 -2.1762 0.3877 C.3 1 UNL1111111111 -0.3019 27 C 4.0828 -1.8442 0.0383 C.ar 1 UNL1111111111 -0.3112 28 C 4.9254 -0.3454 -1.7094 C.ar 1 UNL1111111111 -0.2189 29 C 5.1311 -1.2313 -0.6447 C.ar 1 UNL1111111111 0.2664 30 C 1.5033 -1.6079 1.7684 C.2 1 UNL1111111111 -0.1162 31 C 0.3350 -1.3235 2.3417 C.2 1 UNL1111111111 -0.3418 32 H -5.0396 1.4311 0.8466 H 1 UNL1111111111 0.1547 33 H -3.3789 1.5413 -1.7833 H 1 UNL1111111111 0.1655 34 H -4.7464 -0.9980 -1.0725 H 1 UNL1111111111 0.1725 35 H -2.1175 1.4110 1.1062 H 1 UNL1111111111 0.1266 36 H -3.2555 -0.7188 1.6751 H 1 UNL1111111111 0.1734 37 H 0.0542 0.0942 0.1383 H 1 UNL1111111111 0.1663 38 H 0.2903 2.2832 1.3905 H 1 UNL1111111111 0.1190 39 H 0.8385 3.1115 -0.0906 H 1 UNL1111111111 0.1543 40 H 0.0275 0.8446 -2.5946 H 1 UNL1111111111 0.1648 41 H 1.5786 1.5675 -2.0006 H 1 UNL1111111111 0.1503 42 H -5.9234 2.1594 -1.2163 H 1 UNL1111111111 0.3372 43 H -2.8396 3.5355 -0.6845 H 1 UNL1111111111 0.3369 44 H -6.4782 -0.8523 0.4701 H 1 UNL1111111111 0.3413 45 H 2.3276 0.7227 0.7783 H 1 UNL1111111111 0.2698 46 H 2.2442 2.6086 2.6172 H 1 UNL1111111111 0.1042 47 H 4.8229 1.4882 1.3087 H 1 UNL1111111111 0.1674 48 H 4.7473 2.2339 2.9110 H 1 UNL1111111111 0.1501 49 H 3.8985 0.7135 2.6031 H 1 UNL1111111111 0.1404 50 H 2.4632 4.4731 0.9631 H 1 UNL1111111111 0.1406 51 H 3.9199 3.7535 0.2777 H 1 UNL1111111111 0.1634 52 H 3.9450 4.3990 1.9305 H 1 UNL1111111111 0.1392 53 H -2.2415 -3.9383 1.3287 H 1 UNL1111111111 0.3569 54 H 3.4172 0.6043 -2.9218 H 1 UNL1111111111 0.1661 55 H 1.7542 -3.2810 0.4508 H 1 UNL1111111111 0.1713 56 H 0.6725 -2.0481 -0.1877 H 1 UNL1111111111 0.1824 57 H 4.2756 -2.5338 0.8530 H 1 UNL1111111111 0.1638 58 H 5.7769 0.1073 -2.2104 H 1 UNL1111111111 0.1753 59 H 2.4518 -1.4506 2.2820 H 1 UNL1111111111 0.1404 60 H 6.5312 -2.0962 0.4158 H 1 UNL1111111111 0.3242 61 H 0.2430 -0.9286 3.3405 H 1 UNL1111111111 0.1430 62 H -0.6245 -1.4787 1.8656 H 1 UNL1111111111 0.1652 @BOND 1 1 14 1 2 1 15 1 3 2 14 1 4 2 16 1 5 3 11 1 6 3 42 1 7 4 12 1 8 4 43 1 9 5 13 1 10 5 44 1 11 6 19 1 12 6 23 1 13 7 18 1 14 7 53 1 15 8 18 2 16 9 29 1 17 9 60 1 18 10 17 1 19 10 20 1 20 10 45 1 21 11 12 1 22 11 13 1 23 11 32 1 24 12 14 1 25 12 33 1 26 13 15 1 27 13 34 1 28 14 35 1 29 15 18 1 30 15 36 1 31 16 17 1 32 16 19 1 33 16 37 1 34 17 38 1 35 17 39 1 36 19 40 1 37 19 41 1 38 20 21 1 39 20 22 1 40 20 46 1 41 21 47 1 42 21 48 1 43 21 49 1 44 22 50 1 45 22 51 1 46 22 52 1 47 23 24 ar 48 23 25 ar 49 24 26 1 50 24 27 ar 51 25 28 ar 52 25 54 1 53 26 30 1 54 26 55 1 55 26 56 1 56 27 29 ar 57 27 57 1 58 28 29 ar 59 28 58 1 60 30 31 2 61 30 59 1 62 31 61 1 63 31 62 1