@MOLECULE 1-o-{[(2r)-1-(2,6-dimethylphenoxy)-2-propanyl]amino}-beta-d-glucopyranuronic acid 51 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.0449 -0.8871 -0.0077 O.3 1 UNL1 -0.4398 2 O 0.1732 -1.0036 -0.0865 O.3 1 UNL1 -0.2217 3 O -1.9871 3.1383 -0.2002 O.3 1 UNL1 -0.5617 4 O 0.2450 1.7195 1.0759 O.3 1 UNL1 -0.5650 5 O -4.3818 1.7351 0.6884 O.3 1 UNL1 -0.5522 6 O -4.8912 -1.9620 0.4640 O.3 1 UNL1 -0.5499 7 O -4.6303 -0.9238 -1.4958 O.2 1 UNL1 -0.4743 8 O 3.5716 -1.2332 -0.1992 O.3 1 UNL1 -0.3702 9 N 0.3787 -2.2783 0.5272 N.4 1 UNL1 -0.3625 10 C -1.9979 1.9223 0.5213 C.3 1 UNL1 0.0808 11 C -0.7102 1.1386 0.2172 C.3 1 UNL1 0.0301 12 C -3.2615 1.2021 0.0152 C.3 1 UNL1 0.0828 13 C -0.8679 -0.3464 0.5993 C.3 1 UNL1 0.2285 14 C -3.2415 -0.2844 0.4275 C.3 1 UNL1 0.0315 15 C -4.3062 -1.0485 -0.3485 C.2 1 UNL1 0.6307 16 C 1.6888 -2.7320 -0.0107 C.3 1 UNL1 -0.0041 17 C 2.8097 -1.9844 0.7429 C.3 1 UNL1 -0.0472 18 C 1.7858 -4.2449 0.2094 C.3 1 UNL1 -0.4615 19 C 3.2284 0.0932 -0.3057 C.ar 1 UNL1 0.1388 20 C 3.6184 0.9948 0.6937 C.ar 1 UNL1 -0.0280 21 C 2.6220 0.5256 -1.4915 C.ar 1 UNL1 -0.0018 22 C 3.3613 2.3541 0.5044 C.ar 1 UNL1 -0.1886 23 C 2.3723 1.8909 -1.6514 C.ar 1 UNL1 -0.1883 24 C 4.3091 0.5304 1.9274 C.3 1 UNL1 -0.4441 25 C 2.2536 -0.4288 -2.5710 C.3 1 UNL1 -0.4456 26 C 2.7360 2.7971 -0.6589 C.ar 1 UNL1 -0.1482 27 H -2.0714 2.1610 1.6092 H 1 UNL1 0.1562 28 H -0.3921 1.2604 -0.8432 H 1 UNL1 0.1614 29 H -3.3889 1.3330 -1.0857 H 1 UNL1 0.1704 30 H -0.8738 -0.5481 1.6895 H 1 UNL1 0.1561 31 H -3.3719 -0.4088 1.5293 H 1 UNL1 0.1739 32 H -1.1716 3.6430 0.0140 H 1 UNL1 0.3371 33 H 1.1497 1.3846 0.8669 H 1 UNL1 0.3440 34 H -4.4788 2.6884 0.4619 H 1 UNL1 0.3400 35 H 1.7887 -2.5033 -1.1065 H 1 UNL1 0.1590 36 H -0.3929 -2.8479 0.1662 H 1 UNL1 0.2572 37 H 3.5685 -2.6729 1.1575 H 1 UNL1 0.1442 38 H 2.4066 -1.3543 1.5538 H 1 UNL1 0.1488 39 H 2.7690 -4.6211 -0.1009 H 1 UNL1 0.1608 40 H 1.6452 -4.5090 1.2657 H 1 UNL1 0.1608 41 H 1.0334 -4.7919 -0.3704 H 1 UNL1 0.1510 42 H -5.6016 -2.4903 0.0230 H 1 UNL1 0.3541 43 H 3.6590 3.0714 1.2668 H 1 UNL1 0.1587 44 H 1.8981 2.2483 -2.5639 H 1 UNL1 0.1616 45 H 5.0496 1.2621 2.2825 H 1 UNL1 0.1596 46 H 4.8535 -0.4131 1.7633 H 1 UNL1 0.1684 47 H 3.5967 0.3662 2.7494 H 1 UNL1 0.1581 48 H 1.2078 -0.7602 -2.4647 H 1 UNL1 0.1655 49 H 2.8911 -1.3271 -2.5599 H 1 UNL1 0.1682 50 H 2.3528 0.0179 -3.5709 H 1 UNL1 0.1617 51 H 2.5398 3.8590 -0.7963 H 1 UNL1 0.1545 @BOND 1 50 25 1 2 25 49 1 3 25 48 1 4 25 21 1 5 44 23 1 6 23 21 ar 7 23 26 ar 8 7 15 2 9 21 19 ar 10 35 16 1 11 29 12 1 12 28 11 1 13 51 26 1 14 26 22 ar 15 41 18 1 16 15 14 1 17 15 6 1 18 19 8 1 19 19 20 ar 20 3 32 1 21 3 10 1 22 8 17 1 23 39 18 1 24 2 9 1 25 2 13 1 26 16 18 1 27 16 9 1 28 16 17 1 29 1 14 1 30 1 13 1 31 12 14 1 32 12 10 1 33 12 5 1 34 42 6 1 35 36 9 1 36 18 40 1 37 11 10 1 38 11 13 1 39 11 4 1 40 14 31 1 41 34 5 1 42 22 20 ar 43 22 43 1 44 10 27 1 45 13 30 1 46 20 24 1 47 17 37 1 48 17 38 1 49 33 4 1 50 46 24 1 51 24 45 1 52 24 47 1