@MOLECULE 4-{(3e)-4-[4-(beta-d-glucopyranuronosyloxy)phenyl]-3-hexen-3-yl}phenyl beta-d-glucopyranosiduronic acid 80 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -6.6514 1.0434 0.0659 C.3 1 UNL1 0.2571 2 C 6.6481 -1.0410 0.0812 C.3 1 UNL1 0.2576 3 C -7.3015 -0.6890 1.5188 C.3 1 UNL1 -0.0183 4 C 7.3046 0.7097 1.5106 C.3 1 UNL1 -0.0179 5 C -8.0821 1.2896 -0.4537 C.3 1 UNL1 0.0341 6 C 8.0775 -1.2985 -0.4365 C.3 1 UNL1 0.0336 7 C -8.8004 -0.6077 1.1415 C.3 1 UNL1 0.1022 8 C 8.8016 0.6225 1.1267 C.3 1 UNL1 0.1019 9 C -9.1634 0.7459 0.5010 C.3 1 UNL1 0.1057 10 C 9.1605 -0.7429 0.5086 C.3 1 UNL1 0.1059 11 C -3.8289 1.2821 -2.1742 C.ar 1 UNL1 -0.2407 12 C 3.8263 -1.3120 -2.1563 C.ar 1 UNL1 -0.2408 13 C -3.8326 0.6582 0.1901 C.ar 1 UNL1 -0.2563 14 C 3.8296 -0.6488 0.1974 C.ar 1 UNL1 -0.2558 15 C -2.4484 1.1341 -2.2033 C.ar 1 UNL1 -0.1036 16 C 2.4456 -1.1652 -2.1879 C.ar 1 UNL1 -0.1039 17 C -2.4477 0.5192 0.1399 C.ar 1 UNL1 -0.1045 18 C 2.4448 -0.5128 0.1450 C.ar 1 UNL1 -0.1047 19 C 0.4797 1.8850 -1.1134 C.3 1 UNL1 -0.2559 20 C -0.4811 -1.8992 -1.0930 C.3 1 UNL1 -0.2559 21 C 1.0148 2.1626 -2.5211 C.3 1 UNL1 -0.4265 22 C -1.0023 -2.2000 -2.5007 C.3 1 UNL1 -0.4264 23 H -7.7205 3.1173 -1.1272 H 1 UNL1 0.3335 24 H 7.7122 -3.1346 -1.0843 H 1 UNL1 0.3335 25 H -9.5151 -1.5346 2.7327 H 1 UNL1 0.3383 26 H 9.5459 1.5821 2.6841 H 1 UNL1 0.3383 27 H -10.7488 1.2854 -0.5522 H 1 UNL1 0.3272 28 H 10.7428 -1.3022 -0.5408 H 1 UNL1 0.3274 29 C -4.4999 1.0417 -0.9693 C.ar 1 UNL1 0.2476 30 C 4.4973 -1.0514 -0.9555 C.ar 1 UNL1 0.2474 31 C -1.7540 0.7548 -1.0495 C.ar 1 UNL1 -0.0486 32 C 1.7511 -0.7669 -1.0406 C.ar 1 UNL1 -0.0485 33 O -5.7896 -2.6226 1.6708 O.2 1 UNL1 -0.4332 34 O 5.7987 2.6510 1.6263 O.2 1 UNL1 -0.4334 35 O -8.3082 2.6838 -0.4704 O.3 1 UNL1 -0.5550 36 O 8.3003 -2.6933 -0.4329 O.3 1 UNL1 -0.5547 37 O -9.5297 -0.6279 2.3485 O.3 1 UNL1 -0.5418 38 O 9.5377 0.6636 2.3286 O.3 1 UNL1 -0.5407 39 O -10.3028 0.4540 -0.2842 O.3 1 UNL1 -0.5404 40 O 10.3001 -0.4659 -0.2816 O.3 1 UNL1 -0.5410 41 O -7.8841 -2.7886 2.4101 O.3 1 UNL1 -0.6026 42 O 7.8852 2.8109 2.3940 O.3 1 UNL1 -0.6010 43 C -0.2932 0.5986 -1.0811 C.2 1 UNL1 -0.0318 44 C 0.2902 -0.6117 -1.0740 C.2 1 UNL1 -0.0319 45 C -6.8545 -2.1045 1.8298 C.2 1 UNL1 0.6171 46 C 6.8595 2.1295 1.8063 C.2 1 UNL1 0.6164 47 O -5.8532 1.2357 -1.0770 O.3 1 UNL1 -0.3695 48 O 5.8506 -1.2457 -1.0596 O.3 1 UNL1 -0.3696 49 H -7.6600 -3.7190 2.6563 H 1 UNL1 0.3680 50 H 7.6835 3.7647 2.5706 H 1 UNL1 0.3681 51 O -6.4924 -0.3254 0.4220 O.3 1 UNL1 -0.3982 52 O 6.4916 0.3323 0.4217 O.3 1 UNL1 -0.3987 53 H -6.3342 1.7051 0.8961 H 1 UNL1 0.1358 54 H 6.3295 -1.6914 0.9194 H 1 UNL1 0.1359 55 H -7.0865 -0.0373 2.4040 H 1 UNL1 0.1704 56 H 7.0941 0.0698 2.4045 H 1 UNL1 0.1705 57 H -8.2124 0.8731 -1.4805 H 1 UNL1 0.1686 58 H 8.2070 -0.8974 -1.4696 H 1 UNL1 0.1685 59 H -9.1177 -1.4486 0.4832 H 1 UNL1 0.1636 60 H 9.1141 1.4508 0.4509 H 1 UNL1 0.1623 61 H -9.4284 1.4981 1.2831 H 1 UNL1 0.1630 62 H 9.4247 -1.4831 1.3026 H 1 UNL1 0.1631 63 H -4.3859 1.5696 -3.0612 H 1 UNL1 0.1706 64 H 4.3831 -1.6143 -3.0387 H 1 UNL1 0.1706 65 H -4.3659 0.4344 1.1092 H 1 UNL1 0.1729 66 H 4.3632 -0.4140 1.1129 H 1 UNL1 0.1730 67 H -1.9001 1.3089 -3.1288 H 1 UNL1 0.1590 68 H 1.8977 -1.3549 -3.1106 H 1 UNL1 0.1588 69 H -1.9026 0.2216 1.0345 H 1 UNL1 0.1583 70 H 1.8981 -0.1987 1.0342 H 1 UNL1 0.1585 71 H 1.3263 1.8450 -0.3942 H 1 UNL1 0.1544 72 H -0.1516 2.7315 -0.7767 H 1 UNL1 0.1450 73 H -1.3342 -1.8495 -0.3834 H 1 UNL1 0.1544 74 H 0.1486 -2.7394 -0.7373 H 1 UNL1 0.1450 75 H 1.6177 3.0784 -2.5395 H 1 UNL1 0.1442 76 H 1.6540 1.3406 -2.8687 H 1 UNL1 0.1511 77 H 0.2019 2.2791 -3.2445 H 1 UNL1 0.1389 78 H -1.5832 -3.1289 -2.5154 H 1 UNL1 0.1441 79 H -1.6589 -1.3958 -2.8561 H 1 UNL1 0.1510 80 H -0.1844 -2.3031 -3.2200 H 1 UNL1 0.1390 @BOND 1 77 21 1 2 80 22 1 3 67 15 1 4 68 16 1 5 63 11 1 6 64 12 1 7 76 21 1 8 79 22 1 9 75 21 1 10 21 19 1 11 78 22 1 12 22 20 1 13 15 11 ar 14 15 31 ar 15 16 12 ar 16 16 32 ar 17 11 29 ar 18 12 30 ar 19 57 5 1 20 58 6 1 21 23 35 1 22 19 43 1 23 19 72 1 24 19 71 1 25 20 44 1 26 20 74 1 27 20 73 1 28 24 36 1 29 43 44 2 30 43 31 1 31 47 29 1 32 47 1 1 33 44 32 1 34 48 30 1 35 48 2 1 36 31 17 ar 37 32 18 ar 38 29 13 ar 39 30 14 ar 40 27 39 1 41 28 40 1 42 35 5 1 43 5 1 1 44 5 9 1 45 6 36 1 46 6 2 1 47 6 10 1 48 39 9 1 49 40 10 1 50 1 51 1 51 1 53 1 52 2 52 1 53 2 54 1 54 17 13 ar 55 17 69 1 56 18 14 ar 57 18 70 1 58 13 65 1 59 14 66 1 60 52 4 1 61 51 3 1 62 60 8 1 63 59 7 1 64 9 7 1 65 9 61 1 66 10 8 1 67 10 62 1 68 8 4 1 69 8 38 1 70 7 3 1 71 7 37 1 72 4 46 1 73 4 56 1 74 3 45 1 75 3 55 1 76 34 46 2 77 33 45 2 78 46 42 1 79 45 41 1 80 38 26 1 81 37 25 1 82 42 50 1 83 41 49 1