@MOLECULE alpha-d-galactopyranuronosyl-(1->4)-alpha-d-galactopyranuronosyl-(1->4)-d-galacturonic acid 63 64 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.7935 0.7306 -0.8883 C.3 1 UNL1 0.2482 2 C 3.4754 -0.2533 -1.8752 C.3 1 UNL1 0.0407 3 C 4.1292 -1.4153 -1.0991 C.3 1 UNL1 0.0644 4 C 4.9864 -0.8547 0.0632 C.3 1 UNL1 0.0563 5 C 4.1314 0.0659 0.9435 C.3 1 UNL1 -0.0338 6 C 0.7618 0.6937 0.3804 C.3 1 UNL1 0.0695 7 C 0.2044 -0.3361 1.3951 C.3 1 UNL1 0.1129 8 C -0.3768 -1.5304 0.6167 C.3 1 UNL1 0.0431 9 C -1.4359 -1.0094 -0.3872 C.3 1 UNL1 0.2495 10 C -0.4036 1.1037 -0.5472 C.3 1 UNL1 -0.0241 11 C -3.7555 -0.4695 -0.0467 C.3 1 UNL1 0.0447 12 C -4.4919 0.7065 0.6446 C.3 1 UNL1 0.1061 13 C -4.4027 -1.7779 0.4742 C.3 1 UNL1 0.0238 14 C -3.7039 2.0232 0.5703 C.3 1 UNL1 -0.0239 15 H 1.6789 -0.9230 -2.3604 H 1 UNL1 0.3281 16 H 5.8141 0.7769 -0.7060 H 1 UNL1 0.3330 17 H 5.7809 -1.6778 -2.1459 H 1 UNL1 0.3275 18 H -3.6094 3.1870 -1.0371 H 1 UNL1 0.3464 19 H -5.6305 1.2162 -0.8912 H 1 UNL1 0.3379 20 H 1.0366 -1.5427 2.7102 H 1 UNL1 0.3427 21 H -3.0677 -1.8998 1.9293 H 1 UNL1 0.3520 22 H -1.4661 -3.1052 1.1405 H 1 UNL1 0.3568 23 O -2.9366 -3.6277 -0.1920 O.2 1 UNL1 -0.5452 24 O -4.6217 4.1991 0.5495 O.2 1 UNL1 -0.4147 25 O 5.2901 1.8807 2.1400 O.2 1 UNL1 -0.4608 26 O -0.1507 2.0003 -2.8287 O.2 1 UNL1 -0.4233 27 O 2.5363 -0.7225 -2.8013 O.3 1 UNL1 -0.5033 28 O 6.0717 -0.1495 -0.4929 O.3 1 UNL1 -0.5447 29 O 4.9494 -2.1705 -1.9463 O.3 1 UNL1 -0.5132 30 O -4.8349 -3.2626 -1.3028 O.3 1 UNL1 -0.5367 31 O -3.4174 2.2457 -0.7912 O.3 1 UNL1 -0.5399 32 O -5.7404 0.8582 0.0224 O.3 1 UNL1 -0.5412 33 O 1.2887 -0.7410 2.1945 O.3 1 UNL1 -0.5502 34 O -4.0567 -1.9941 1.8102 O.3 1 UNL1 -0.5074 35 O -0.9865 -2.3570 1.5801 O.3 1 UNL1 -0.5761 36 O 5.3389 -0.2124 2.9153 O.3 1 UNL1 -0.5667 37 O 0.5825 3.1448 -1.0564 O.3 1 UNL1 -0.5891 38 C 4.9666 0.7351 2.0121 C.2 1 UNL1 0.6234 39 C -3.9439 -2.9797 -0.3326 C.2 1 UNL1 0.6066 40 C -0.0022 2.0595 -1.6453 C.2 1 UNL1 0.6103 41 O 1.7110 -0.0186 -0.3845 O.3 1 UNL1 -0.4402 42 O -2.4309 -0.4399 0.4408 O.3 1 UNL1 -0.4539 43 H -4.6023 -4.0521 -1.8574 H 1 UNL1 0.3646 44 H 5.9098 0.1384 3.6430 H 1 UNL1 0.3599 45 H 0.8276 3.8619 -1.6912 H 1 UNL1 0.3649 46 C -4.5245 3.1644 1.1600 C.2 1 UNL1 0.3000 47 O 3.6471 1.1383 0.1456 O.3 1 UNL1 -0.4010 48 O -0.9021 -0.0346 -1.2356 O.3 1 UNL1 -0.3604 49 H 2.4825 1.6961 -1.3390 H 1 UNL1 0.1551 50 H -3.7896 -0.3668 -1.1523 H 1 UNL1 0.1664 51 H 4.2214 0.2717 -2.5154 H 1 UNL1 0.1633 52 H 3.3695 -2.1509 -0.7526 H 1 UNL1 0.1634 53 H 5.4751 -1.6725 0.6427 H 1 UNL1 0.1789 54 H 3.2652 -0.4786 1.4088 H 1 UNL1 0.2125 55 H 1.2286 1.5649 0.8935 H 1 UNL1 0.1782 56 H -0.5591 0.1233 2.0645 H 1 UNL1 0.1442 57 H 0.4208 -2.1063 0.0935 H 1 UNL1 0.1654 58 H -1.8159 -1.7690 -1.1005 H 1 UNL1 0.1560 59 H -1.2362 1.5737 0.0398 H 1 UNL1 0.1822 60 H -4.7531 0.4494 1.7016 H 1 UNL1 0.1717 61 H -5.5234 -1.7043 0.4852 H 1 UNL1 0.2038 62 H -2.7221 1.9359 1.0989 H 1 UNL1 0.1640 63 H -4.9991 3.0112 2.1335 H 1 UNL1 0.1316 @BOND 1 26 40 2 2 27 15 1 3 27 2 1 4 51 2 1 5 17 29 1 6 29 3 1 7 2 3 1 8 2 1 1 9 43 30 1 10 45 37 1 11 40 37 1 12 40 10 1 13 49 1 1 14 30 39 1 15 48 10 1 16 48 9 1 17 50 11 1 18 58 9 1 19 3 52 1 20 3 4 1 21 18 31 1 22 19 32 1 23 1 41 1 24 1 47 1 25 31 14 1 26 16 28 1 27 10 59 1 28 10 6 1 29 28 4 1 30 9 42 1 31 9 8 1 32 41 6 1 33 39 23 2 34 39 13 1 35 11 42 1 36 11 13 1 37 11 12 1 38 32 12 1 39 4 53 1 40 4 5 1 41 57 8 1 42 47 5 1 43 6 55 1 44 6 7 1 45 13 61 1 46 13 34 1 47 24 46 2 48 14 12 1 49 14 62 1 50 14 46 1 51 8 7 1 52 8 35 1 53 12 60 1 54 5 54 1 55 5 38 1 56 22 35 1 57 46 63 1 58 7 56 1 59 7 33 1 60 34 21 1 61 38 25 2 62 38 36 1 63 33 20 1 64 36 44 1