@MOLECULE 2-{[(5s)-5-{(1r,2r)-2-methoxy-1-[(1-methyl-l-prolyl)amino]propyl}-alpha-l-xylopyranosyl]thio}ethyl salicylate 72 74 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.9308 -1.4216 -1.3767 C.3 1 UNL1 0.0180 2 C 3.4042 -1.6647 -0.9915 C.3 1 UNL1 0.0786 3 C 2.5118 -3.0983 0.9320 C.3 1 UNL1 0.0581 4 C 3.6475 -2.1636 0.4498 C.3 1 UNL1 0.0610 5 C 1.5455 0.0775 -1.3990 C.3 1 UNL1 0.0006 6 C 1.1999 -2.3342 0.7310 C.3 1 UNL1 -0.0127 7 C 2.7592 2.6541 1.1739 C.3 1 UNL1 -0.0280 8 C 0.0143 0.2044 -1.6776 C.3 1 UNL1 0.1231 9 C -4.1909 1.5108 -0.6340 C.ar 1 UNL1 0.0065 10 C -6.9810 1.4129 -0.3137 C.ar 1 UNL1 -0.2883 11 C -5.0121 2.3252 -1.3939 C.ar 1 UNL1 -0.2624 12 C -6.4066 2.2735 -1.2301 C.ar 1 UNL1 -0.0184 13 C -1.6468 -2.2720 0.8336 C.3 1 UNL1 -0.3752 14 C -1.6795 -0.9365 1.5617 C.3 1 UNL1 -0.0040 15 C 5.0141 1.9700 0.4129 C.3 1 UNL1 -0.2913 16 C -0.4281 1.6530 -1.8484 C.3 1 UNL1 -0.4708 17 C -1.1624 -1.3913 -3.0019 C.3 1 UNL1 -0.1931 18 H 2.1394 0.1746 0.6335 H 1 UNL1 0.3230 19 H 1.8822 -4.2569 -0.5517 H 1 UNL1 0.3426 20 H 3.6519 -3.5216 -1.6446 H 1 UNL1 0.3298 21 H 4.0759 -1.1769 2.1300 H 1 UNL1 0.3414 22 H -6.1002 -0.8056 1.8262 H 1 UNL1 0.3762 23 C -4.7435 0.6212 0.3018 C.ar 1 UNL1 -0.3437 24 C -6.1414 0.5828 0.4525 C.ar 1 UNL1 0.3823 25 O 2.3063 2.7259 -1.2114 O.2 1 UNL1 -0.5284 26 O -4.3020 -1.0788 1.9170 O.2 1 UNL1 -0.5740 27 C 4.5365 4.2799 1.1277 C.3 1 UNL1 -0.1098 28 C 2.1241 4.0533 1.3308 C.3 1 UNL1 -0.2742 29 C 3.2139 5.0160 0.8362 C.3 1 UNL1 -0.2875 30 O 2.5872 -4.2621 0.1418 O.3 1 UNL1 -0.5457 31 O 3.9494 -2.6126 -1.8788 O.3 1 UNL1 -0.5381 32 O 3.6444 -1.0120 1.2682 O.3 1 UNL1 -0.5872 33 O -6.7622 -0.2299 1.3177 O.3 1 UNL1 -0.4655 34 C 2.3305 2.0802 -0.1862 C.2 1 UNL1 0.5466 35 C -3.9093 -0.2575 1.1078 C.2 1 UNL1 0.6440 36 O -2.5900 -0.0775 0.8680 O.3 1 UNL1 -0.4084 37 O -0.1354 -0.4233 -2.9477 O.3 1 UNL1 -0.4053 38 O 0.9868 -2.1930 -0.6532 O.3 1 UNL1 -0.4100 39 N 1.8973 0.7628 -0.1535 N.am 1 UNL1 -0.6249 40 N 4.2263 2.8332 1.3099 N.3 1 UNL1 -0.4097 41 S -0.2398 -3.3170 1.3286 S.3 1 UNL1 0.0060 42 H 1.7514 -1.8333 -2.4134 H 1 UNL1 0.1934 43 H 4.0211 -0.7533 -1.1957 H 1 UNL1 0.1753 44 H 2.6756 -3.4492 1.9735 H 1 UNL1 0.1557 45 H 4.6367 -2.6708 0.5112 H 1 UNL1 0.1523 46 H 2.0867 0.5659 -2.2629 H 1 UNL1 0.1832 47 H 1.2210 -1.3431 1.2337 H 1 UNL1 0.1535 48 H 2.4482 1.9759 2.0071 H 1 UNL1 0.1522 49 H -0.5713 -0.3071 -0.8878 H 1 UNL1 0.1299 50 H 5.2840 4.4631 0.3351 H 1 UNL1 0.1281 51 H 4.9811 4.6204 2.0877 H 1 UNL1 0.1409 52 H -3.1032 1.5524 -0.7579 H 1 UNL1 0.1718 53 H 4.8916 2.1889 -0.6606 H 1 UNL1 0.1384 54 H 6.0810 2.0817 0.6697 H 1 UNL1 0.1469 55 H 4.7460 0.9139 0.5927 H 1 UNL1 0.1567 56 H 1.1920 4.1558 0.7520 H 1 UNL1 0.1539 57 H 1.8714 4.2471 2.3867 H 1 UNL1 0.1434 58 H 3.1644 5.9940 1.3336 H 1 UNL1 0.1392 59 H 3.1003 5.1973 -0.2494 H 1 UNL1 0.1581 60 H -8.0574 1.3568 -0.1685 H 1 UNL1 0.1824 61 H -2.5704 -2.8540 1.0511 H 1 UNL1 0.1931 62 H -1.6389 -2.1153 -0.2656 H 1 UNL1 0.1827 63 H 0.2548 2.2044 -2.5128 H 1 UNL1 0.1765 64 H -1.4249 1.7054 -2.2981 H 1 UNL1 0.1469 65 H -0.4407 2.1850 -0.8916 H 1 UNL1 0.1525 66 H -1.9763 -1.0281 2.6239 H 1 UNL1 0.1549 67 H -0.7420 -0.3499 1.4800 H 1 UNL1 0.1506 68 H -0.9443 -2.2302 -2.3320 H 1 UNL1 0.1230 69 H -2.1353 -0.9450 -2.7752 H 1 UNL1 0.1221 70 H -1.1326 -1.7231 -4.0483 H 1 UNL1 0.1460 71 H -4.5830 3.0105 -2.1211 H 1 UNL1 0.1645 72 H -7.0401 2.9234 -1.8369 H 1 UNL1 0.1506 @BOND 1 70 17 1 2 17 37 1 3 17 69 1 4 17 68 1 5 37 8 1 6 63 16 1 7 42 1 1 8 64 16 1 9 46 5 1 10 71 11 1 11 31 20 1 12 31 2 1 13 16 8 1 14 16 65 1 15 72 12 1 16 8 5 1 17 8 49 1 18 5 1 1 19 5 39 1 20 11 12 ar 21 11 9 ar 22 1 2 1 23 1 38 1 24 12 10 ar 25 25 34 2 26 43 2 1 27 2 4 1 28 52 9 1 29 53 15 1 30 38 6 1 31 9 23 ar 32 19 30 1 33 10 60 1 34 10 24 ar 35 62 13 1 36 59 29 1 37 34 39 am 38 34 7 1 39 39 18 1 40 30 3 1 41 23 24 ar 42 23 35 1 43 50 27 1 44 15 55 1 45 15 54 1 46 15 40 1 47 4 45 1 48 4 3 1 49 4 32 1 50 24 33 1 51 6 3 1 52 6 47 1 53 6 41 1 54 56 28 1 55 13 61 1 56 13 41 1 57 13 14 1 58 29 27 1 59 29 28 1 60 29 58 1 61 36 35 1 62 36 14 1 63 3 44 1 64 35 26 2 65 27 40 1 66 27 51 1 67 7 40 1 68 7 28 1 69 7 48 1 70 32 21 1 71 33 22 1 72 28 57 1 73 67 14 1 74 14 66 1