@MOLECULE (1e,2s)-1-{(2e)-2-[(2s)-2,6-dicarboxy-2,3-dihydro-4(1h)-pyridinylidene]ethylidene}-5-(beta-d-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1h-indolium-2-carboxylate 65 67 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.5959 -0.4765 0.2433 O.3 1 UNL1 -0.4490 2 O -4.3731 0.9030 -1.5055 O.3 1 UNL1 -0.3157 3 O -8.4823 -0.9147 -0.9164 O.3 1 UNL1 -0.5558 4 O -7.4671 -2.4198 1.3543 O.3 1 UNL1 -0.5376 5 O -7.1513 1.7340 -0.9281 O.3 1 UNL1 -0.5507 6 O -3.6159 -1.8449 2.6556 O.3 1 UNL1 -0.5375 7 O -2.6983 -1.1000 -2.0650 O.3 1 UNL1 -0.4021 8 O 0.8502 0.7549 2.8849 O.2 1 UNL1 -0.3237 9 O 2.6062 2.2956 2.9230 O.2 1 UNL1 -0.3361 10 O 8.4889 1.8202 -0.4643 O.3 1 UNL1 -0.5541 11 OXT 8.9944 -0.1696 0.4132 O.2 1 UNL1 -0.4959 12 OXT 6.4019 -3.8923 -0.1995 O.3 1 UNL1 -0.5567 13 O 4.2676 -3.8915 -0.8434 O.2 1 UNL1 -0.4964 14 N 1.0028 1.7445 -0.4107 N.pl3 1 UNL1 0.1484 15 N 6.6848 -1.2904 -0.7069 N.pl3 1 UNL1 -0.4885 16 C -7.4555 -0.4694 -0.0534 C.3 1 UNL1 0.0427 17 C -6.6591 -1.6655 0.4886 C.3 1 UNL1 0.0354 18 C -6.5819 0.4404 -0.9358 C.3 1 UNL1 0.0622 19 C -5.3937 -1.1508 1.1939 C.3 1 UNL1 0.0188 20 C -5.1725 0.6706 -0.3514 C.3 1 UNL1 0.2855 21 C 0.9705 2.9959 0.0682 C.3 1 UNL1 -0.3185 22 C -0.4266 3.5571 0.0702 C.3 1 UNL1 -0.2428 23 C -1.2264 2.4072 -0.4695 C.ar 1 UNL1 -0.0373 24 C -0.3442 1.3460 -0.7658 C.ar 1 UNL1 0.0670 25 C -4.4979 -2.3088 1.6619 C.3 1 UNL1 -0.0126 26 C -3.0434 1.0589 -1.2064 C.ar 1 UNL1 0.1463 27 C -2.5866 2.2677 -0.6827 C.ar 1 UNL1 -0.1791 28 C -0.7758 0.1437 -1.3070 C.ar 1 UNL1 -0.2781 29 C -2.1499 0.0139 -1.5310 C.ar 1 UNL1 0.2296 30 C 2.0443 0.9098 -0.5242 C.2 1 UNL1 -0.3618 31 C 1.7246 1.5282 2.8985 C.1 1 UNL1 0.6593 32 C 3.3799 1.2791 -0.1688 C.2 1 UNL1 -0.0953 33 C 4.4059 0.4025 -0.0771 C.3 1 UNL1 -0.0618 34 C 5.7865 0.8636 0.2901 C.3 1 UNL1 -0.2980 35 CA 6.8099 0.1782 -0.6419 C.3 1 UNL1 0.0065 36 C 4.2921 -1.0241 -0.2829 C.2 1 UNL1 -0.1839 37 CA 5.3935 -1.7890 -0.4715 C.2 1 UNL1 0.0503 38 C 8.2056 0.5301 -0.1636 C.2 1 UNL1 0.6020 39 C 5.2509 -3.2612 -0.5521 C.2 1 UNL1 0.6334 40 H -7.9405 0.1139 0.7632 H 1 UNL1 0.1443 41 H -6.4174 -2.3951 -0.3218 H 1 UNL1 0.1790 42 H -6.5290 0.0561 -1.9831 H 1 UNL1 0.1730 43 H -5.6263 -0.4645 2.0374 H 1 UNL1 0.1415 44 H -5.1094 1.5218 0.3562 H 1 UNL1 0.1385 45 H 1.8220 3.5503 0.3989 H 1 UNL1 0.1847 46 H -0.7518 3.8607 1.0846 H 1 UNL1 0.1706 47 H -0.5103 4.4610 -0.5669 H 1 UNL1 0.1733 48 H -3.9307 -2.7499 0.8218 H 1 UNL1 0.1390 49 H -5.0872 -3.0942 2.1756 H 1 UNL1 0.1608 50 H -3.2871 3.0712 -0.4599 H 1 UNL1 0.1835 51 H -0.0856 -0.6631 -1.5415 H 1 UNL1 0.1880 52 H -8.9014 -1.7263 -0.5506 H 1 UNL1 0.3378 53 H -7.6633 -1.9385 2.1855 H 1 UNL1 0.3192 54 H -8.0032 1.7264 -1.4188 H 1 UNL1 0.3376 55 H 1.8694 -0.0897 -0.9133 H 1 UNL1 0.1834 56 H 3.5610 2.3399 0.0332 H 1 UNL1 0.1485 57 H -2.9536 -1.2342 2.2660 H 1 UNL1 0.3251 58 H 5.9885 0.6117 1.3530 H 1 UNL1 0.1638 59 H 5.8935 1.9642 0.2139 H 1 UNL1 0.1652 60 HA 6.6593 0.5595 -1.6953 H 1 UNL1 0.1917 61 H 3.2977 -1.4702 -0.2611 H 1 UNL1 0.1749 62 H -2.0047 -1.7756 -2.2888 H 1 UNL1 0.3202 63 H 7.4412 -1.8041 -0.2438 H 1 UNL1 0.3193 64 H 9.3934 2.1057 -0.1756 H 1 UNL1 0.3597 65 HXT 6.3420 -4.8785 -0.2511 H 1 UNL1 0.3588 @BOND 1 62 7 1 2 7 29 1 3 42 18 1 4 60 35 1 5 51 28 1 6 29 28 ar 7 29 26 ar 8 2 26 1 9 2 20 1 10 54 5 1 11 28 24 ar 12 26 27 ar 13 18 5 1 14 18 20 1 15 18 16 1 16 3 52 1 17 3 16 1 18 55 30 1 19 13 39 2 20 24 23 ar 21 24 14 1 22 15 35 1 23 15 37 1 24 15 63 1 25 27 23 ar 26 27 50 1 27 35 38 1 28 35 34 1 29 47 22 1 30 39 37 1 31 39 12 1 32 30 14 1 33 30 32 2 34 37 36 2 35 23 22 1 36 10 64 1 37 10 38 1 38 14 21 1 39 20 1 1 40 20 44 1 41 41 17 1 42 36 61 1 43 36 33 1 44 65 12 1 45 32 33 1 46 32 56 1 47 38 11 2 48 33 34 1 49 16 17 1 50 16 40 1 51 21 22 1 52 21 45 1 53 22 46 1 54 59 34 1 55 1 19 1 56 34 58 1 57 17 19 1 58 17 4 1 59 48 25 1 60 19 25 1 61 19 43 1 62 4 53 1 63 25 49 1 64 25 6 1 65 57 6 1 66 8 31 2 67 31 9 2