@MOLECULE (2r,3r,4r,5r)-2-[5-(cyanoamino)-1,3,4-thiadiazol-3-ium-3-yl]-4-hydroxy-5-(hydroxymethyl)tetrahydro-3-furanolate (non-preferred name) 27 27 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -3.0085 -2.0387 0.3825 S.3 1 UNL1 0.2543 2 O 1.2594 0.0347 -0.6084 O.3 1 UNL1 -0.3335 3 O 4.1682 0.0611 1.1962 O.3 1 UNL1 -0.5296 4 O 4.0080 -1.5268 -0.9444 O.2 1 UNL1 -0.4417 5 O 0.3122 2.3352 0.9868 O.3 1 UNL1 -0.5439 6 N -0.5950 -1.2011 -0.0032 N.pl3 1 UNL1 0.2486 7 N -1.3636 -0.0494 -0.1340 N.2 1 UNL1 -0.3988 8 N -3.6435 0.6324 -0.1387 N.pl3 1 UNL1 -0.4010 9 N -3.0724 2.9908 -0.8243 N.1 1 UNL1 -0.1889 10 C 3.4997 0.5538 0.0630 C.3 1 UNL1 -0.0057 11 C 3.6381 -0.3939 -1.1270 C.2 1 UNL1 0.3284 12 C 2.0069 0.7280 0.4120 C.3 1 UNL1 0.0070 13 C 0.7137 -1.1384 -0.1939 C.3 1 UNL1 -0.0523 14 C 1.5309 2.1841 0.3014 C.3 1 UNL1 -0.0176 15 C -1.3126 -2.3246 0.2988 C.3 1 UNL1 -0.5855 16 C -2.6615 -0.3173 0.0233 C.2 1 UNL1 0.2423 17 C -3.3120 1.9083 -0.4901 C.1 1 UNL1 0.2237 18 H 4.0066 1.5270 -0.1312 H 1 UNL1 0.1623 19 H 3.3873 -0.0112 -2.1203 H 1 UNL1 0.1319 20 H 1.7942 0.3249 1.4276 H 1 UNL1 0.1718 21 H 1.3634 -1.9972 -0.1058 H 1 UNL1 0.1984 22 H 1.4007 2.4945 -0.7523 H 1 UNL1 0.1350 23 H 2.2099 2.8815 0.8284 H 1 UNL1 0.1523 24 H 4.2476 -0.9236 1.1533 H 1 UNL1 0.3369 25 H -0.8608 -3.2837 0.4558 H 1 UNL1 0.2174 26 H -0.3622 1.7327 0.5992 H 1 UNL1 0.3361 27 H -4.5757 0.4786 0.2523 H 1 UNL1 0.3520 @BOND 1 19 11 1 2 11 4 2 3 11 10 1 4 9 17 3 5 22 14 1 6 2 13 1 7 2 12 1 8 17 8 1 9 13 21 1 10 13 6 1 11 8 16 1 12 8 27 1 13 7 6 1 14 7 16 2 15 18 10 1 16 6 15 1 17 16 1 1 18 10 12 1 19 10 3 1 20 15 1 1 21 15 25 1 22 14 12 1 23 14 23 1 24 14 5 1 25 12 20 1 26 26 5 1 27 24 3 1