@MOLECULE (1S,2S,4S,8S,8aS)-4-oxido-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1,2,8-triol 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.9822 -1.1166 -1.5723 O.3 1 UNL11111111 -0.4552 2 O 1.7703 2.2249 -0.0847 O.3 1 UNL11111111 -0.5234 3 O -2.4339 1.0062 -0.7644 O.3 1 UNL11111111 -0.4280 4 O 2.5776 -0.8920 0.9765 O.3 1 UNL11111111 -0.4309 5 N -0.1493 -0.8177 -0.6098 N.4 1 UNL11111111 0.0282 6 C -0.1039 0.7057 -0.4409 C.3 1 UNL11111111 -0.6564 7 C 1.2197 0.9911 0.2724 C.3 1 UNL11111111 0.2812 8 C 1.2937 -1.1658 -0.9645 C.3 1 UNL11111111 -0.4429 9 C -1.4193 1.2114 0.1850 C.3 1 UNL11111111 -0.0188 10 C 2.1599 -0.1787 -0.1655 C.3 1 UNL11111111 -0.0679 11 C -0.5302 -1.5427 0.6689 C.3 1 UNL11111111 -0.3461 12 C -1.7804 0.4774 1.4839 C.3 1 UNL11111111 -0.4689 13 C -1.8584 -1.0252 1.2190 C.3 1 UNL11111111 -0.4346 14 H -0.0713 1.1366 -1.4841 H 1 UNL11111111 0.3228 15 H 1.1328 1.0663 1.3780 H 1 UNL11111111 0.1956 16 H 1.4232 -1.0677 -2.0615 H 1 UNL11111111 0.2745 17 H 1.5197 -2.2211 -0.7156 H 1 UNL11111111 0.2797 18 H -1.3916 2.3148 0.3307 H 1 UNL11111111 0.2257 19 H 3.0434 0.1834 -0.7262 H 1 UNL11111111 0.1442 20 H 0.2849 -1.4256 1.4146 H 1 UNL11111111 0.2899 21 H -0.6168 -2.6249 0.4215 H 1 UNL11111111 0.2427 22 H -2.7634 0.8488 1.8396 H 1 UNL11111111 0.2345 23 H -1.0551 0.7092 2.2815 H 1 UNL11111111 0.2184 24 H -2.1258 -1.5757 2.1395 H 1 UNL11111111 0.2108 25 H -2.6741 -1.2370 0.4899 H 1 UNL11111111 0.2445 26 H 1.7432 2.3789 -1.0532 H 1 UNL11111111 0.3625 27 H -2.2616 0.1330 -1.2434 H 1 UNL11111111 0.4154 28 H 3.2401 -0.3827 1.4876 H 1 UNL11111111 0.3026 @BOND 1 16 8 1 2 1 5 1 3 14 6 1 4 27 3 1 5 26 2 1 6 8 17 1 7 8 5 1 8 8 10 1 9 3 9 1 10 19 10 1 11 5 6 1 12 5 11 1 13 6 9 1 14 6 7 1 15 10 7 1 16 10 4 1 17 2 7 1 18 9 18 1 19 9 12 1 20 7 15 1 21 21 11 1 22 25 13 1 23 11 13 1 24 11 20 1 25 4 28 1 26 13 12 1 27 13 24 1 28 12 22 1 29 12 23 1