@MOLECULE (1r,4r,5r)-1,4,5-trihydroxy-3-[(2-methyl-2-propanyl)carbamoyl]-2-cyclohexene-1-carboxylic acid 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7811 -1.8246 0.4626 C.2 1 UNL111111111 0.0925 2 C -2.1497 -0.6772 -0.3420 C.3 1 UNL111111111 0.3881 3 O -2.3861 -3.0090 -0.0777 O.3 1 UNL111111111 -0.4778 4 C -2.8518 0.6387 -0.0150 C.3 1 UNL111111111 -0.2151 5 O -3.4934 -1.7804 1.4229 O.2 1 UNL111111111 -0.2711 6 C -1.9744 1.8261 -0.4177 C.3 1 UNL111111111 -0.0865 7 O -2.6777 2.9694 0.0206 O.3 1 UNL111111111 -0.4387 8 C -0.6171 1.7604 0.3236 C.3 1 UNL111111111 -0.4417 9 O 0.1341 2.8053 -0.2497 O.3 1 UNL111111111 -0.3301 10 C 0.0396 0.4162 0.1439 C.2 1 UNL111111111 0.2582 11 C -0.6627 -0.6934 -0.0983 C.2 1 UNL111111111 -0.4802 12 C 1.5263 0.4376 0.3260 C.2 1 UNL111111111 0.2627 13 N 2.2456 -0.6011 -0.2060 N.am 1 UNL111111111 -0.7448 14 C 3.7274 -0.6767 -0.1052 C.3 1 UNL111111111 0.9610 15 C 4.1602 -2.0057 -0.7566 C.3 1 UNL111111111 -1.0185 16 C 4.3535 0.5051 -0.8606 C.3 1 UNL111111111 -1.1030 17 C 4.1489 -0.6613 1.3711 C.3 1 UNL111111111 -1.0422 18 O 2.0677 1.3567 0.9237 O.2 1 UNL111111111 -0.3438 19 O -2.4004 -0.8940 -1.7110 O.3 1 UNL111111111 -0.4372 20 H -2.7778 -3.8035 0.3599 H 1 UNL111111111 0.3803 21 H -3.8251 0.6999 -0.5517 H 1 UNL111111111 0.1767 22 H -3.1167 0.7029 1.0626 H 1 UNL111111111 0.2100 23 H -1.8277 1.8957 -1.5188 H 1 UNL111111111 0.2113 24 H -2.1130 3.7661 -0.0980 H 1 UNL111111111 0.3472 25 H -0.7434 1.9775 1.4151 H 1 UNL111111111 0.2505 26 H 1.0372 2.8263 0.1565 H 1 UNL111111111 0.3084 27 H -0.2108 -1.6826 -0.1734 H 1 UNL111111111 0.2889 28 H 1.7895 -1.3254 -0.7374 H 1 UNL111111111 0.3694 29 H 3.8897 -2.0518 -1.8167 H 1 UNL111111111 0.2775 30 H 5.2495 -2.1217 -0.6989 H 1 UNL111111111 0.2800 31 H 3.7188 -2.8703 -0.2496 H 1 UNL111111111 0.2700 32 H 4.0621 1.4632 -0.4037 H 1 UNL111111111 0.3249 33 H 5.4463 0.4538 -0.8396 H 1 UNL111111111 0.2922 34 H 4.0348 0.5345 -1.9073 H 1 UNL111111111 0.2879 35 H 3.6439 -1.4432 1.9467 H 1 UNL111111111 0.2759 36 H 5.2282 -0.8050 1.4764 H 1 UNL111111111 0.2791 37 H 3.8995 0.3014 1.8453 H 1 UNL111111111 0.2994 38 H -2.0577 -1.7711 -2.0024 H 1 UNL111111111 0.3387 @BOND 1 1 3 1 2 2 1 1 3 2 19 1 4 3 20 1 5 4 2 1 6 4 21 1 7 4 22 1 8 5 1 2 9 6 4 1 10 6 23 1 11 7 6 1 12 7 24 1 13 8 6 1 14 8 10 1 15 8 25 1 16 9 8 1 17 9 26 1 18 10 12 1 19 10 11 2 20 11 2 1 21 11 27 1 22 12 13 am 23 13 14 1 24 13 28 1 25 14 17 1 26 15 14 1 27 15 29 1 28 15 30 1 29 15 31 1 30 16 14 1 31 16 32 1 32 16 33 1 33 16 34 1 34 17 35 1 35 17 36 1 36 17 37 1 37 18 12 2 38 19 38 1