@MOLECULE (1s,5s,8as,8br)-1-((1r)-1-hydroxyethyl)-5-methoxy-2-oxo-1,2,5,6,7,8,8a,8b-octahydroazeto[2,1-a]isoindole-4-carboxylic acid 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1313 1.2939 0.8683 O.3 1 UNL1111111111 -0.3800 2 O 2.1310 -2.0652 -1.2376 O.2 1 UNL1111111111 -0.3927 3 O 3.7137 -0.0112 1.3591 O.3 1 UNL1111111111 -0.5532 4 O -0.5788 -3.3858 0.2032 O.3 1 UNL1111111111 -0.4769 5 O -2.4123 -2.4341 -0.6353 O.2 1 UNL1111111111 -0.5245 6 N 0.7631 -0.9992 0.4368 N.am 1 UNL1111111111 -0.4336 7 C 1.1300 0.4784 0.6534 C.3 1 UNL1111111111 0.0267 8 C -0.1604 1.2766 0.3724 C.3 1 UNL1111111111 -0.1530 9 C 2.2484 0.3334 -0.4258 C.3 1 UNL1111111111 -0.2890 10 C -1.1756 0.1920 0.0662 C.2 1 UNL1111111111 -0.0232 11 C -0.1284 2.2690 -0.7924 C.3 1 UNL1111111111 -0.2675 12 C 1.7956 -1.1427 -0.5755 C.2 1 UNL1111111111 0.5857 13 C -0.6169 -1.0408 0.0855 C.2 1 UNL1111111111 -0.0206 14 C -2.5689 0.6147 -0.2483 C.3 1 UNL1111111111 0.0959 15 C -1.5475 2.8105 -1.0283 C.3 1 UNL1111111111 -0.2592 16 C 3.6801 0.5288 0.0495 C.3 1 UNL1111111111 0.1838 17 C -2.5319 1.6815 -1.3610 C.3 1 UNL1111111111 -0.2846 18 C -1.3053 -2.3111 -0.1641 C.2 1 UNL1111111111 0.6414 19 C 4.0612 2.0083 0.0937 C.3 1 UNL1111111111 -0.5034 20 C -3.4931 0.4270 1.9279 C.3 1 UNL1111111111 -0.2062 21 H 1.5193 0.6360 1.6774 H 1 UNL1111111111 0.1835 22 H -0.4711 1.8186 1.3015 H 1 UNL1111111111 0.1750 23 H 2.0637 0.9074 -1.3507 H 1 UNL1111111111 0.1742 24 H 0.2416 1.7841 -1.7152 H 1 UNL1111111111 0.1418 25 H 0.5682 3.0976 -0.5722 H 1 UNL1111111111 0.1388 26 H -3.2248 -0.2431 -0.5346 H 1 UNL1111111111 0.1586 27 H -1.9003 3.3490 -0.1254 H 1 UNL1111111111 0.1528 28 H -1.5382 3.5557 -1.8443 H 1 UNL1111111111 0.1348 29 H 4.3858 -0.0578 -0.5864 H 1 UNL1111111111 0.1287 30 H -3.5501 2.0981 -1.4921 H 1 UNL1111111111 0.1554 31 H -2.2641 1.1996 -2.3196 H 1 UNL1111111111 0.1495 32 H 3.3913 2.5668 0.7605 H 1 UNL1111111111 0.1645 33 H 5.0802 2.1488 0.4707 H 1 UNL1111111111 0.1523 34 H 4.0113 2.4720 -0.8969 H 1 UNL1111111111 0.1556 35 H 4.6136 0.0367 1.7334 H 1 UNL1111111111 0.3184 36 H -2.6142 -0.0822 2.3360 H 1 UNL1111111111 0.1289 37 H -4.2467 -0.2983 1.6037 H 1 UNL1111111111 0.1308 38 H -3.9182 1.1128 2.6709 H 1 UNL1111111111 0.1442 39 H -1.0443 -4.2438 0.0101 H 1 UNL1111111111 0.3463 @BOND 1 1 14 1 2 1 20 1 3 2 12 2 4 3 16 1 5 3 35 1 6 4 18 1 7 4 39 1 8 5 18 2 9 6 7 1 10 6 12 am 11 6 13 1 12 7 8 1 13 7 9 1 14 7 21 1 15 8 10 1 16 8 11 1 17 8 22 1 18 9 12 1 19 9 16 1 20 9 23 1 21 10 13 2 22 10 14 1 23 11 15 1 24 11 24 1 25 11 25 1 26 13 18 1 27 14 17 1 28 14 26 1 29 15 17 1 30 15 27 1 31 15 28 1 32 16 19 1 33 16 29 1 34 17 30 1 35 17 31 1 36 19 32 1 37 19 33 1 38 19 34 1 39 20 36 1 40 20 37 1 41 20 38 1