@MOLECULE (1r,4s,7as)-4-methoxy-1-[(2e)-1-oxo-2-buten-2-yl]-2,4,5,6,7,7a-hexahydro-1h-isoindole-3-carboxylic acid 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.8266 1.4729 -1.5066 C.3 1 UNL1111111111 -0.8350 2 C -3.6946 0.5979 -0.3138 C.2 1 UNL1111111111 -0.0824 3 C -2.5961 -0.1134 -0.0199 C.2 1 UNL1111111111 0.0394 4 C -2.6099 -0.9706 1.1904 C.2 1 UNL1111111111 0.0270 5 O -2.2966 -2.1367 1.1665 O.2 1 UNL1111111111 -0.2819 6 C -1.3583 -0.0798 -0.8682 C.3 1 UNL1111111111 -0.2319 7 N -0.5686 -1.3495 -0.8833 N.pl3 1 UNL1111111111 -0.7540 8 CA 0.6865 -1.0722 -0.2786 C.2 1 UNL1111111111 0.4702 9 C 1.6433 -2.1567 -0.0354 C.2 1 UNL1111111111 0.1704 10 O 2.8153 -2.0529 0.2322 O.2 1 UNL1111111111 -0.3205 11 OXT 1.0566 -3.3756 -0.1189 O.3 1 UNL1111111111 -0.4360 12 C 0.8939 0.2448 -0.0578 C.2 1 UNL1111111111 -0.2937 13 C -0.3392 1.0336 -0.4189 C.3 1 UNL1111111111 0.0735 14 C -0.7556 1.9020 0.7707 C.3 1 UNL1111111111 -0.5222 15 C 0.4355 2.7776 1.1896 C.3 1 UNL1111111111 -0.2333 16 C 1.6350 1.9195 1.6123 C.3 1 UNL1111111111 -0.4813 17 C 2.0757 0.9642 0.4847 C.3 1 UNL1111111111 -0.1330 18 O 2.6224 1.8300 -0.5050 O.3 1 UNL1111111111 -0.0064 19 C 3.2941 1.1388 -1.5425 C.3 1 UNL1111111111 -0.8107 20 H -2.9744 2.1625 -1.6119 H 1 UNL1111111111 0.2541 21 H -3.8724 0.8778 -2.4346 H 1 UNL1111111111 0.2741 22 H -4.7354 2.0892 -1.4789 H 1 UNL1111111111 0.2569 23 H -4.5809 0.5570 0.3244 H 1 UNL1111111111 0.2061 24 H -2.9394 -0.5039 2.1302 H 1 UNL1111111111 0.1413 25 H -1.6450 0.0925 -1.9418 H 1 UNL1111111111 0.2468 26 H -1.0609 -2.1687 -0.5251 H 1 UNL1111111111 0.5228 27 HXT 1.6881 -4.1224 0.0446 H 1 UNL1111111111 0.3683 28 H -0.1139 1.6916 -1.2924 H 1 UNL1111111111 0.1730 29 H -1.6234 2.5316 0.5069 H 1 UNL1111111111 0.1783 30 H -1.0747 1.2726 1.6217 H 1 UNL1111111111 0.2485 31 H 0.7339 3.4350 0.3484 H 1 UNL1111111111 0.1908 32 H 0.1408 3.4494 2.0156 H 1 UNL1111111111 0.1433 33 H 2.4877 2.5732 1.8819 H 1 UNL1111111111 0.2122 34 H 1.3906 1.3293 2.5142 H 1 UNL1111111111 0.2329 35 H 2.8721 0.2653 0.8388 H 1 UNL1111111111 0.2022 36 H 4.1121 0.5282 -1.1453 H 1 UNL1111111111 0.2612 37 H 2.5945 0.5194 -2.1131 H 1 UNL1111111111 0.2508 38 H 3.6878 1.9499 -2.1653 H 1 UNL1111111111 0.2780 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 2 6 2 23 1 7 3 4 1 8 3 6 1 9 4 5 2 10 4 24 1 11 6 13 1 12 6 7 1 13 6 25 1 14 7 8 1 15 7 26 1 16 8 12 2 17 8 9 1 18 9 10 2 19 9 11 1 20 11 27 1 21 12 17 1 22 12 13 1 23 13 14 1 24 13 28 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 31 1 30 15 32 1 31 16 17 1 32 16 33 1 33 16 34 1 34 17 18 1 35 17 35 1 36 18 19 1 37 19 36 1 38 19 37 1 39 19 38 1