@MOLECULE (1s,4r,7ar)-4-butoxy-1-[(2r)-1-oxo-2-butanyl]-2,4,5,6,7,7a-hexahydro-1h-isoindole-3-carboxylic acid 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.6750 -1.1373 -1.6932 C.3 1 UNL1111111111 -0.4384 2 C 5.8393 -0.2789 -0.7434 C.3 1 UNL1111111111 -0.2476 3 C 4.3775 -0.7351 -0.7464 C.3 1 UNL1111111111 -0.2931 4 C 3.5408 0.1288 0.2030 C.3 1 UNL1111111111 -0.0393 5 O 2.3112 -0.5815 0.2959 O.3 1 UNL1111111111 -0.4091 6 C 1.3496 0.0229 1.1533 C.3 1 UNL1111111111 0.1090 7 C 0.9867 -1.0453 2.2047 C.3 1 UNL1111111111 -0.2946 8 C 0.3550 -2.2655 1.5249 C.3 1 UNL1111111111 -0.2516 9 C -0.9257 -1.8819 0.7661 C.3 1 UNL1111111111 -0.2813 10 C -0.5977 -0.8464 -0.3120 C.3 1 UNL1111111111 -0.1353 11 C 0.1595 0.3035 0.3052 C.2 1 UNL1111111111 -0.0372 12 CA -0.4194 1.4767 -0.0286 C.2 1 UNL1111111111 -0.0214 13 C -0.0076 2.8131 0.4008 C.2 1 UNL1111111111 0.6488 14 O 1.0410 3.1442 0.8939 O.2 1 UNL1111111111 -0.5015 15 OXT -1.0055 3.7208 0.2230 O.3 1 UNL1111111111 -0.5544 16 N -1.4903 1.3220 -0.9514 N.pl3 1 UNL1111111111 -0.4916 17 C -1.8028 -0.1388 -1.0399 C.3 1 UNL1111111111 0.0380 18 C -3.1969 -0.4648 -0.4709 C.3 1 UNL1111111111 -0.2827 19 C -4.3168 0.2516 -1.2518 C.3 1 UNL1111111111 -0.2462 20 C -5.6267 0.2311 -0.4669 C.3 1 UNL1111111111 -0.4465 21 C -3.4872 -1.9478 -0.5900 C.2 1 UNL1111111111 0.3503 22 O -4.0378 -2.5566 0.2922 O.2 1 UNL1111111111 -0.4402 23 H 7.7236 -0.8204 -1.6966 H 1 UNL1111111111 0.1405 24 H 6.6512 -2.1942 -1.4042 H 1 UNL1111111111 0.1429 25 H 6.3070 -1.0697 -2.7231 H 1 UNL1111111111 0.1436 26 H 6.2557 -0.3393 0.2804 H 1 UNL1111111111 0.1341 27 H 5.9072 0.7859 -1.0378 H 1 UNL1111111111 0.1364 28 H 3.9535 -0.6907 -1.7669 H 1 UNL1111111111 0.1486 29 H 4.3008 -1.7976 -0.4417 H 1 UNL1111111111 0.1516 30 H 3.9955 0.2051 1.2053 H 1 UNL1111111111 0.1163 31 H 3.3568 1.1389 -0.2017 H 1 UNL1111111111 0.1276 32 H 1.7485 0.9441 1.6366 H 1 UNL1111111111 0.1463 33 H 1.9017 -1.3462 2.7482 H 1 UNL1111111111 0.1486 34 H 0.2984 -0.6148 2.9538 H 1 UNL1111111111 0.1445 35 H 1.0882 -2.7142 0.8241 H 1 UNL1111111111 0.1524 36 H 0.1278 -3.0447 2.2749 H 1 UNL1111111111 0.1358 37 H -1.3688 -2.7903 0.3174 H 1 UNL1111111111 0.1399 38 H -1.6753 -1.4887 1.4794 H 1 UNL1111111111 0.1521 39 H 0.0526 -1.3241 -1.0883 H 1 UNL1111111111 0.1718 40 HXT -0.7488 4.6378 0.4933 H 1 UNL1111111111 0.3584 41 H -2.2825 1.9373 -0.7994 H 1 UNL1111111111 0.2927 42 H -1.7753 -0.3922 -2.1299 H 1 UNL1111111111 0.1500 43 H -3.2397 -0.1547 0.6025 H 1 UNL1111111111 0.1805 44 H -4.0347 1.3002 -1.4694 H 1 UNL1111111111 0.1454 45 H -4.4557 -0.2169 -2.2456 H 1 UNL1111111111 0.1398 46 H -5.5597 0.8334 0.4469 H 1 UNL1111111111 0.1490 47 H -6.4568 0.6278 -1.0620 H 1 UNL1111111111 0.1462 48 H -5.9009 -0.7874 -0.1584 H 1 UNL1111111111 0.1613 49 H -3.2010 -2.4434 -1.5258 H 1 UNL1111111111 0.1098 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 6 7 1 16 6 11 1 17 6 32 1 18 7 8 1 19 7 33 1 20 7 34 1 21 8 9 1 22 8 35 1 23 8 36 1 24 9 10 1 25 9 37 1 26 9 38 1 27 10 17 1 28 10 11 1 29 10 39 1 30 11 12 2 31 12 16 1 32 12 13 1 33 13 14 2 34 13 15 1 35 15 40 1 36 16 17 1 37 16 41 1 38 17 18 1 39 17 42 1 40 18 21 1 41 18 19 1 42 18 43 1 43 19 20 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 22 2 50 21 49 1