@MOLECULE (2s)-1-[(1s,2s)-2-{(s)-hydroxy[(2r)-6-oxo-3,6-dihydro-2h-pyran-2-yl]methyl}cyclopropyl]-1-oxo-2-propanyl (2e)-3-(4-methoxyphenyl)acrylate 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7985 1.9299 -0.9609 O.3 1 UNL1111111111 -0.5688 2 O 5.9393 -0.9344 0.6276 O.3 1 UNL1111111111 -0.4503 3 O 0.1850 1.3285 2.0484 O.2 1 UNL1111111111 -0.3979 4 O -1.0306 1.5687 -0.3035 O.3 1 UNL1111111111 -0.4015 5 O 7.2405 -2.3769 1.6082 O.2 1 UNL1111111111 -0.4344 6 O -0.9096 -0.6691 -0.4553 O.2 1 UNL1111111111 -0.5302 7 O -9.3739 -0.8776 -0.1933 O.3 1 UNL1111111111 -0.3118 8 C 3.1943 0.4668 0.0563 C.3 1 UNL1111111111 -0.2302 9 C 2.3537 0.9374 1.2306 C.3 1 UNL1111111111 -0.2908 10 C 2.7645 -0.5137 1.1176 C.3 1 UNL1111111111 -0.2586 11 C 4.6459 0.8828 -0.0164 C.3 1 UNL1111111111 0.1333 12 C 0.9090 1.2844 1.0897 C.2 1 UNL1111111111 0.4302 13 C 5.5271 -0.2695 -0.5636 C.3 1 UNL1111111111 0.1230 14 C 0.3940 1.6216 -0.3105 C.3 1 UNL1111111111 0.0404 15 C 6.7134 0.2530 -1.3756 C.3 1 UNL1111111111 -0.3577 16 C 0.7169 3.0700 -0.6498 C.3 1 UNL1111111111 -0.4589 17 C 7.7205 -0.8278 -1.5501 C.2 1 UNL1111111111 -0.0263 18 C 7.0329 -1.7614 0.5960 C.2 1 UNL1111111111 0.6113 19 C 7.8473 -1.7866 -0.6266 C.2 1 UNL1111111111 -0.3304 20 C -1.5878 0.3240 -0.3411 C.2 1 UNL1111111111 0.6184 21 C -3.0447 0.4267 -0.2569 C.2 1 UNL1111111111 -0.3080 22 C -3.7979 -0.6813 -0.3437 C.2 1 UNL1111111111 -0.0029 23 C -5.2522 -0.6815 -0.2673 C.ar 1 UNL1111111111 -0.1292 24 C -5.9439 0.2640 0.4945 C.ar 1 UNL1111111111 -0.0428 25 C -5.9698 -1.6648 -0.9701 C.ar 1 UNL1111111111 -0.0601 26 C -7.3347 0.2463 0.5616 C.ar 1 UNL1111111111 -0.3141 27 C -7.3524 -1.6935 -0.9277 C.ar 1 UNL1111111111 -0.2637 28 C -8.0266 -0.7311 -0.1538 C.ar 1 UNL1111111111 0.2705 29 C -10.1553 0.0415 0.5588 C.3 1 UNL1111111111 -0.2032 30 H 2.7370 0.3968 -0.9389 H 1 UNL1111111111 0.1733 31 H 2.8322 1.5467 2.0126 H 1 UNL1111111111 0.1882 32 H 3.5034 -0.9222 1.8105 H 1 UNL1111111111 0.1837 33 H 2.0163 -1.2725 0.8856 H 1 UNL1111111111 0.1770 34 H 5.0449 1.2393 0.9629 H 1 UNL1111111111 0.1481 35 H 4.9331 -1.0105 -1.1439 H 1 UNL1111111111 0.1444 36 H 0.7772 0.9060 -1.0740 H 1 UNL1111111111 0.1583 37 H 7.1789 1.1320 -0.8713 H 1 UNL1111111111 0.1896 38 H 6.3509 0.6603 -2.3444 H 1 UNL1111111111 0.1837 39 H 4.1804 2.6606 -0.7629 H 1 UNL1111111111 0.3247 40 H 0.2671 3.7585 0.0818 H 1 UNL1111111111 0.1729 41 H 0.3022 3.3432 -1.6305 H 1 UNL1111111111 0.1677 42 H 1.7955 3.2506 -0.6745 H 1 UNL1111111111 0.1499 43 H 8.3372 -0.7851 -2.4471 H 1 UNL1111111111 0.1535 44 H 8.5589 -2.6073 -0.6935 H 1 UNL1111111111 0.1868 45 H -3.4507 1.4287 -0.1250 H 1 UNL1111111111 0.1860 46 H -3.3270 -1.6649 -0.4903 H 1 UNL1111111111 0.1707 47 H -5.3912 1.0210 1.0553 H 1 UNL1111111111 0.1595 48 H -5.4311 -2.4088 -1.5599 H 1 UNL1111111111 0.1572 49 H -7.8561 0.9823 1.1633 H 1 UNL1111111111 0.1651 50 H -7.9246 -2.4408 -1.4721 H 1 UNL1111111111 0.1750 51 H -11.1784 -0.3030 0.3512 H 1 UNL1111111111 0.1561 52 H -10.0148 1.0640 0.1953 H 1 UNL1111111111 0.1362 53 H -9.9344 -0.0403 1.6276 H 1 UNL1111111111 0.1372 @BOND 1 1 11 1 2 1 39 1 3 2 13 1 4 2 18 1 5 3 12 2 6 4 14 1 7 4 20 1 8 5 18 2 9 6 20 2 10 7 28 1 11 7 29 1 12 8 9 1 13 8 10 1 14 8 11 1 15 8 30 1 16 9 10 1 17 9 12 1 18 9 31 1 19 10 32 1 20 10 33 1 21 11 13 1 22 11 34 1 23 12 14 1 24 13 15 1 25 13 35 1 26 14 16 1 27 14 36 1 28 15 17 1 29 15 37 1 30 15 38 1 31 16 40 1 32 16 41 1 33 16 42 1 34 17 19 2 35 17 43 1 36 18 19 1 37 19 44 1 38 20 21 1 39 21 22 2 40 21 45 1 41 22 23 1 42 22 46 1 43 23 24 ar 44 23 25 ar 45 24 26 ar 46 24 47 1 47 25 27 ar 48 25 48 1 49 26 28 ar 50 26 49 1 51 27 28 ar 52 27 50 1 53 29 51 1 54 29 52 1 55 29 53 1