@MOLECULE (3r,4r,5z)-3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-(4-methoxybenzylidene)dihydro-2(3h)-furanone 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 CL -3.9948 3.4196 -0.2493 Cl 1 UNL1111111111 -0.0236 2 O 1.4537 -0.0732 -0.7324 O.3 1 UNL1111111111 -0.3539 3 O 0.6332 -2.6363 1.3735 O.3 1 UNL1111111111 -0.5319 4 O -0.4050 0.9040 -1.4597 O.2 1 UNL1111111111 -0.4006 5 O -6.1906 -0.9748 0.2990 O.3 1 UNL1111111111 -0.3406 6 O -6.3310 1.3299 -0.1941 O.3 1 UNL1111111111 -0.3081 7 O 7.3326 2.2220 0.0333 O.3 1 UNL1111111111 -0.3184 8 C 0.6490 -2.1655 0.0537 C.3 1 UNL1111111111 0.2436 9 C -0.5711 -1.2329 -0.2346 C.3 1 UNL1111111111 -0.2662 10 C 0.7485 -3.3171 -0.9748 C.3 1 UNL1111111111 -0.1233 11 C 1.8204 -1.2041 -0.0300 C.2 1 UNL1111111111 0.1267 12 C -1.2927 -0.8125 1.0498 C.3 1 UNL1111111111 -0.2576 13 C 0.0705 -0.0246 -0.8817 C.2 1 UNL1111111111 0.5673 14 C 2.0432 -4.1074 -0.7786 C.3 1 UNL1111111111 -0.4515 15 C -0.4544 -4.2589 -0.8669 C.3 1 UNL1111111111 -0.4562 16 C -2.6154 -0.1893 0.7245 C.ar 1 UNL1111111111 0.0177 17 C 3.0457 -1.3267 0.4884 C.2 1 UNL1111111111 -0.1939 18 C -3.7616 -1.0126 0.7039 C.ar 1 UNL1111111111 -0.2246 19 C -2.6874 1.1710 0.4374 C.ar 1 UNL1111111111 -0.1753 20 C 4.1152 -0.3483 0.3764 C.ar 1 UNL1111111111 -0.0685 21 C -4.9487 -0.4003 0.3852 C.ar 1 UNL1111111111 0.1541 22 C -3.9132 1.7688 0.1116 C.ar 1 UNL1111111111 -0.0232 23 C -5.0366 0.9808 0.0887 C.ar 1 UNL1111111111 0.0810 24 C 5.4459 -0.7999 0.4039 C.ar 1 UNL1111111111 -0.0867 25 C 3.8576 1.0190 0.2461 C.ar 1 UNL1111111111 -0.0592 26 C -7.0854 0.1014 -0.0670 C.3 1 UNL1111111111 0.1527 27 C 6.4984 0.0919 0.2850 C.ar 1 UNL1111111111 -0.2580 28 C 4.9019 1.9344 0.1303 C.ar 1 UNL1111111111 -0.3027 29 C 6.2122 1.4604 0.1443 C.ar 1 UNL1111111111 0.2555 30 C 7.1521 3.6212 -0.1356 C.3 1 UNL1111111111 -0.2021 31 H -1.2950 -1.7014 -0.9401 H 1 UNL1111111111 0.1860 32 H 0.7608 -2.8620 -1.9984 H 1 UNL1111111111 0.1556 33 H -0.6545 -0.1271 1.6498 H 1 UNL1111111111 0.1732 34 H -1.4268 -1.6939 1.7157 H 1 UNL1111111111 0.1716 35 H 2.9243 -3.5115 -1.0534 H 1 UNL1111111111 0.1605 36 H 2.0608 -5.0074 -1.4037 H 1 UNL1111111111 0.1483 37 H 2.1741 -4.4257 0.2622 H 1 UNL1111111111 0.1511 38 H -1.4111 -3.7302 -0.9509 H 1 UNL1111111111 0.1517 39 H -0.4346 -5.0051 -1.6727 H 1 UNL1111111111 0.1560 40 H -0.4614 -4.8184 0.0749 H 1 UNL1111111111 0.1403 41 H 0.1723 -3.5007 1.4376 H 1 UNL1111111111 0.3235 42 H 3.2890 -2.2391 1.0459 H 1 UNL1111111111 0.1770 43 H -3.7054 -2.0717 0.9302 H 1 UNL1111111111 0.1758 44 H -1.7803 1.7821 0.4444 H 1 UNL1111111111 0.1910 45 H 5.6516 -1.8643 0.5136 H 1 UNL1111111111 0.1496 46 H 2.8280 1.3837 0.2372 H 1 UNL1111111111 0.1686 47 H -7.8043 0.2331 0.7538 H 1 UNL1111111111 0.1450 48 H -7.5082 -0.1354 -1.0534 H 1 UNL1111111111 0.1453 49 H 7.5318 -0.2427 0.2968 H 1 UNL1111111111 0.1701 50 H 4.6809 2.9909 0.0269 H 1 UNL1111111111 0.1646 51 H 8.1870 3.9806 -0.2154 H 1 UNL1111111111 0.1513 52 H 6.6613 4.0593 0.7390 H 1 UNL1111111111 0.1347 53 H 6.6004 3.8369 -1.0561 H 1 UNL1111111111 0.1368 @BOND 1 1 22 1 2 2 11 1 3 2 13 1 4 3 8 1 5 3 41 1 6 4 13 2 7 5 21 1 8 5 26 1 9 6 23 1 10 6 26 1 11 7 29 1 12 7 30 1 13 8 9 1 14 8 10 1 15 8 11 1 16 9 12 1 17 9 13 1 18 9 31 1 19 10 14 1 20 10 15 1 21 10 32 1 22 11 17 2 23 12 16 1 24 12 33 1 25 12 34 1 26 14 35 1 27 14 36 1 28 14 37 1 29 15 38 1 30 15 39 1 31 15 40 1 32 16 18 ar 33 16 19 ar 34 17 20 1 35 17 42 1 36 18 21 ar 37 18 43 1 38 19 22 ar 39 19 44 1 40 20 24 ar 41 20 25 ar 42 21 23 ar 43 22 23 ar 44 24 27 ar 45 24 45 1 46 25 28 ar 47 25 46 1 48 26 47 1 49 26 48 1 50 27 29 ar 51 27 49 1 52 28 29 ar 53 28 50 1 54 30 51 1 55 30 52 1 56 30 53 1