@MOLECULE {[(2r,3s)-3-{[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}-2-butanyl]oxy}acetic acid 57 57 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.6531 -0.8793 1.6623 S.3 1 UNL1111111111111 -0.0334 2 O 3.4541 0.8713 -0.6395 O.3 1 UNL1111111111111 -0.4889 3 O -2.9714 -0.5102 -1.4884 O.3 1 UNL1111111111111 -0.3567 4 O -2.7854 2.4299 0.4434 O.3 1 UNL1111111111111 -0.5927 5 O -4.4936 1.0026 0.3574 O.2 1 UNL1111111111111 -0.4787 6 C 1.5976 2.8324 -0.1436 C.3 1 UNL1111111111111 0.1459 7 C 3.2494 -1.9869 0.0227 C.3 1 UNL1111111111111 0.1301 8 C 1.3506 1.3782 0.2049 C.ar 1 UNL1111111111111 -0.1031 9 C 2.1590 -0.9644 0.2665 C.ar 1 UNL1111111111111 -0.1719 10 C 2.3286 0.3943 -0.0512 C.ar 1 UNL1111111111111 0.2689 11 C 0.1544 0.9536 0.7704 C.ar 1 UNL1111111111111 -0.1183 12 C 0.9345 -1.3389 0.8215 C.ar 1 UNL1111111111111 -0.1092 13 C -0.0612 -0.3962 1.0428 C.ar 1 UNL1111111111111 -0.1627 14 C 2.8233 3.3412 0.6363 C.3 1 UNL1111111111111 -0.4623 15 C 1.8308 2.9555 -1.6611 C.3 1 UNL1111111111111 -0.4578 16 C 0.4014 3.7331 0.2212 C.3 1 UNL1111111111111 -0.4659 17 C 3.5488 -2.0728 -1.4867 C.3 1 UNL1111111111111 -0.4655 18 C 4.5101 -1.5930 0.8173 C.3 1 UNL1111111111111 -0.4670 19 C 2.8507 -3.4030 0.4853 C.3 1 UNL1111111111111 -0.4571 20 C -2.2610 -2.0083 0.3116 C.3 1 UNL1111111111111 -0.1623 21 C -1.9826 -1.4610 -1.0996 C.3 1 UNL1111111111111 0.1128 22 C -3.7427 -2.2321 0.5556 C.3 1 UNL1111111111111 -0.4496 23 C -2.1419 -2.5642 -2.1529 C.3 1 UNL1111111111111 -0.4726 24 C -2.6470 0.8395 -1.2676 C.3 1 UNL1111111111111 -0.1152 25 C -3.4358 1.3501 -0.0840 C.2 1 UNL1111111111111 0.6253 26 H -0.6310 1.6833 1.0029 H 1 UNL1111111111111 0.1895 27 H 0.7519 -2.3821 1.0866 H 1 UNL1111111111111 0.1654 28 H 3.7410 2.8220 0.3369 H 1 UNL1111111111111 0.1602 29 H 2.6956 3.1882 1.7129 H 1 UNL1111111111111 0.1457 30 H 2.9859 4.4094 0.4640 H 1 UNL1111111111111 0.1424 31 H 2.7584 2.4612 -1.9715 H 1 UNL1111111111111 0.1593 32 H 1.9094 4.0038 -1.9643 H 1 UNL1111111111111 0.1406 33 H 1.0100 2.5022 -2.2241 H 1 UNL1111111111111 0.1422 34 H 0.2085 3.7295 1.2991 H 1 UNL1111111111111 0.1473 35 H 0.5941 4.7714 -0.0681 H 1 UNL1111111111111 0.1435 36 H -0.5163 3.4220 -0.2916 H 1 UNL1111111111111 0.1562 37 H 4.3203 -2.8225 -1.6935 H 1 UNL1111111111111 0.1495 38 H 2.6484 -2.3629 -2.0427 H 1 UNL1111111111111 0.1568 39 H 3.8924 -1.1268 -1.9164 H 1 UNL1111111111111 0.1393 40 H 4.9469 -0.6417 0.4972 H 1 UNL1111111111111 0.1387 41 H 5.2918 -2.3547 0.7234 H 1 UNL1111111111111 0.1513 42 H 4.2752 -1.4902 1.8850 H 1 UNL1111111111111 0.1605 43 H 1.9781 -3.7775 -0.0610 H 1 UNL1111111111111 0.1475 44 H 2.6247 -3.4288 1.5570 H 1 UNL1111111111111 0.1519 45 H 3.6657 -4.1146 0.3121 H 1 UNL1111111111111 0.1470 46 H -1.7092 -2.9706 0.4303 H 1 UNL1111111111111 0.1491 47 H -0.9638 -1.0145 -1.1788 H 1 UNL1111111111111 0.1333 48 H 4.1479 0.1758 -0.7823 H 1 UNL1111111111111 0.3325 49 H -3.9617 -2.5932 1.5681 H 1 UNL1111111111111 0.1526 50 H -4.3343 -1.3113 0.3995 H 1 UNL1111111111111 0.1898 51 H -4.1510 -2.9725 -0.1446 H 1 UNL1111111111111 0.1493 52 H -1.9439 -2.1721 -3.1582 H 1 UNL1111111111111 0.1586 53 H -3.1670 -2.9566 -2.1645 H 1 UNL1111111111111 0.1631 54 H -1.4576 -3.3970 -1.9703 H 1 UNL1111111111111 0.1496 55 H -2.9983 1.3528 -2.1908 H 1 UNL1111111111111 0.1683 56 H -1.5605 1.0250 -1.1539 H 1 UNL1111111111111 0.1693 57 H -3.2363 2.8192 1.2295 H 1 UNL1111111111111 0.3580 @BOND 1 1 13 1 2 1 20 1 3 2 10 1 4 2 48 1 5 3 21 1 6 3 24 1 7 4 25 1 8 4 57 1 9 5 25 2 10 6 8 1 11 6 14 1 12 6 15 1 13 6 16 1 14 7 9 1 15 7 17 1 16 7 18 1 17 7 19 1 18 8 10 ar 19 8 11 ar 20 9 10 ar 21 9 12 ar 22 11 13 ar 23 11 26 1 24 12 13 ar 25 12 27 1 26 14 28 1 27 14 29 1 28 14 30 1 29 15 31 1 30 15 32 1 31 15 33 1 32 16 34 1 33 16 35 1 34 16 36 1 35 17 37 1 36 17 38 1 37 17 39 1 38 18 40 1 39 18 41 1 40 18 42 1 41 19 43 1 42 19 44 1 43 19 45 1 44 20 21 1 45 20 22 1 46 20 46 1 47 21 23 1 48 21 47 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 52 1 53 23 53 1 54 23 54 1 55 24 25 1 56 24 55 1 57 24 56 1