@MOLECULE (5e)-5-[(2e)-4,7-dihydroxy-2-hepten-1-ylidene]-4-hydroxy-2-(methylsulfanyl)-4-(4-phenoxybutyl)-2-cyclopenten-1-one 59 60 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.4555 -1.0687 1.0925 S.3 1 UNL1111111111 0.1154 2 O 0.1000 -2.8117 2.0099 O.3 1 UNL1111111111 -0.5454 3 O -2.5397 -1.6861 -1.4649 O.2 1 UNL1111111111 -0.4311 4 O -0.2858 3.5783 0.3692 O.3 1 UNL1111111111 -0.3580 5 O 4.8466 -1.9356 -2.4940 O.3 1 UNL1111111111 -0.5637 6 O 4.2814 1.6063 2.3031 O.3 1 UNL1111111111 -0.5621 7 C -0.4465 -1.6378 1.4521 C.3 1 UNL1111111111 0.3071 8 C 0.4886 -0.5160 1.9196 C.3 1 UNL1111111111 -0.2931 9 C 0.3059 0.7311 1.0575 C.3 1 UNL1111111111 -0.2729 10 C -0.6063 -1.7763 -0.0518 C.2 1 UNL1111111111 -0.2581 11 C -1.8786 -1.4214 1.9406 C.2 1 UNL1111111111 -0.1782 12 C 0.9687 1.9608 1.6780 C.3 1 UNL1111111111 -0.3188 13 C -2.0496 -1.6144 -0.3702 C.2 1 UNL1111111111 0.4682 14 C -2.7585 -1.3709 0.9254 C.2 1 UNL1111111111 -0.2310 15 C 0.3261 -1.9853 -0.9859 C.2 1 UNL1111111111 -0.0206 16 C 1.0255 3.1210 0.6841 C.3 1 UNL1111111111 -0.0306 17 C 1.7491 -2.0859 -0.6948 C.2 1 UNL1111111111 -0.1747 18 C 4.1385 -1.6807 -1.2848 C.3 1 UNL1111111111 0.1468 19 C 2.6670 -1.6597 -1.5682 C.2 1 UNL1111111111 -0.1901 20 C 4.6449 -0.2914 -0.8579 C.3 1 UNL1111111111 -0.2985 21 C 4.1964 0.0491 0.5599 C.3 1 UNL1111111111 -0.2994 22 C -5.0855 -0.9528 -0.6078 C.3 1 UNL1111111111 -0.4979 23 C -1.0079 2.8807 -0.5519 C.ar 1 UNL1111111111 0.2597 24 C 4.7762 1.4007 0.9864 C.3 1 UNL1111111111 0.0093 25 C -0.4659 2.2154 -1.6530 C.ar 1 UNL1111111111 -0.2949 26 C -2.3927 2.9402 -0.3376 C.ar 1 UNL1111111111 -0.2510 27 C -1.3327 1.5869 -2.5446 C.ar 1 UNL1111111111 -0.0780 28 C -3.2360 2.3118 -1.2442 C.ar 1 UNL1111111111 -0.0896 29 C -2.7100 1.6286 -2.3428 C.ar 1 UNL1111111111 -0.2172 30 H 0.3009 -0.2940 2.9878 H 1 UNL1111111111 0.1592 31 H 1.5387 -0.8720 1.8840 H 1 UNL1111111111 0.1628 32 H 0.7116 0.5480 0.0425 H 1 UNL1111111111 0.1454 33 H -0.7787 0.9283 0.9176 H 1 UNL1111111111 0.1562 34 H -2.0580 -1.3189 2.9970 H 1 UNL1111111111 0.1756 35 H 0.4142 2.2704 2.5855 H 1 UNL1111111111 0.1541 36 H 1.9983 1.7189 2.0197 H 1 UNL1111111111 0.1724 37 H 0.0338 -2.0681 -2.0430 H 1 UNL1111111111 0.1698 38 H -0.4438 -3.5938 1.7854 H 1 UNL1111111111 0.3216 39 H 1.4580 4.0321 1.1435 H 1 UNL1111111111 0.1405 40 H 1.5952 2.8723 -0.2250 H 1 UNL1111111111 0.1217 41 H 2.0091 -2.5040 0.2835 H 1 UNL1111111111 0.1785 42 H 4.4312 -2.4653 -0.5503 H 1 UNL1111111111 0.1255 43 H 5.7511 -0.2823 -0.9387 H 1 UNL1111111111 0.1587 44 H 4.2931 0.4704 -1.5803 H 1 UNL1111111111 0.1555 45 H 2.4065 -1.2425 -2.5422 H 1 UNL1111111111 0.1659 46 H 3.0881 0.0823 0.6276 H 1 UNL1111111111 0.1666 47 H 4.5099 -0.7313 1.2805 H 1 UNL1111111111 0.1551 48 H -4.9804 -1.8972 -1.1575 H 1 UNL1111111111 0.1779 49 H -4.5590 -0.1844 -1.1903 H 1 UNL1111111111 0.1800 50 H -6.1484 -0.6921 -0.5627 H 1 UNL1111111111 0.1660 51 H 4.4158 2.2289 0.3507 H 1 UNL1111111111 0.1144 52 H 5.8790 1.3921 1.0021 H 1 UNL1111111111 0.1094 53 H 4.5689 -2.7864 -2.8838 H 1 UNL1111111111 0.3170 54 H 0.6049 2.1895 -1.8221 H 1 UNL1111111111 0.1603 55 H -2.7816 3.4674 0.5292 H 1 UNL1111111111 0.1710 56 H 4.7604 2.3325 2.7413 H 1 UNL1111111111 0.3132 57 H -0.9283 1.0570 -3.4065 H 1 UNL1111111111 0.1490 58 H -4.3142 2.3487 -1.0924 H 1 UNL1111111111 0.1492 59 H -3.3749 1.1260 -3.0404 H 1 UNL1111111111 0.1560 @BOND 1 1 14 1 2 1 22 1 3 2 7 1 4 2 38 1 5 3 13 2 6 4 16 1 7 4 23 1 8 5 18 1 9 5 53 1 10 6 24 1 11 6 56 1 12 7 8 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 30 1 17 8 31 1 18 9 12 1 19 9 32 1 20 9 33 1 21 10 13 1 22 10 15 2 23 11 14 2 24 11 34 1 25 12 16 1 26 12 35 1 27 12 36 1 28 13 14 1 29 15 17 1 30 15 37 1 31 16 39 1 32 16 40 1 33 17 19 2 34 17 41 1 35 18 19 1 36 18 20 1 37 18 42 1 38 19 45 1 39 20 21 1 40 20 43 1 41 20 44 1 42 21 24 1 43 21 46 1 44 21 47 1 45 22 48 1 46 22 49 1 47 22 50 1 48 23 25 ar 49 23 26 ar 50 24 51 1 51 24 52 1 52 25 27 ar 53 25 54 1 54 26 28 ar 55 26 55 1 56 27 29 ar 57 27 57 1 58 28 29 ar 59 28 58 1 60 29 59 1