@MOLECULE 3-[(1r,2s,3s)-6-isopropylidene-2,3-dimethyl-2-{[(2-oxo-2h-chromen-7-yl)oxy]methyl}cyclohexyl]propanoic acid 59 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.2739 1.1808 -1.0878 O.3 1 UNL1 -0.3290 2 O 1.8878 -4.4125 0.9143 O.3 1 UNL1 -0.5749 3 O 0.6149 -3.0065 2.0796 O.2 1 UNL1 -0.5082 4 O -4.6406 0.8878 0.7132 O.2 1 UNL1 -0.3704 5 O -6.6285 0.8183 1.5964 O.2 1 UNL1 -0.4112 6 C 1.7327 1.7570 -0.0248 C.3 1 UNL1 0.0516 7 C 2.2095 0.2962 -0.2715 C.3 1 UNL1 -0.1207 8 C 2.3668 2.4497 1.2100 C.3 1 UNL1 -0.1008 9 C 3.8949 2.2781 1.1782 C.3 1 UNL1 -0.2721 10 C 3.7129 0.2158 -0.2000 C.2 1 UNL1 -0.0649 11 C 4.2980 0.8041 1.0482 C.3 1 UNL1 -0.2705 12 C 0.1994 1.8061 0.1163 C.3 1 UNL1 -0.0717 13 C 1.5896 -0.7538 0.6715 C.3 1 UNL1 -0.2619 14 C 2.0910 2.5746 -1.2840 C.3 1 UNL1 -0.4696 15 C 1.8104 1.9807 2.5582 C.3 1 UNL1 -0.4552 16 C 4.4652 -0.3455 -1.1603 C.2 1 UNL1 -0.0037 17 C 1.9910 -2.1709 0.2479 C.3 1 UNL1 -0.3509 18 C 3.9198 -0.9255 -2.4249 C.3 1 UNL1 -0.4484 19 C 5.9561 -0.4399 -1.0545 C.3 1 UNL1 -0.4498 20 C 1.3983 -3.1714 1.1851 C.2 1 UNL1 0.6496 21 C -1.5311 0.7017 -1.0468 C.ar 1 UNL1 0.3413 22 C -2.4965 1.1165 -0.1379 C.ar 1 UNL1 -0.4113 23 C -1.7874 -0.2851 -2.0303 C.ar 1 UNL1 -0.3129 24 C -3.7369 0.4708 -0.1898 C.ar 1 UNL1 0.3690 25 C -3.0151 -0.9083 -2.0425 C.ar 1 UNL1 0.0017 26 C -4.0149 -0.5494 -1.1135 C.ar 1 UNL1 -0.2812 27 C -5.3044 -1.1743 -1.0626 C.ar 1 UNL1 0.0365 28 C -6.2249 -0.7586 -0.1648 C.ar 1 UNL1 -0.3737 29 C -5.9316 0.3156 0.7610 C.ar 1 UNL1 0.6009 30 H 1.8592 0.0372 -1.3089 H 1 UNL1 0.1537 31 H 2.1455 3.5455 1.1255 H 1 UNL1 0.1321 32 H 4.3440 2.7142 2.0900 H 1 UNL1 0.1354 33 H 4.3192 2.8529 0.3312 H 1 UNL1 0.1381 34 H 3.9464 0.2315 1.9318 H 1 UNL1 0.1502 35 H 5.4010 0.7224 1.0741 H 1 UNL1 0.1388 36 H -0.1866 2.8379 0.1344 H 1 UNL1 0.1364 37 H -0.1567 1.2485 1.0002 H 1 UNL1 0.1468 38 H 1.9009 -0.5713 1.7191 H 1 UNL1 0.1548 39 H 0.4838 -0.6736 0.6656 H 1 UNL1 0.1585 40 H 1.5534 2.2024 -2.1666 H 1 UNL1 0.1585 41 H 1.8346 3.6319 -1.1731 H 1 UNL1 0.1450 42 H 3.1606 2.5076 -1.5087 H 1 UNL1 0.1540 43 H 0.7516 2.2326 2.6808 H 1 UNL1 0.1439 44 H 1.9149 0.8974 2.6949 H 1 UNL1 0.1548 45 H 2.3474 2.4579 3.3869 H 1 UNL1 0.1460 46 H 1.6564 -2.3866 -0.7899 H 1 UNL1 0.1797 47 H 3.0993 -2.2746 0.2153 H 1 UNL1 0.1921 48 H 2.8285 -1.0439 -2.4218 H 1 UNL1 0.1502 49 H 4.1676 -0.2795 -3.2798 H 1 UNL1 0.1552 50 H 4.3459 -1.9169 -2.6294 H 1 UNL1 0.1546 51 H 6.2570 -1.0555 -0.1945 H 1 UNL1 0.1547 52 H 6.4161 -0.8896 -1.9433 H 1 UNL1 0.1501 53 H 6.4141 0.5518 -0.9314 H 1 UNL1 0.1530 54 H -2.3325 1.9067 0.5865 H 1 UNL1 0.1953 55 H -1.0070 -0.5392 -2.7392 H 1 UNL1 0.1766 56 H 1.5281 -5.1161 1.5074 H 1 UNL1 0.3541 57 H -3.2301 -1.6885 -2.7735 H 1 UNL1 0.1516 58 H -5.5192 -1.9792 -1.7696 H 1 UNL1 0.1559 59 H -7.2203 -1.1888 -0.0855 H 1 UNL1 0.1919 @BOND 1 49 18 1 2 57 25 1 3 55 23 1 4 50 18 1 5 18 48 1 6 18 16 1 7 40 14 1 8 25 23 ar 9 25 26 ar 10 23 21 ar 11 52 19 1 12 58 27 1 13 42 14 1 14 30 7 1 15 14 41 1 16 14 6 1 17 16 19 1 18 16 10 2 19 26 27 ar 20 26 24 ar 21 1 21 1 22 1 12 1 23 27 28 ar 24 19 53 1 25 19 51 1 26 21 22 ar 27 46 17 1 28 7 10 1 29 7 6 1 30 7 13 1 31 10 11 1 32 24 22 ar 33 24 4 ar 34 28 59 1 35 28 29 ar 36 22 54 1 37 6 12 1 38 6 8 1 39 12 36 1 40 12 37 1 41 47 17 1 42 17 13 1 43 17 20 1 44 33 9 1 45 39 13 1 46 13 38 1 47 4 29 ar 48 29 5 2 49 2 20 1 50 2 56 1 51 11 35 1 52 11 9 1 53 11 34 1 54 31 8 1 55 9 8 1 56 9 32 1 57 20 3 2 58 8 15 1 59 15 43 1 60 15 44 1 61 15 45 1