C43H66O4
APtclcactv03231719493D 0   0.00000     0.00000
 
113113  0  0  0  0  0  0  0  0999 V2000
   15.7568    2.6011    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6449    1.3915    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    1.5462    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1147    0.2055    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6168    0.0508    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2258   -0.6634   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7278   -0.8181   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656   -1.9907   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013    0.0668   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4974   -0.0158   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297    1.3182   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259    1.2357   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    1.5095   -1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    0.9259    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    0.7178    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.6565    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -0.8645    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -0.3396    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -1.5017    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.6110    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -1.0770   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.1863   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -2.4762   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.1600   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.3024   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    0.0444    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -0.0980    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    1.0441    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -1.2145    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -1.3138    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741   -2.4495    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8653   -2.5488    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4246   -3.3460    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6755   -1.9421   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1585   -1.9286   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574   -0.5066   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0990    0.0634   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0808   -0.7387   -2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5586    1.3709   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9929    1.9292   -2.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5764    2.1118   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0279    3.3956   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4325    3.3414    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1330    1.5393    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1492    2.2611    2.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6782    0.2256    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2436   -0.3379    2.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3726    3.4909    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1487    2.7098    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1068    2.4777    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6136    0.5700    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4703    2.2062    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283    1.9741    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7512   -0.6614    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2799   -0.5362    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1486    1.0347    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626   -0.0764   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6940   -1.6474   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8291   -2.6606    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4381   -1.6325    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4507   -2.5272   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4801    0.8554   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114   -0.2316   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -0.8100   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158    1.5340    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2270    2.1125   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748    1.8358   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955    0.5998   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    2.2910   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    0.8195    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.4924    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424    0.7720   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -1.4310    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   -0.7107    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    0.2177    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.3179    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -1.1745    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -1.9487   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -2.6555    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -1.0260    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -0.0325   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -1.6620   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -3.2311   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -2.8181   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -2.3123   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.7881   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    0.3744   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -1.3292   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -0.6325    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.0712    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738    1.8478   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859    0.6978   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2415    1.4128    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -2.0639    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400   -1.5164    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -0.3740    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564   -2.2469   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9063   -3.3893    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111   -3.8480    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9417   -2.6773    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1255   -4.0893    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2806   -1.4515   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6726   -2.4983   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3562   -2.3777    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0288   -1.2648   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9343   -0.0695   -3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2661   -1.4618   -2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9400    1.7439   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8408    4.3520    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9217    2.7533   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6062    2.8776    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0103    2.1089    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0131   -0.7500    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 36 46  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 11 65  1  0  0  0  0
 11 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  0  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
 16 73  1  0  0  0  0
 16 74  1  0  0  0  0
 18 75  1  0  0  0  0
 18 76  1  0  0  0  0
 18 77  1  0  0  0  0
 19 78  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 21 81  1  0  0  0  0
 21 82  1  0  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 23 85  1  0  0  0  0
 24 86  1  0  0  0  0
 25 87  1  0  0  0  0
 25 88  1  0  0  0  0
 26 89  1  0  0  0  0
 26 90  1  0  0  0  0
 28 91  1  0  0  0  0
 28 92  1  0  0  0  0
 28 93  1  0  0  0  0
 29 94  1  0  0  0  0
 30 95  1  0  0  0  0
 30 96  1  0  0  0  0
 31 97  1  0  0  0  0
 31 98  1  0  0  0  0
 33 99  1  0  0  0  0
 33100  1  0  0  0  0
 33101  1  0  0  0  0
 34102  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 38105  1  0  0  0  0
 38106  1  0  0  0  0
 38107  1  0  0  0  0
 40108  1  0  0  0  0
 43109  1  0  0  0  0
 43110  1  0  0  0  0
 43111  1  0  0  0  0
 45112  1  0  0  0  0
 47113  1  0  0  0  0
M  END
> <UNIQUE_SMILES>
COC1=C(O)C(=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=C1O)O)C

> <USER_SUPPLIED_SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(O)=C(OC)C(O)=C(O)1)

$$$$
