C27H41O3
APtclcactv03241713442D 0   0.00000     0.00000
 
 71 74  0  0  0  0  0  0  0  0999 V2000
    7.9821    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8747    2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    3.9118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -2.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -1.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    3.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    3.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518   -0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -3.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.1864    0.0000 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
  3  4  1  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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  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
 20 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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
 11 32  1  0  0  0  0
 14 32  1  0  0  0  0
 16 28  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <UNIQUE_SMILES>
CC(CCCC(C)C([O-])=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <USER_SUPPLIED_SMILES>
CC(CCCC(C)C(=O)[O-])C2(CC[CH]3([CH]4(CCC1(=CC(=O)CCC(C)1[CH](CCC(C)23)4))))

$$$$
