99856
  -OEChem-03252311463D

 39 41  0     1  0  0  0  0  0999 V2000
    0.0250   -0.1373   -0.6139 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1050    0.9880   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.8463    1.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6598   -1.5654   -0.4508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8015    0.2205    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    0.7789    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -0.0345   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -0.4465    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.7092    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -0.1960   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.1969    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.7930   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    2.4279   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -2.7394   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.5768    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    1.7014    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -1.7176   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    1.7828    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    0.1472    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.7772   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.9377   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.5181    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -0.4053    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -2.5373    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -2.0015    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.2262   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    0.4624   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -0.1648   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.8564   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.5724   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405    2.6726   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    3.1680   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    2.5854   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -2.6815    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.7842   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -3.6913   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.8581    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -0.2617    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    1.4273    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99856

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 0.14
11 -0.28
15 0.14
5 -0.28
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 12 13 hydrophobe
5 1 5 7 10 11 rings
8 1 2 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001861000000001

> <PUBCHEM_MMFF94_ENERGY>
60.0572

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.285

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18048057421046337132
10863032 1 18120122651377894234
10948715 1 17752795633575312228
12326174 3 18041580047601966578
12423570 1 12061466239926850392
12808571 1 18194422171215861965
13024252 1 15288984444806404378
13839132 238 15913319191534266873
141345 1 14864547469790159494
14817 1 8538536113042240300
15557651 10 17605574346636433772
16945 1 17530685428584024828
20511035 2 17315041485693463484
23419403 2 15536354714001703091
23559900 14 17988378065492144460
2748010 2 17762588734989405946
430814 3 18194700360532139069
5084963 1 18194656345749396863
528886 8 18339101344284830292
54276843 12 17773056171057535414
81228 2 16819695301132392376

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.21
2.11
1.71
1.77
0.83
0.04
-0.46
0.61
-0.65
-0.41
-0.02
-0.28
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.098

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$