80029
  -OEChem-04252402143D

 22 21  0     0  0  0  0  0  0999 V2000
    1.1749    0.0112   -0.4227 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    1.6140   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.4874    0.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -0.3890   -1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.6493    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    0.6157   -1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -0.6022    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -0.1267   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    2.1660    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -1.8763    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -0.2760    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -0.3066    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.6960    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    2.0223    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    3.2384    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    1.7107    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -2.4260   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -2.2339    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -2.0428    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    0.8086    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -0.7573    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.6214   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
9
19
8
30
13
17
34
39
15
41
18
3
26
20
25
12
5
44
42
6
36
32
46
2
22
40
43
24
4
23
28
38
14
31
27
7
45
21
29
10
11
16
33
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.24
10 0.28
11 0.28
2 -0.55
3 -0.55
4 -0.7
5 -0.43
6 -0.57
7 0.06
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0001389D00000001

> <PUBCHEM_MMFF94_ENERGY>
10.6788

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17918272030687264606
12326174 3 18200888369223867668
12932764 1 18337402637970461559
14128692 85 17676778556648152334
14344429 50 18340777008553108966
17041 49 18271251525665014697
17841504 4 18411133632317311081
20653091 64 18410582790072025432
20711985 327 18059576845319775194
20711985 344 17696500397925736028
21524375 3 17482828261493766152
23235687 12 18060135479099992135
23380061 451 18335708229942377746
23552449 11 18343305889623603067
3248919 1 17418103134982394651
5084963 1 17530685394371933975

> <PUBCHEM_SHAPE_MULTIPOLES>
200.88
4.77
1.75
1.18
4.29
0.81
0.43
-1.69
-0.99
-1.66
-0.63
-0.33
0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.403

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$