106742
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
    3.0377   -0.4114    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -0.6971   -0.6675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3932   -1.4037   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -0.8726    0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7762    0.8194   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.4009   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.6290    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.0174    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -1.3420    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    2.8949    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -1.0529   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -2.4854   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -1.2638   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -1.2943    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    1.0218   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    1.3516   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    1.0945    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -2.0986    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -0.6383    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -1.0310    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -0.9301   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -2.4345    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241    3.2499    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    3.3663   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    3.2367    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -0.6337    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106742

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
6
9
4
11
7
10
12
8
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
17 0.15
26 0.4
4 0.14
5 0.14
6 -0.28
7 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001A0F600000006

>  <PUBCHEM_MMFF94_ENERGY>
10.0417

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13771625730664100779
13024252 1 13263533444741908214
137420 1 13504586023192496701
16945 1 18193844738495412527
18185500 45 18266468770026781295
20653085 51 11671491361514606890
20653091 64 18123200266345137131
20871998 184 18271242716418110398
21040471 1 17545054705402660349
21922407 69 15074033331384668141
23552423 10 17619068773345688847
241688 4 18196958624260944971
2748010 2 18341339937190007981
528862 383 17905037410823320385
54338 74 18261107448245138819

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.96
2.41
0.88
0.2
2.16
-0.06
-1.81
0.66
-0.29
0.02
0.16
-0.1
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.075

>  <PUBCHEM_SHAPE_VOLUME>
120.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
