6986
  -OEChem-10191915443D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.3834    2.3268   -0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.0336   -0.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0872   -1.1637   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -0.1273   -0.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2804   -1.4101   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.4318    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    1.0014    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.2005   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -0.3827    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.7126    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -1.6921    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.2351   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -0.8752   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -2.0976   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    0.1815   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -1.7935    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -2.1898   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.6487    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    1.9386    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.7944    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -0.7006    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -1.1656    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.5240    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    1.0382    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.3989    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    1.5781    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -1.6052   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -1.8757    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -2.5839    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6986

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
23
27
7
28
1
8
9
18
6
11
10
3
20
4
21
12
19
16
14
2
22
25
24
15
26
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
7 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 6 10 11 hydrophobe
6 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001B4A00000005

> <PUBCHEM_MMFF94_ENERGY>
16.7643

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411698807121950242
11031198 65 10519446137515276611
12138202 97 17825090528861724813
12251169 10 18341618104920549115
12382932 28 18341052934411045939
12423570 1 10949283590875607543
13024252 1 17096074793120142582
14128692 85 14346374427314525347
15775835 57 14261351314921159779
16945 1 18337113349936465196
20653085 51 12319455562569487658
20653091 64 18117572939895330251
23402539 116 18340192017634776261
241688 4 18124851685486145490
2748010 2 18412824715565759260
29004967 10 18334579057280953178
369184 2 18040707039791119242
5084963 1 17629506308252540335
528862 383 17902229245330892180

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.88
1.85
1.03
0.84
0.4
-0.03
-0.89
1.72
-0.52
-0.33
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.798

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$