10690
  -OEChem-06042102343D

 25 24  0     1  0  0  0  0  0999 V2000
    1.5938    1.8140   -1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.6756   -0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.4587    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    0.5190    1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -2.1516   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -1.4784   -1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.3040    0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    1.0546    0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3880    0.5432   -0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8996   -0.0924    0.4916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2197   -0.2558    0.5278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2315   -1.1138   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.6692   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136    1.7567    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -0.0476   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.6145    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -1.1719    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.6340   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -1.5857   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    2.2197   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    2.1699   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.8151    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -0.0565    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -2.5785    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -1.7305   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10690

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000029C200000001

> <PUBCHEM_MMFF94_ENERGY>
22.4736

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.069

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17385720279644786829
11769659 78 18201994430539892847
12932764 1 17916596469608762849
14390081 3 9295288343770003287
16945 1 18339922748111049853
18186145 218 16877939456150214765
20201158 50 18040992972848989706
20361792 2 18187650167499844142
20645477 70 18115584984634824031
20711985 344 17460313248585667420
20871998 22 18334013874013096608
21028194 46 10447933870942311403
230 275 8718548268421523982
23552423 10 18409733997091529511
2748010 2 18264194821393610014
369184 2 17418372489207747425
5084963 1 18341616996813744162
81228 2 17896034343369985284

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
5.07
1.72
1.13
0.64
0.17
0.18
2.18
0.47
-0.91
-0.58
0.18
-0.2
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.05

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
