6857442
  -OEChem-05092409573D

 22 21  0     1  0  0  0  0  0999 V2000
    1.1516    1.0019   -1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.4535   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.3849    0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -0.5070    0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.4197    0.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2861   -0.4805    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -0.3724    0.5357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5797    0.2298   -0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4836    0.4799    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.7028   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.2397    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.3181   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.9167    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -0.8046    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    0.5582   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    0.8460   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -0.1160    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.3359    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    0.2796   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -1.5954   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.9566   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    1.1180    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857442

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
2
11
13
17
12
6
9
15
7
5
14
8
1
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.45
19 0.4
2 -0.68
20 0.06
21 0.4
22 0.4
3 -0.68
4 -0.57
5 0.28
7 0.28
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0068A2E200000003

> <PUBCHEM_MMFF94_ENERGY>
11.6571

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187358852963879450
11062470 55 18410288137903334003
12932764 1 16916773085503409760
14325111 11 18341891861751312306
15310529 11 17917705790540812246
15775835 57 17632576080161062191
177051 138 18411138047844598807
20201158 50 18186518825806329067
20645477 70 18200303317226804015
20711985 327 17603866689557336348
21293036 1 16877664573547578022
23552423 10 18334580092268039519
29004967 10 17022902311761747336
3248919 1 18040160616708257674
5084963 1 18186800279355402885

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
5.76
1.15
0.81
1.22
0
0.1
-0.75
-0.94
-0.14
0.08
-0.17
0.1
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
338.21

> <PUBCHEM_SHAPE_VOLUME>
114.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$