169019
  -OEChem-06042102393D

 18 17  0     1  0  0  0  0  0999 V2000
   -0.8369   -1.1843   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.1704   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -0.0057    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    0.0295    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.3404    0.2970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6948    0.3273    0.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8206    0.6837    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.6804    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -0.9774    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    0.9770    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    1.3726    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    1.2624   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -1.3654    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -1.2616   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -1.9636   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    1.5829   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.5000    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    0.5282    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169019

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
15 0.4
16 0.4
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0002943B00000001

> <PUBCHEM_MMFF94_ENERGY>
14.2336

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18131070394340439819
16714656 1 18412823551624372984
21040471 1 18060145327375586087
24536 1 17824815882787938976
29004967 10 17675927568970776608
5084963 1 18407762529993681865
5460574 1 9295285040818684112

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
3.79
1.02
0.78
0.04
0.01
0.09
-0.01
-0.64
-0.01
0.22
0
0
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
256.342

> <PUBCHEM_SHAPE_VOLUME>
90.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
