21702790
  -OEChem-12282221023D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.0816   -0.9547   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.9492   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -0.4486    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    0.7852   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -0.1803    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -1.5873    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -1.4593    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.5798   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    2.0418    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    0.0130    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    1.4207   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -2.5801    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -2.3481    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -1.6297    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -0.1161   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.1136    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.0992   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.9225   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.0992    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    1.9541   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    1.9562    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    1.3592    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21702790

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.42
11 0.06
12 0.15
13 0.15
2 -0.62
3 -0.14
4 0.17
5 0.4
6 -0.15
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
014B288600000001

> <PUBCHEM_MMFF94_ENERGY>
26.468

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18340212886464441214
12932764 1 17458618991340199233
13380535 76 18194396929998843050
14325111 11 18410856589752195809
16945 1 18410573959413477766
193761 8 17906171003370193218
19973954 147 18410294709525310001
20201158 50 18337670815327510135
21040471 1 18266741479212474656
21501502 16 18337955696070692853
23402655 69 18124579909136849213
23463225 33 18263360292195066186
23552423 10 18408323285065716983
2748010 2 18337674242537189716
5084963 1 18273215313292609171
528886 8 18339073783463744139
53812653 166 18340762642103840328
63268167 104 18267026063550303097

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.67
1.87
0.6
1.21
0.45
0
0.42
0
-0.39
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.636

> <PUBCHEM_SHAPE_VOLUME>
124.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$