7672
  -OEChem-10171908063D

 14 14  0     0  0  0  0  0  0999 V2000
   -3.0465   -0.0007   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.0008    0.8658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    0.0004    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.2082    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.2077    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.2077   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -1.2082   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.0005   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    0.0000   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    2.1560    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.1552    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    2.1481   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.1489   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -0.0008   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7672

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.49
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.48
3 0.18
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001DF800000001

> <PUBCHEM_MMFF94_ENERGY>
21.0333

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409728478148062557
14128692 85 17917991667811626039
14390081 3 17385437722331003925
16945 1 18410586084406633458
21040471 1 18193848260785391664
23402655 69 18338226082133227989
23552423 10 18266469697787228946
2748010 2 17979089489348179156
29004967 10 18335995198277127794
5084963 1 17822869695704065235

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.73
1.29
0.8
2.08
0
0.02
0
1.03
-0.73
-0.02
0.28
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.383

> <PUBCHEM_SHAPE_VOLUME>
97.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$