15374
  -OEChem-10091907373D

 18 17  0     0  0  0  0  0  0999 V2000
   -0.6029   -0.3889    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.3887    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.5296   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -0.5296    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.2239   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.2241   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    1.1901    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    1.1625   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -1.1765    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -1.1764   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.9644    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392    0.9762   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -0.8739   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.8440    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    0.4801   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.8581   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.8604    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -0.4800   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15374

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.63
11 0.36
12 0.36
2 -0.63
3 0.27
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00003C0E00000001

> <PUBCHEM_MMFF94_ENERGY>
-7.1958

> <PUBCHEM_FEATURE_SELFOVERLAP>
11.445

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410573967982189923
14390081 3 18341891891990410056
16714656 1 18412825780875884535
29004967 10 18333455326358955832
5460574 1 9295288343648534531

> <PUBCHEM_SHAPE_MULTIPOLES>
113.52
5.16
0.75
0.59
0
0
0
0
0.02
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
187.685

> <PUBCHEM_SHAPE_VOLUME>
79.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$