11040
  -OEChem-04182418553D

 15 14  0     1  0  0  0  0  0999 V2000
   -2.0391    0.8047    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.6471    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992    1.4307   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.2272    0.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4765   -1.4028   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.3054    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -0.2636   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -0.4955    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -2.2593   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -1.7155   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.1334   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.0057   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    0.5895    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.0248   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -1.1087    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11040

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.4
2 -0.43
3 -0.57
4 0.34
6 0.66
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002B2000000001

> <PUBCHEM_MMFF94_ENERGY>
4.2223

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9871751299444299690
16714656 1 18338239241290211966
18185500 45 18408882953527182002
20096714 4 18335709363887648905
21040471 1 18269839709558287137
23552423 10 18262799712667745510
24536 1 17678454392609562969
29004967 10 17822019691780266368
5460574 1 9655570803458450082

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.91
1.28
0.67
1.17
0.03
-0.01
-0.47
0.03
-0.4
-0.19
-0.05
-0.03
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
230.998

> <PUBCHEM_SHAPE_VOLUME>
81.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$