10927
  -OEChem-10261506423D

 15 14  0     0  0  0  0  0  0999 V2000
    1.2764   -1.2556    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.8896    0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -0.4293   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.6012   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    0.2366    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883   -0.0426    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -1.0647   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -1.0900    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.2429    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.2409   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.8498    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    0.8785   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -0.5200    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.6015    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    1.8885   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10927

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
14 0.37
15 0.37
2 -0.8
4 0.06
6 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
1 5 hydrophobe

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00002AAF00000001

> <PUBCHEM_MMFF94_ENERGY>
2.7936

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295277348648340295
14390081 3 18201154442342645745
20096714 4 18341894146758407136
21040471 1 18338799043085411238
23552449 11 18115857529883682370
29004967 10 18186807988816437585
5460574 1 9223236243258913029

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
3.39
1.01
0.59
1.44
0.14
0
-0.4
0.02
-0.41
0
0.06
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
199.07

> <PUBCHEM_SHAPE_VOLUME>
74

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
