12051
  -OEChem-10091911263D

 18 17  0     0  0  0  0  0  0999 V2000
   -1.6305   -1.6130   -0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -0.0566    0.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    0.1924    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.0281   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.1705   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    1.9005    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -1.2809    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    1.2430    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -0.4173    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    1.6199   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    0.5991   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.2265   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.4248   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    0.0090    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340    1.3176    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    2.3598    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    2.7016   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -1.9893    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12051

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
18 0.06
2 -0.66
3 0.3
4 0.3
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00002F1300000001

> <PUBCHEM_MMFF94_ENERGY>
2.06

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18408328769538467933
20096714 4 18121775024271064176
21040471 1 18194394490199131488
23552449 1 18412541037540175664
23552449 11 17399494106350261771
29004967 10 17977101589194020546
5943 1 12730011911242306248

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.57
1.84
0.76
1.54
0.5
0
-0.62
0.15
-1.37
-0.03
0.07
-0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.363

> <PUBCHEM_SHAPE_VOLUME>
87.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$