12215
  -OEChem-07212422493D

 18 17  0     0  0  0  0  0  0999 V2000
    2.8136    0.7360    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -0.7359    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -1.4583   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.4582   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.3838   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.3845   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -0.2554   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.2552   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    0.2992    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -0.2982    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.4675   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.4681   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -0.2859   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -0.2870    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    1.1848    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    0.2868   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849    0.2882    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -1.1836    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  3  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12215

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.28
11 0.15
12 0.15
2 -0.43
3 -0.57
4 -0.57
5 -0.14
6 -0.14
7 0.71
8 0.71
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00002FB700000001

> <PUBCHEM_MMFF94_ENERGY>
18.9469

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15647049382498695751
12932764 1 17274808147587891206
14325111 11 18410573946502020225
14390081 3 18412824677127558536
15310529 11 18343579616511018791
170605 34 18335421275025260338
20201158 50 18335422382594124819
20279233 1 17749114391520716763
20645477 70 18339356353910888183
21293036 1 17561084726263882952
23402539 116 18187917413128570951
23402655 69 18412538782745532133
3248919 1 17845367748033893911

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
7.37
1.07
0.58
0
0
0
0
-0.01
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.521

> <PUBCHEM_SHAPE_VOLUME>
112.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
