7895
  -OEChem-04252423183D

 16 15  0     0  0  0  0  0  0999 V2000
    1.2198   -1.2777    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.4130   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    0.6021   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.2721    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.0572   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    0.8737    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.2185   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.2575    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -1.0683   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.0562    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.8969   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.9060    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -0.4735    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.4962    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    1.5002   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.2923    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7895

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
10
11
5
9
2
12
4
8
6
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
5 0.45
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 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>
3

> <PUBCHEM_CONFORMER_ID>
00001ED700000001

> <PUBCHEM_MMFF94_ENERGY>
0.2192

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9367051268659908783
14390081 3 18273213131565579129
20096714 4 18341894146848090912
21040471 1 18338517572488031438
23552449 11 18115576046348692130
29004967 10 18186526509513124105
5460574 1 9295293837254662433

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.62
1.04
0.6
1.37
0.18
0
-0.67
0.03
-0.4
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
205.336

> <PUBCHEM_SHAPE_VOLUME>
78.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$