637914
  -OEChem-10101915503D

 13 12  0     0  0  0  0  0  0999 V2000
    1.2323    0.5007    0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.3808   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.3161   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -0.1510    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.4145   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    1.3743   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    0.2743    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -0.4320   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.3096    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -1.1321    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.1604   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -1.0460   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -1.0343    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  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>
637914

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
10 0.15
2 -0.29
3 0.14
4 -0.07
5 0.28
6 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BBDA00000001

> <PUBCHEM_MMFF94_ENERGY>
8.4691

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 7925912581967101817
14390081 3 11530486644151219671
16714656 1 17967816050320200447
20096714 4 11242263956201775782
29004967 10 17704073992752389946
5460574 1 9295290538419027306

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
3.48
0.73
0.62
0.07
0.01
0
0.57
0.18
0.01
0.01
-0.02
0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
165.708

> <PUBCHEM_SHAPE_VOLUME>
66

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$