7834
  -OEChem-10091907283D

 13 13  0     1  0  0  0  0  0999 V2000
    1.5133    0.5284   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    0.1166    0.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2059   -0.8716   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    0.5957   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.3691   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    0.1545    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -1.5197    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.3077   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    0.7220   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    1.5796    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.3557   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -0.4955    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    0.0041   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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
  4  5  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>
7834

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.05
3 -0.05
4 0.09
6 0.1
7 0.1
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001E9A00000002

> <PUBCHEM_MMFF94_ENERGY>
2.7017

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8142077671936792347
20096714 4 18334857237949325340
21015797 1 8646181741638594920
24536 1 18339066095561993901
29004967 10 18341897402369926531
5460574 1 8862948277258674161
5943 1 11811446096264098560

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.39
0.91
0.67
0.8
0.08
0.03
0.32
-0.13
-0.11
-0.04
0.01
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
174.142

> <PUBCHEM_SHAPE_VOLUME>
64.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$