8035
  -OEChem-05062420233D

 18 17  0     0  0  0  0  0  0999 V2000
    2.1471    1.3100   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -1.3102   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -0.5176   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    0.5189   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    0.0964   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -0.0964    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -0.8742    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    0.8732    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -1.1253   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -1.1864    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    1.1403    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    1.1743   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -1.5243   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -0.3253    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -1.4701    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    1.5164   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.3232    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    1.4763    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8035

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
22
2
15
13
17
8
4
11
3
9
5
10
6
20
12
16
18
7
21
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.57
3 0.06
4 0.06
5 0.45
6 0.45
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00001F6300000001

> <PUBCHEM_MMFF94_ENERGY>
5.5776

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15339111312828537585
12932764 1 17385714790275558342
14325111 11 18410855485908515072
14390081 3 18341610438536028097
19973954 147 18410013277218827361
23552423 10 18260830431507849750
29004967 10 16487260975657281714
3248919 1 17274831245980037895
5460574 1 9223232944338894853

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
5.19
1.19
0.59
0
0
0
0
0.1
0
-0.01
0
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
279.535

> <PUBCHEM_SHAPE_VOLUME>
97.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$