29986572
  -OEChem-04242409553D

 14 13  0     0  0  0  0  0  0999 V2000
    1.6768   -0.1064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.8576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -0.8117   -1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -0.8114    1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.1933   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -0.5274    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.0779    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    0.2838   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    1.7992    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    0.7371   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    1.7990   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -1.1454   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -1.1451    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    0.6048   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  3  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29986572

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
14
8
6
11
4
25
15
21
22
5
16
10
9
20
23
18
19
17
2
3
13
7
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.31
14 0.18
2 -0.35
3 -0.65
4 -0.65
5 0.11
6 0.43
7 -0.2
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 8 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
01C98F0C00000001

> <PUBCHEM_MMFF94_ENERGY>
2.4698

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410855477593101449
12932764 1 18113054926616209703
14325111 11 18410856568788854369
14390081 3 18259984881570592821
170605 34 18338518646272248336
18342897 55 17702936066958509996
190213 19 16225765207982316117
23235685 24 17988639726687082652
23552333 60 18335699425412519048
3248919 1 18060134332454448171

> <PUBCHEM_SHAPE_MULTIPOLES>
160.6
5.83
1.07
0.91
4.13
0.13
0
0.86
0
-0.61
0
-0.52
-0.24
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.37

> <PUBCHEM_SHAPE_VOLUME>
109.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
