18635
  -OEChem-05062403133D

 14 13  0     0  0  0  0  0  0999 V2000
   -1.9539   -0.7000   -0.0012 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.9571   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368    0.1233    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.9017   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -0.2529   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.7741   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623    0.7364    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.7895   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.5194   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.5614    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -0.9579    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    1.3726    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.4707   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.3770   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  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
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18635

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
11 0.06
2 -0.57
3 0.23
4 0.06
5 0.45
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 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>
2

> <PUBCHEM_CONFORMER_ID>
000048CB00000001

> <PUBCHEM_MMFF94_ENERGY>
5.5373

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410574006652797795
14390081 3 18413105069761876657
20096714 4 18411418457727182482
21040471 1 18338797930820925762
29004967 10 8214147347765320230
5460574 1 9223231845117508355

> <PUBCHEM_SHAPE_MULTIPOLES>
121.46
4.46
1.07
0.62
0.98
0
0
1.19
0.02
0.04
0
0.06
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.481

> <PUBCHEM_SHAPE_VOLUME>
84.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$