521300
 OpenBabel05082101313D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.8038    0.9733   -0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -1.6190   -0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.2686    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -0.5797    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.0183   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    0.4757    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -1.1056   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.2230    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.0183   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    1.8988    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    1.1305   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    0.0061    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    1.3036    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    1.5547    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521300

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
13
16
15
3
5
9
4
2
10
14
6
7
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
14 0.4
2 -0.57
3 0.06
4 0.45
6 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 5 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>
4

>  <PUBCHEM_CONFORMER_ID>
0007F4540000000B

>  <PUBCHEM_MMFF94_ENERGY>
4.6308

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18126017197628491219
20096714 4 18335143085360959952
21040471 1 18413386527437327456
24536 1 17274556424229578152
5943 1 9609440217547506931

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.22
1.36
0.75
0.47
0.27
-0.06
-0.92
0.19
-0.22
0.22
-0.04
-0.04
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
197.417

>  <PUBCHEM_SHAPE_VOLUME>
73.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
