61020
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.0567   -0.4879   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    0.0094    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.4910   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -1.4847    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    0.9016    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    0.5705    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.0451   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.2079    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    1.5792   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.8791    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -1.9487   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.8116    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    1.9668   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    1.3534    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61020

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
13 0.15
14 0.06
2 -0.28
3 0.14
4 0.14
5 -0.14
6 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 3 4 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EE5C00000002

>  <PUBCHEM_MMFF94_ENERGY>
8.9605

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9006764402356069913
16714656 1 18338520845210932572
20096714 4 18411421704527370384
21040471 1 18409730707272986328
24536 1 18126270948617602009
29004967 10 18114191817054387913
5460574 1 8935006966276087124

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.68
1.26
0.62
0.17
0.41
0.01
-0.26
-0.15
-0.2
0.04
-0.01
0
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
212.446

>  <PUBCHEM_SHAPE_VOLUME>
75.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
