12296
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.3405    0.9291    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.1435    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.1953   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.7498   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -1.2554    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    1.1427    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.4054    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    0.4539    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.2240   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -0.0701   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -0.6441   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -1.7951   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -1.6410   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.9631    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -1.2403    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    2.1582   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    0.8930   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.1506    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.5108    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -1.0691    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    1.1148    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12296

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0000300800000005

>  <PUBCHEM_MMFF94_ENERGY>
4.7715

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18059573649885355504
20096714 4 17988362662604861620
21040471 1 16773799177517416015
24536 1 18261938730559540194
29004967 10 17094958857505791164
5084963 1 15913331346212593279

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.27
1.24
0.9
0.37
0.1
-0.13
-0.65
0.68
-0.44
0.12
0.16
0.05
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.125

>  <PUBCHEM_SHAPE_VOLUME>
92.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
