181575
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.1312    0.8925   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.0364    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    0.0714    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -0.9603   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    0.8919   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    0.9229   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -0.1876   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.1832   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -1.4840    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -0.2277    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    1.0316    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.6316    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -0.9823   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -1.9720   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -0.6917   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    1.6089   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    1.9030   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852   -1.1698   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.3328    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -1.4731    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.6047   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  3  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  3  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
181575

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
8
3
9
5
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.15
16 0.15
17 0.15
18 0.15
2 0.14
3 -0.29
5 -0.15
6 -0.15
7 -0.14
8 0.49
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0002C54700000007

>  <PUBCHEM_MMFF94_ENERGY>
10.4642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16702300157140932864
11062470 55 18412823577552614256
12032990 46 18411985775361786882
124424 183 17346596335686824961
12932764 1 17313092055893339541
14251710 61 18337679718721271091
14325111 11 18411135861415912944
14390081 3 9439410133189409623
14577589 140 18201996621067886807
177051 138 18342175608860869383
18186145 218 11674873351827997644
190213 19 18412260640536705880
20281407 28 18410857638040551850
20871999 31 13840552925394106723
21293036 1 13479136804122772488
22485316 2 18408881820040775322
449060 50 17774715485045013296

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.12
1.23
0.71
1.53
0.2
-0.01
2.6
0.09
-0.51
0.08
0.3
0.04
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
332.037

>  <PUBCHEM_SHAPE_VOLUME>
113

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
