64689
 OpenBabel05082101303D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -0.4686    1.4259   -0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -2.2371   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -1.6499    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    0.5566   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    1.3826    1.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.4161    0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -0.9928    0.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1322   -1.0540   -0.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9793    0.1459   -0.7131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7495    0.3355   -0.2641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8386    1.4538    0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4996    0.2173   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -0.8622    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -1.7181   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402   -0.0073   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    0.3853    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    2.4260   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.6871   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    1.0753   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -2.9336    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -1.0373    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    1.4206   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    2.2840    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -0.4442    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 12  1  0  0  0  0
  9 15  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64689

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
5
4
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
0000FCB100000003

>  <PUBCHEM_MMFF94_ENERGY>
34.8445

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.948

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12550193721076340528
137420 1 15403271982512018156
14128692 85 18191022296684718918
16945 1 18408323285039382404
20653085 51 16953406734556797092
21040471 1 18336820991565309109
21922407 69 15214684125919980873
23559900 14 18341060722374040772
241688 4 15959772093123753987
2748010 2 18050845825315310109
4369600 1 18059862735649395340
5084963 1 17968648320561372095
528862 383 18113618949900167130

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.92
1.84
1.19
1.65
0.61
0.06
-0.2
-0.11
-0.3
0.33
-0.45
-0.28
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.261

>  <PUBCHEM_SHAPE_VOLUME>
120.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
