2723872
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -0.5237    1.4349   -0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -1.8915    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.0987    1.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -1.8478   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.6179    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -0.6907   -1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -0.6493    0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0865    0.4725    0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9744   -0.7804   -0.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7393    0.5412   -0.5565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8363    1.7484   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -0.0537   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -0.4316    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.0341   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    0.5863   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    2.1330    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    2.5686   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    0.7767   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -0.7469    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -1.7869    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    1.5008    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -1.6315    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    1.4558    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.0072   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  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  3  1  1  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 10 11  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2723872

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
4
2
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.28
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 0.56
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>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0029902000000005

>  <PUBCHEM_MMFF94_ENERGY>
40.5586

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.968

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17676758894050526982
12423570 1 12288182582494447439
13024252 1 14490742515992031696
16945 1 18337953497031730037
18185500 45 18341891857598750413
21040471 1 18262535731187809392
21922407 69 17060350603824564506
23235685 24 18335423516481360500
241688 4 18193838137236271176
2748010 2 18044942276940166516
29004967 10 18334019397193502129
369184 2 17458622375658546432
5084963 1 18268987592352342554
528886 8 18261098682580975389
63268167 104 18411137991746175933

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.95
1.78
1.11
0.47
0.29
-0.03
-0.01
0.3
0.4
-0.13
-0.59
-0.01
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.924

>  <PUBCHEM_SHAPE_VOLUME>
122.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
