26204
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -0.1759   -1.5540   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.5902   -1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.4219    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -0.0405    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    1.5512   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -0.7327   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.5778    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.1260   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    0.2157    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.7993    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.8302    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.7978    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    2.3805   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    1.2170   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    1.9435   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -1.6066    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -1.0338   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -0.4299   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -0.7495    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    0.4637    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.9919    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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  8  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>
26204

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
2
3
8
11
6
10
4
5
9
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
4 0.06
7 0.51
8 0.51
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 3 5 6 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_CONFORMER_ID>
0000665C00000002

>  <PUBCHEM_MMFF94_ENERGY>
10.8611

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15936695972787834473
11062470 55 9583518689988800019
12716758 59 14620524380388682555
12932741 1 17313097557878087159
12932764 1 17603866706336200891
14390081 3 17458334243461473469
15310529 11 17748830717652450162
207724 885 18411421670288919002
21040471 1 18059855107729487834
23235685 24 18272374169659488520
23552423 10 18339918324527142358
24536 1 18128524041342953040
29004967 10 18186800249475176986
5084963 1 18410847789464400731

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.77
1.25
1.09
0.34
0.1
-0.06
0.4
-0.23
-0.54
0.32
0.4
0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.157

>  <PUBCHEM_SHAPE_VOLUME>
109.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
