126537
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    0.9511   -1.5153    0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    0.6977   -0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0723    0.5713    0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2326   -0.7661   -0.5303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2645    1.4544    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.6825    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    1.3379    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -1.0325   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.0828   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.3930   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.3752   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    1.2121   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.4377    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -1.1420   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    2.5118    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    1.0667    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -1.2468    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.4353    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    1.9485   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    1.7482    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -2.0513   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    0.2742   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.4861   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.2715   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481    0.2531   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.1723    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340   -1.4202   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  1  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
126537

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.14
21 0.15
4 0.42
6 0.28
7 0.14
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 2 3 4 6 rings
6 2 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0001EE4900000001

>  <PUBCHEM_MMFF94_ENERGY>
16.7449

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.384

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18341338871869430468
10857977 72 18202272619998205145
11062470 55 15213017171940070743
12423570 1 9433841235917971780
12897270 3 18410293622640030397
12932764 1 18271516563754280397
14993402 34 18335987540192326501
15310529 11 17531239556795913533
15775835 57 18409173190237215461
16945 1 18341041986607927877
18185500 45 18410846676946415281
21040471 1 18199745843261310272
23235685 24 18409728486526981029
23402655 69 18198608957867783917
23552333 60 18186794764633160896
23552423 10 18190743020509854027
2748010 2 18126848188180379485
29004967 10 16443346455400218980
369184 2 16225760809403055045
5084963 1 17632301172157419200
528886 8 18410854403597920546
53812653 8 18410015437713730988

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.45
1.43
0.9
1.3
0.12
-0.03
-0.13
0.49
0.15
-0.17
-0.48
-0.05
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.243

>  <PUBCHEM_SHAPE_VOLUME>
128.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
