442478
 OpenBabel05082101313D

 25 26  0  0  1  0  0  0  0  0999 V2000
    1.0361    1.7554   -0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    0.1121   -0.1777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7657   -1.2230   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.2955   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -1.6197   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.4398   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.8494   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -0.0183    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -0.3237    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    1.0288    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -1.4168    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.3366   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -1.1174   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -2.0378   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    2.1499    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.6244   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -2.4049   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -2.0347    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    0.8958    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.8478    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.1940    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.6086    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -2.0287   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -1.0322    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -2.0636    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442478

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
10 -0.01
11 0.18
22 0.15
4 0.18
5 0.18
6 -0.18
7 -0.04
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 6 7 9 10 rings
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0006C06E00000002

>  <PUBCHEM_MMFF94_ENERGY>
11.4178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.316

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16039115090178464631
12524768 44 18412263956130230262
12932764 1 18412546530676571324
13380535 21 18265347272798884270
15775835 57 18342463681023358833
16945 1 18336542845209501180
17844478 74 17967542271919615905
18185500 45 17979629366368099407
20653085 51 13542476357869410795
207724 885 18411702062664943114
21040471 1 18339358681555828380
23552423 10 18263077880646173990
241688 4 18338223977108304371
2748010 2 18337100151692057188
29004967 10 17894631491017929088
369184 2 18273206517294473849
5084963 1 18201427091113856311
63268167 104 18411977000785695337

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.91
1.73
0.85
0.45
0.02
0.17
-0.62
0.81
0.43
-0.18
-0.52
-0.07
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.851

>  <PUBCHEM_SHAPE_VOLUME>
126.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
