8658
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.8511    1.7650   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.0507    0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    0.7844   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -0.5416   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    1.1216   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -1.5302    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    0.1331    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -1.1927    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -0.9150   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    2.4261    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    2.1523   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -2.5695    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    0.3958    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.9622    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.0980   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321    1.7096    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    3.0014    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    3.1161    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8658

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
2
4
1
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
15 0.06
2 -0.57
3 0.08
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000021D200000002

>  <PUBCHEM_MMFF94_ENERGY>
35.7842

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
161256 15 18336272352548426015
16945 1 18410855507467760599
18185500 45 18191309273430211015
193761 8 18338236076089316287
21040471 1 17545327839584660532
23552423 10 18190186856741702751
241688 4 18194398888092519161
2748010 2 18337950073926847503

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.83
2.47
0.68
0.55
0.44
0.03
-0.29
0.3
-1.58
0.14
-0.07
-0.12
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.961

>  <PUBCHEM_SHAPE_VOLUME>
111.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
