10326
 OpenBabel05082101303D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.4508    0.0000   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -1.2328    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    1.2328    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -0.7000    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.6999    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.4143    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.4142    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.7020   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    0.7021   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.0001   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    0.0000    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -2.0732   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -1.5274    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    1.5275    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.0731   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -2.4989    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    2.4988    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -1.2383   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    1.2386   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10326

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
16 0.15
17 0.15
18 0.15
19 0.15
2 0.14
3 0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000285600000001

>  <PUBCHEM_MMFF94_ENERGY>
22.1911

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.232

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17392185622537686221
12897270 3 18411136973796501559
16945 1 18410575084678903187
18185500 45 18338516322452179218
21040471 1 18266458883212357000
23402655 69 18268412565695099717
23552423 10 18333453157353134918
241688 4 18049725118176896224
2748010 2 17834397104490342582
29004967 10 18409171025541796586
369184 2 18410289211671518755
5084963 1 18272653467092970392
528886 8 18410851066392461873

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.11
1.62
0.63
0.21
0
0
0
-0.15
-0.08
0.05
0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.694

>  <PUBCHEM_SHAPE_VOLUME>
96.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
