13024
  -OEChem-12282221523D

 20 21  0     1  0  0  0  0  0999 V2000
   -1.6469    0.5486   -0.3794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1564    0.4513   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.8852    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -0.9036   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -1.7077    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    1.4547    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    1.4496   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -1.2502    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    1.0904   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.2479    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    0.8737   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.2503   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.7738    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    1.1486    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    2.4912    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    1.4393    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    2.4828   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -2.2819    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    1.8533   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.5048    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  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 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13024

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.15
12 0.15
13 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
3 0.03
4 -0.29
5 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 5 rings
6 2 3 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000032E000000002

> <PUBCHEM_MMFF94_ENERGY>
26.4846

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.235

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15033470578188924262
12524768 44 18267302028121181974
16945 1 18267303312242348934
18185500 45 18336822082471229838
19973954 147 18339081591751165900
21040471 1 18410857642071859444
23552423 10 18188207714405467142
241688 4 18261666038817434104
2748010 2 18409729525888013254
29004967 10 15719395001507272228
369184 2 16415477177052120854
5084963 1 17895748616338013700
528886 8 18338792312760875768
63268167 104 18336824182610101817

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.32
1.82
0.7
0.29
0.07
-0.02
-0.52
-0.28
-0.31
-0.09
-0.11
-0.07
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.609

> <PUBCHEM_SHAPE_VOLUME>
108.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$