440917
  -OEChem-12171809303D

 26 26  0     1  0  0  0  0  0999 V2000
    0.7240    0.0471   -0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0276    1.2093    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -1.2814    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    1.2966   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.0396   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -1.1971   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -0.0051    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -0.0025   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.1682   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.1955    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    0.2109   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    2.1614    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.0883    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -1.6486    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -2.0468   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    1.7573   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    1.9634    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -2.1417   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.5372   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    0.5055    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -1.0058   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.6181   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    1.1402   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.1190   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.2310    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -0.3179    2.0924 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  7  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  6  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440917

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
18 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0006BA5500000001

> <PUBCHEM_MMFF94_ENERGY>
8.9921

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272079522049723105
11062470 55 16950565480250886237
12032990 46 18342746247153988175
12897270 3 18413111653740902764
12932764 1 17967529103381100908
14325111 11 18409449154754879221
14993402 34 18113625589993297796
15310529 11 16877657967861392661
15775835 57 17676774240089676708
16945 1 18412542115460591059
19026448 4 16056878035622299083
19026448 5 16660078906402436849
20201158 50 17989491813976085814
20645464 45 17846484955211857274
20645476 183 17822019751794192614
21040471 1 18267866090491971968
21293036 1 18410299133040782389
23235685 24 18410575080547466303
23402655 69 18124859194002122277
23552423 10 17899135193771903077
2748010 2 18051689138175888351
29004967 10 16487256577631759226
369184 2 18411407414970599778
5084963 1 18059582364516157376

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.03
1.25
0.93
0.52
0.01
-0.05
0.03
0.45
0.43
-0.06
-0.83
0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.027

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$