439250
  -OEChem-05102422413D

 26 26  0     1  0  0  0  0  0999 V2000
   -0.7240   -0.0474    0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0274   -1.2095   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    1.2813   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -1.2966    0.0096 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
    1.4667    1.1971    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.0049   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.0028    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.1676    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.1954   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.2112    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -1.0884   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -2.1616   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    2.0466    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    1.6486   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -1.9638   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -1.7568    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    2.1418    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    1.0063    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -0.5051   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.5367    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -1.1396    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.6188    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -0.1182    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.2312   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    0.3175   -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>
439250

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
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>
0006B3D200000001

> <PUBCHEM_MMFF94_ENERGY>
8.992

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411982459768178288
10857977 72 17458630051007567563
12032990 46 18337117786991298114
12138202 97 17313368025159846295
124424 183 17676753302044954650
12897270 3 18410286995473733820
12932764 1 17967529099080865355
14325111 11 18412262869482353176
14993402 34 18130780174731193478
15310529 11 17095239233039387304
15775835 57 17418380172835655331
16945 1 18412542115460591060
17844478 74 17967822647537712061
19026448 4 16588021312364508918
19026448 5 16056878035632848588
20201158 50 18260264127237711371
21040471 1 18268428125743953260
23235685 24 18341894103908889610
23402655 69 18195225756003954205
2748010 2 18124030122756503708
29004967 10 18334861601678153313
5084963 1 18262516025946284227
528886 8 18342171163564339467
63268167 104 18342733005331756795

> <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>
404.033

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$