62385
  -OEChem-10281500223D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.6818   -0.0257    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    0.0128   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -1.2054   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.1734    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -0.0458    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -1.1862   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.1925    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.0332   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    1.1854   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -1.1343    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -2.1554   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    2.1094    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -2.1104   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.1326    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    0.8169    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.9176    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    0.2149   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    1.5480   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.9869    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.9741   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -1.1220    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -2.0445    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62385

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.03
10 -0.3
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.14
21 0.15
22 0.15
3 -0.15
4 -0.15
5 -0.17
6 -0.15
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 6 7 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>
0000F3B100000003

> <PUBCHEM_MMFF94_ENERGY>
29.3889

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17988926673642038966
10857977 72 18410568517689816571
12032990 46 18341622511873739462
12138202 97 18041547058411846919
12897270 3 18412825759200652917
12932764 1 17918269882997745327
14325111 11 18410292527555160676
16945 1 18202283606287125802
17844478 74 18261403294588538875
19026448 5 16805322197719175946
193761 8 17548138831555816486
19973954 147 18408605881187439813
20201158 50 18410854335073687511
21040471 1 18268708479665595396
23235685 24 18412820283386395276
23402655 69 18198046003334500189
23552423 10 18260833687066634391
2748010 2 18268706280457944436
29004967 10 18413393128675447875
3248919 1 16515689952410121283
5084963 1 18341334504029920297
528886 8 18340481188396218225
53812653 166 18341608204973543376

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.9
1.45
0.67
0.42
0.01
0
0.09
-0.05
-0.37
-0.01
-0.09
0
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.547

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
