NMPC 1363-o-tert-Butylphenol (6923)
  -OEChem-12162307133D

 25 25  0     0  0  0  0  0  0999 V2000
   -0.0381    2.1900    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.2238   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -0.2064    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.6837   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    0.5000   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.4719    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.9999    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.4160   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.9977    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -1.4182    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.2113    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -2.2376    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -1.7008   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -2.2339   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    0.1033   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    0.3530   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    1.5811   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    0.3559    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.0372    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    1.5459    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -2.3937   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.9304    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -2.3588   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.2132    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    2.9150    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6923

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 -0.15
2 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.14
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
4 2 4 5 6 hydrophobe
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001B0B00000001

> <PUBCHEM_MMFF94_ENERGY>
42.9309

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18269559346915134030
12897270 3 18410570674006089646
12932764 1 18040156201656216994
16945 1 18338797797671495950
17844478 74 17749405744974799617
18185500 45 18413671326629099778
20201158 50 18335129869577895606
21040471 1 18194682794411037642
23552423 10 18333171673950045966
241688 4 18410290324094435408
2748010 2 18339078293369386926
29004967 10 18335144184851332936
369184 2 18259982656503259451
5084963 1 18190739928127879299
528886 8 18412824668347590098
63268167 104 18412261748464169088

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.62
1.81
0.9
0.4
0.08
-0.01
-0.47
0.05
0.09
0
-0.62
0.14
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.457

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
