NMPC 255-2-Methoxy-3-vinylphenol (14123549)
  -OEChem-10132317203D

 21 21  0     0  0  0  0  0  0999 V2000
    0.2574   -1.8289   -0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -0.6021   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.2802   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -0.4825   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    0.1301   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    1.6552    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.5050    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    2.2676    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.3341   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -2.6639    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.0734    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    2.2839    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.9885    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    3.3388    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -1.2098   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -2.4578    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -2.5263    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -3.7049    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.5239   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.4668    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.9215    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14123549

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 -0.3
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.15
21 0.15
3 0.03
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 donor
6 3 4 5 6 7 8 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>
00D7821D00000002

> <PUBCHEM_MMFF94_ENERGY>
40.9999

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 17904213863919352116
13380535 76 17980469384740991196
16945 1 18412257307483789773
18185500 45 18196370316762481773
193761 8 17690560788651675876
20511035 2 17911519010626494412
20871998 184 16974472986249961007
21040471 1 18051409866248758509
23552423 10 17974580086898264574
23559900 14 17982468280635122412
241688 4 18125729984760057168
2748010 2 18194404617610624775
5084963 1 18130786763095084648
63268167 104 18271809076797195185

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.25
2.54
0.69
1.79
0.9
0.03
-0.32
0.03
-0.62
0.48
0.05
0.11
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.862

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
