NMPC 387-4-(1E)-3-hydroxy-1-propenyl)-2-methoxyphenol (1549095)
  -OEChem-10152314543D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.1540    1.7430   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -0.5729   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.9658   -0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.7518    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    0.4749   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    0.5394   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.9139    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.6228   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.8494    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.8194    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.2158    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    0.0941    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    2.4972    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    1.3982   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -2.8787    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -2.7623    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.8016   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.2091    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    0.3966    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -0.9240    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    2.7496    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    1.9401    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    3.4245    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -1.4708   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.6600   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549095

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.29
12 0.42
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.53
24 0.45
25 0.4
3 -0.68
4 0.03
5 -0.15
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0017A32700000001

> <PUBCHEM_MMFF94_ENERGY>
41.0687

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342452651900699144
12346645 44 18337953389641729947
12390115 104 18128836169612609969
12932764 1 17418078928288303518
13024252 1 12107778606144925551
13839132 238 18270965622255157814
13897977 58 18261959643087607356
14123255 52 18051132497371896945
14325111 11 18337950095749966874
14614273 12 18114734928801639679
15042514 8 18265334086960090227
15219456 202 18130230350425013286
15669948 3 18338225072525950986
15775835 57 18261956241362843104
16945 1 18409736179066972991
1741750 31 18342174410775880176
18186145 218 18196373624256486980
20510252 161 18342458123298624905
20645477 70 16702034054521945486
20671657 1 17762907567243575439
20871998 184 18270684280633956111
21501502 16 18267296539058149026
21524375 3 18196360438269135618
22485316 2 9583517612363309212
23402539 116 18341039805091901391
23557571 272 18130515209524392054
23559900 14 18200314287475331790
2748010 2 18193281780379675535
3071541 12 17836368146524052238
6333449 129 18411132515652174645

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.85
2.12
0.7
8.32
0.57
0.03
2.5
-0.21
-1.98
0.28
0.04
0.13
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.345

> <PUBCHEM_SHAPE_VOLUME>
145.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
