NMPC 384-4-((1E)-3-Hydroxy-1-Propenyl)-2-methoxyphenol (91753526)
  -OEChem-10152314533D

 25 25  0     0  0  0  0  0  0999 V2000
    2.3066   -1.4230   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    1.1105    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.9421   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    0.4508   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.6031   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.3859   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    1.7219    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.8852    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2236   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    1.9391    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.6592    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -1.5120    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -2.6900   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -1.5690   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    2.5539    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    2.9343    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.7940    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -2.5415    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.5238    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -1.1556    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -3.3971   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -2.6644   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -3.0670    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    2.0463    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    0.6887   -1.3572 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  9  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  9  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 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 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>
91753526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.29
12 0.14
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.53
24 0.45
25 0.45
3 -0.53
4 0.03
5 -0.15
6 0.08
7 -0.15
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 donor
1 3 donor
6 4 5 6 7 8 10 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>
9

> <PUBCHEM_CONFORMER_ID>
05780C3600000001

> <PUBCHEM_MMFF94_ENERGY>
43.4076

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18340216283545792726
11471102 22 18339653359288270571
12138202 97 17823117038976568789
12524768 44 18410569552898182543
12716758 59 17968374529439402953
15219456 202 18408322185585698729
16945 1 18271803566143164216
17990270 104 18409448093950665731
18186145 218 17970617490437565173
18380122 1 18189340250110505203
19049666 15 18334856065755433089
193761 8 18054228722352818112
20201158 50 18336264630244798115
20645477 70 18271797987360371031
21061003 4 18269848664602386633
21501502 16 18127411155140012168
23526113 38 18264190466460373349
23552423 10 18266182729742415212
23559900 14 18117556233206421450
2748010 2 18410856538228282798
568465 68 18126011700117682944
576247 118 17482035208720196383
81228 2 17477487504326240400
8809292 202 18261116210005017315

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.5
2.34
0.98
1.04
0.92
0.07
0.6
0.27
-1.3
-0.03
0.72
0.15
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.944

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
