NMPC 1026-Estragole (8815)
  -OEChem-12162302243D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.1554   -0.1779    0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -0.2921   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.3334   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.4508   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    0.9051   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.2150    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.4122    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    0.9439   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.0449    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    1.0787    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    0.9986    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.3231   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    0.3657   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -2.3898    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.8147   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -2.3179    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    1.9064   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.7438    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    1.4259   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.8255    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    0.9243    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    1.1435    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.7218   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8815

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
22 0.15
23 0.15
3 0.28
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
6 2 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>
1

> <PUBCHEM_CONFORMER_ID>
0000226F00000001

> <PUBCHEM_MMFF94_ENERGY>
31.416

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17385729109781114268
10857977 72 18333734636582491370
11031198 65 16917071070703697412
11062470 55 18130788953628580289
11132069 177 18408886234860908821
11401426 45 18335132099224825197
11543360 7 16128363883429459709
11769659 78 13695880262968148769
12119455 92 17703784804272833286
12251169 10 18260826029593717200
14325111 11 18411702071212549702
15775835 57 18408319995331778170
16945 1 18187091645557439383
17846911 113 18411976953530622552
18186145 218 17988092092513218252
19026448 5 16200154244649495375
20528008 55 18341890805405732696
20645464 45 18272089413654856766
20871998 184 18199192969217269846
21293036 1 11455884767469129714
21501502 16 18120655996274926580
22485316 2 11891333170790416240
23235685 24 18409445869189189927
23402539 116 18342164570731472541
23402655 69 18265602188452581349
2748010 2 17899982629679779711
369184 2 18335975433027665350
53812653 166 18412542098175389425
6333449 129 18271519896348429718
7364860 26 18197215837242272150

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.3
1.38
0.79
1.25
0.21
0.03
-2.51
-1.59
-0.28
-0.05
0.29
-0.04
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.815

> <PUBCHEM_SHAPE_VOLUME>
129.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
