NMPC 1250-Methyl eugenol (7127)
  -OEChem-12162305093D

 27 27  0     0  0  0  0  0  0999 V2000
    1.8416    1.8535    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -0.6959   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.1090    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    0.0969    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.9775    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    0.7847    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.3883    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.4946    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -1.5810    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    0.3846   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    2.5510   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -2.0340   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -0.3454   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -0.7770    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    0.9368    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    1.9773    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -2.2422    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -2.6014   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    1.2550   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    2.9724   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.8851   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    3.3696   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -2.4198   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -2.6908    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -2.0089   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -0.0765   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.2174   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7127

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
7
19
14
10
13
15
21
17
12
18
6
22
9
16
1
20
8
3
4
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.29
11 0.28
12 0.28
13 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
26 0.15
27 0.15
3 -0.14
4 0.28
5 -0.15
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
6 3 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001BD700000005

> <PUBCHEM_MMFF94_ENERGY>
48.1809

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18268711786664293975
11206711 2 18191031101256880037
11471102 20 18410009922843795679
11680986 33 18339929311280170194
11806522 49 18130499764880180058
12138202 78 18334858320270800948
12932764 1 17385443224337071683
13380535 21 18120955033230310443
13380535 76 18266454493734694720
13690532 89 18342736265296778663
14181834 199 18412269440893073284
14250199 8 18410013238959591853
14251717 144 18413384337035713415
14648413 74 18262245537522342722
14897335 6 18268987764087841312
14911166 2 18336831904966795646
14993402 34 18341055125029320798
15219456 202 18188496886227206075
15219459 52 18342460352233858782
15477762 27 18343579616500768167
15848700 24 18269551650724123214
16945 1 18337402555801678226
17041 50 18260828155190916357
17134986 127 18046352104387598916
18186145 218 18259978259047390569
193761 8 18195534924407497450
19422 9 18060418028261579831
20473742 2 18333446556019945918
20645477 70 18411978075028945647
20671657 53 18339644417050412951
20715346 28 17822864189951656769
21029758 11 18341894039716534304
21130352 189 18333733494163544588
21501502 16 18267306623715161059
221490 88 18338238275287203859
23402539 116 18126562319526445702
23402655 69 18341887477302048117
23532345 88 18412255160073995149
23552423 10 18338242690339121138
23557571 272 14333138420735521995
2748010 2 18193851550371852250
3060560 45 18337943507233614695
3071541 158 18334019367387200612
7364860 26 18343584075051211912
81228 2 17833848070700465504

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.08
2.21
0.88
5.43
0.77
0.05
-1.01
2.05
-2.67
0.43
0.34
0.13
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.005

> <PUBCHEM_SHAPE_VOLUME>
149.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
