NMPC 1039-Eugenol (3314)
  -OEChem-12162302463D

 24 24  0     0  0  0  0  0  0999 V2000
    2.0666    1.4819    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.9369   -0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.5156    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -0.3684    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.5611    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.4237    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -1.7296   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.7904   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -1.8670   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.1086   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    2.3700   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    1.2627   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -1.3313    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    0.3063    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.5101    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -2.5758   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.8182   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.5407   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    2.8354   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    1.8386   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    3.1548   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -1.8416   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    1.5427   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    1.9441    0.3084 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 22  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3314

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
2
8
5
9
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.29
11 0.28
12 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
23 0.15
24 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>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00000CF200000001

> <PUBCHEM_MMFF94_ENERGY>
35.5333

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18337389443461656621
10608611 8 18334857225544458337
11206711 2 18196667197755345276
12932764 1 17822010895982825227
13380535 21 18124049067588474250
13380536 305 18410294692102672318
13922767 16 18411693262403359352
14325111 11 18411698824639208651
14415576 193 18411135818914762949
14648413 74 18334581264783380107
14897335 6 18199180861978184152
14911166 2 18341620274069223390
14993402 34 18271250426248514014
15219456 202 18335425694382960795
15279308 100 18408609183779575958
16945 1 18341061713329765850
18186145 218 18343310262095515161
20201158 50 18339642222633464815
20233049 118 18115027390209799772
20606313 2 18339077069208690583
20653085 51 18407761439235382521
21040471 1 18055073417765351322
21130352 189 18335420140768837252
21524375 3 18265891556465708673
21947302 44 18335697230768457553
23402655 69 18198613334143792805
23559900 14 17699588123842943452
25 1 18336548192712757975
2748010 2 18198071467509626530
3060560 45 18199461082814265687
3071541 158 18336553733125559524

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.24
2.13
0.81
3.94
0.52
-0.02
2.23
1.08
-1.36
0.38
0.13
0.07
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.034

> <PUBCHEM_SHAPE_VOLUME>
136.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
