NMPC 073-(Z)-Methyl isoeugenol (1549045)
  -OEChem-10072302063D

 27 27  0     0  0  0  0  0  0999 V2000
   -1.4698    1.7114    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -0.4697   -0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -0.6634    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.5694    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.5254   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.5004    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.7581   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.6891   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.7361    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.0700    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    2.7014   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.1788   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -0.8895    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    1.3583    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -2.6719   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -2.5453   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -1.5342    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.0886    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    2.3034   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    3.0528   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    3.5475   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    2.1448   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    1.1565   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.1137   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -0.2659    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -1.9411    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -0.7801    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  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 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 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>
1549045

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.29
11 0.28
12 0.14
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 0.03
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0017A2F500000001

> <PUBCHEM_MMFF94_ENERGY>
55.3046

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18059568126541530106
11206711 2 18272076184855008773
12186901 62 18270973349223011844
12932764 1 17560505249260709834
13380535 21 18056769719251351505
13380535 76 17980748347261898069
14614273 12 18339358539927480653
14993402 34 18271803592218916815
15490181 8 17408803216178357121
15775835 57 18336836307814708628
16945 1 18271512174050011386
17844478 74 18411421704569640043
193761 8 17981324486944198115
20510252 161 18201718436046810920
20511035 2 17624392208888659814
21501502 16 18196367018359636203
22959321 54 18261114136063385932
2334 1 17765701812715472170
23402539 116 18342728654756876046
23419403 2 15174116094093886258
23552423 10 18195245516489073378
25610 137 18334017232582583145
2748010 2 17984700017532116398
353137 74 18408880754609265536
537710 114 18336833107568012685
53812653 8 18411420617900605534
57177213 63 18408888399746257822

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.49
2.17
0.84
1.78
1.23
-0.02
0.13
-0.08
-1
-0.35
0.12
0.04
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.534

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
