NMPC 282-2-Phenylethanol (6054)
  -OEChem-10132317283D

 19 19  0     0  0  0  0  0  0999 V2000
    2.5403    0.9305   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.5680    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.2714    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.4006   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.0257    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.2908   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    1.3035    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -1.0130   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    0.2841   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.5876    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    0.0978    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.0805   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -0.6024    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    1.8297    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -2.3050   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    2.3133    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -1.8064   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    0.5003   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    1.5262   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  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
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6054

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 0.14
3 -0.14
4 0.28
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000017A600000002

> <PUBCHEM_MMFF94_ENERGY>
18.5325

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18201435835614556010
12897270 3 18342460374003854134
15310529 11 17530959159898107689
15775835 57 18041286491077658780
16714656 1 18343300357858752067
16945 1 18272078392747598275
20645464 45 17345732162460116930
20653085 51 18115319885924957196
21040471 1 18055341453704860345
23552423 10 18264766567087164618
2748010 2 17981586467375309279
29004967 10 15051724296439367570
369184 2 8718825366557397991
5084963 1 18264762169082383946

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.67
1.37
0.84
1.42
0.05
0.02
0.21
-0.86
-0.43
-0.03
0.26
0.03
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.454

> <PUBCHEM_SHAPE_VOLUME>
104.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
