NMPC 938-Cyclopropyl carbinol (75644)
  -OEChem-12012313063D

 13 13  0     0  0  0  0  0  0999 V2000
    2.1138    0.2343    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -0.0533    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -0.6139    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    0.8427   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.4098   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.0195    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.8796    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -1.2469   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    1.1879   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.5551    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.1358   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -1.4886   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.1932    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75644

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.1
13 0.4
2 -0.19
3 -0.2
4 -0.2
5 0.38
6 0.1
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0001277C00000001

> <PUBCHEM_MMFF94_ENERGY>
8.4274

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9078849462788996523
20096714 4 18189618237310157205
21015797 1 10374996680745559819
21040471 1 18117843187848803493
24536 1 17560240210917911234
29004967 10 17275390923152737331
5460574 1 9295293836948694362
5943 1 13325711050762718425

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.33
0.87
0.68
0.9
0.05
-0.01
0.09
-0.01
-0.27
-0.04
-0.01
-0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
177.323

> <PUBCHEM_SHAPE_VOLUME>
63.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
