NMPC 092-1-Methyl cyclopropane methanol (137701)
  -OEChem-10072302123D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.0123   -0.3174   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    0.2014    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.8191   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.5872    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -0.1171    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    1.6395   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.4782   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -1.7542   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -1.3679    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -0.0904    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.6810    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -1.0372    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.9852   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    2.2560    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.8310   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.5293   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137701

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.1
16 0.4
2 -0.19
3 -0.2
4 -0.2
5 0.38
6 0.09
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>
6

> <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>
000219E500000001

> <PUBCHEM_MMFF94_ENERGY>
12.3647

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294992553551185579
20096714 4 17977953706241800360
21040471 1 17763183943956962224
24536 1 18200607980831749955
29004967 10 18409170991150533163
5943 1 16118597948136810234

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.86
1.27
0.88
0.75
0.68
0
-0.54
0
-0.27
0.15
-0.08
-0.13
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
222.492

> <PUBCHEM_SHAPE_VOLUME>
75.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
