NMPC 1390-Pentanoic acid (Valeric acid) (7991)
  -OEChem-12162307273D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.7319   -0.7273   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    1.3125    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    0.2153    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.5499    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.6973    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    0.3543   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    0.0924    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.8715    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.8738   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -1.1882    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -1.2155   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -1.3268    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.3385   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -0.2443   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.9797   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    1.0106    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2216   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7991

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
16
3
18
4
21
8
19
13
7
17
15
20
5
12
10
2
14
11
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
17 0.5
2 -0.57
5 0.06
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001F3700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.2187

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14201391698768338862
12932764 1 17346871248111632686
14325111 11 18410575063536480002
14390081 3 18412823582026884160
16714656 1 18341894108140650799
23552423 10 18190463761921007850
29004967 10 16271930406475834098
3248919 1 17023192612811803226
5460574 1 9295290542919807370

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.83
0.99
0.59
2.05
0.15
0
0.2
-0.05
-0.36
0
0.07
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.413

> <PUBCHEM_SHAPE_VOLUME>
86.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
