NMPC 1268-Methylester pentanoic acid (12206)
  -OEChem-12162305303D

 20 19  0     0  0  0  0  0  0999 V2000
    2.2048    0.7166    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -1.3666    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.2408   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    0.5835    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    0.6563   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -0.3069    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.1453   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    0.1032    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -0.8668   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -0.9240    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    1.2452   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    1.2212    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    1.2798    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    1.3046   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -0.9378   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -0.9574    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    0.3033    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -0.5068   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -0.5029    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    0.8962    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12206

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
7 0.66
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002FAE00000001

> <PUBCHEM_MMFF94_ENERGY>
2.7508

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17821730541723423380
11062470 55 14129058123043128645
12932764 1 16845278415875978625
14325111 11 18410575080378680613
14390081 3 18343862216806305153
20645477 70 18266733594053933375
20719005 15 18410575097880355147
23235685 24 18408036329520813090
29004967 10 18187652392229548001
3248919 1 16660657219443371905
5460574 1 9295288343996772101

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.25
0.95
0.59
1.55
0.15
0
-0.03
0.05
-0.15
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.895

> <PUBCHEM_SHAPE_VOLUME>
99.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
