NMPC 261-2-methyl-2Z-butenoic acid (643915)
  -OEChem-10132317223D

 15 14  0     0  0  0  0  0  0999 V2000
    1.2337    0.6789    1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    0.8016   -1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -0.6904   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -0.2067   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -2.1407   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    1.2284   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.3289   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -0.9232    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -2.3804    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -2.3716   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -2.7911   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    1.4436    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    1.9389   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    1.4156   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    1.3517    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643915

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
15 0.5
2 -0.57
3 -0.12
4 -0.29
5 0.14
6 0.14
7 0.71
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D34B00000001

> <PUBCHEM_MMFF94_ENERGY>
12.4474

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8349517376767682891
16714656 1 17976844277650420191
20096714 4 18334864900302837317
21040471 1 18411136965301538319
24536 1 18114180774962443077
29004967 10 17466526507057956123
5943 1 11391479980503128650

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.02
1.72
0.88
1.39
0.67
0.05
-0.38
-0.02
-0.71
-0.04
-0.27
-0.32
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.238

> <PUBCHEM_SHAPE_VOLUME>
83.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
