NMPC 123-1-pyrrolidinylacetic acid (414564)
  -OEChem-10102316163D

 20 20  0     0  0  0  0  0  0999 V2000
    2.9538   -0.1815    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.8813   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.3065   -0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.2226   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    1.1190    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.1887   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    0.8514    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.9593    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.0069   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -0.5546    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -0.1344   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.8577   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    1.5019    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.7121    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -1.9334   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.7321    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    0.6214    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -1.8213   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -1.3037    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    0.4601    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  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
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
414564

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.5
3 -0.81
6 0.27
7 0.27
8 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 9 anion
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0006536400000002

> <PUBCHEM_MMFF94_ENERGY>
10.7636

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131060584640514571
12897270 3 18273218607537747943
14325111 11 18341894065122321602
14390081 3 18060698364428469833
16714656 1 18202567289167209471
20645464 45 17203887465805856386
21040471 1 18270967838558437579
23552423 10 18337959969700763711
29004967 10 15719397221804904206
3248919 1 18407479959515499935
369184 2 16732985340433379249
5084963 1 18186795885524627338

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
4.12
1.2
0.78
1
0.02
0.03
-0.3
-0.14
-0.46
-0.01
0.29
-0.1
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.022

> <PUBCHEM_SHAPE_VOLUME>
103.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
