NMPC 937-Cyclopropanebutanoic acid (19758456)
  -OEChem-12012313063D

 21 21  0     0  0  0  0  0  0999 V2000
    3.7221    0.6378    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -1.3084   -0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.1059   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.8011    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    0.3952   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    0.6982   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -0.1164   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.7148    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -0.1142    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -0.5945   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -0.6830    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.7723    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    0.2276   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    1.3172    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    1.1592    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.5225   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.5709   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.9528    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    1.1335    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.5338   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454    0.1067    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19758456

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.1
11 0.1
12 0.1
13 0.1
14 0.1
2 -0.57
21 0.5
3 -0.19
4 -0.2
5 -0.2
6 0.09
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 1 2 9 anion

> <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>
012D7D7800000002

> <PUBCHEM_MMFF94_ENERGY>
9.6592

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17917994970673105812
11062470 55 18273214201022744825
12932764 1 17346306098924004692
14325111 11 18410855455949239093
190213 19 18260548922313734613
20201158 50 18335421265955440307
20279233 1 18333168371030531035
20281407 28 18408327683075246361
20645477 70 18271520884217515791
21293036 1 11386371452165193309
22485316 2 18334852822955014667
3248919 1 18186802491200256909

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.05
0.99
0.69
0.61
0.15
-0.01
0.37
-0.6
0.2
-0.01
-0.19
0.03
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.167

> <PUBCHEM_SHAPE_VOLUME>
108.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
