NMPC 1126-Hexanoic acid (8892)
  -OEChem-12162301393D

 20 19  0     0  0  0  0  0  0999 V2000
   -3.2967   -0.8120   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.2715   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.4084   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    0.2939    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    0.5101    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -0.6729    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -0.2389   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.0567   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -1.0107   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -1.1153    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    0.9254    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.9722   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.1305    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    1.1936   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -1.2882    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -1.3260   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    0.4659    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -0.9026    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.8444   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -0.3453   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  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  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8892

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
23
4
26
2
15
5
24
22
13
11
9
21
6
16
17
12
20
10
8
19
3
18
14
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
20 0.5
6 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 8 anion
4 3 4 5 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>
000022BC00000001

> <PUBCHEM_MMFF94_ENERGY>
0.1252

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10952052255886214354
12932764 1 17274811459144949918
14325111 11 18410575076400243906
14390081 3 18412823581736766304
190213 19 17530964696216466674
3248919 1 17167871854441960130
5460574 1 9223234048150823146

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.71
0.95
0.59
3.13
0.12
0
-0.25
-0.03
-0.47
0
0.07
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.817

> <PUBCHEM_SHAPE_VOLUME>
99.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
