NMPC 694-Butanoic acid ethyl ester (7762)
  -OEChem-12012308323D

 20 19  0     0  0  0  0  0  0999 V2000
    1.1836    0.4465    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -1.5592    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.2484   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    0.5565    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    0.6585    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -0.3361    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -0.2597    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.7419   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.8744   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -0.9283    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.1796    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.2028   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.0614   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    1.2701    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    1.3279   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.8877    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -0.8919   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.2350   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    1.3895   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.3936    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 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>
7762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
32
28
11
18
20
21
16
12
31
17
24
8
22
10
23
9
15
7
29
26
27
5
14
25
4
6
2
30
19
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
6 0.66
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 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>
00001E5200000001

> <PUBCHEM_MMFF94_ENERGY>
0.6792

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113338591715076405
11062470 55 17385724686212693149
14325111 11 18410573989451725670
14390081 3 18341892965858776089
21293036 1 18202562899399461541
23235685 24 18410570690927411329
5460574 1 9295289443176019044

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.03
1.05
0.59
0.02
0.26
0
-2
0
0.06
0
-0.02
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.773

> <PUBCHEM_SHAPE_VOLUME>
99.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
