NMPC 482-7 Acetic acid, propyl ester (7997)
  -OEChem-11112300593D

 17 16  0     0  0  0  0  0  0999 V2000
    0.3301   -0.5326    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.3259    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.5742    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.3019    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    0.2523   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.1137   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.8869   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -1.2406   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -1.2284    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.9387   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    0.9372    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    0.8841   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.4024   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.8980    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -1.5056   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.5063    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.3610   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7997

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001F3D00000001

> <PUBCHEM_MMFF94_ENERGY>
1.9805

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14405180655949299699
12932741 1 17821734969776663803
12932764 1 17313094259517355091
14325111 11 18410856590079178467
14390081 3 18411698824623624697
29004967 10 18412545388378800930
3248919 1 17132123445983951559
5460574 1 9223232944629071171

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.88
1.01
0.59
2.12
0.16
0
-0.38
0.01
-0.5
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.286

> <PUBCHEM_SHAPE_VOLUME>
86.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
