NMPC 1145-Isoamyl acetate (31276)
  -OEChem-12162301453D

 23 22  0     0  0  0  0  0  0999 V2000
   -1.2060   -0.6124   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    1.4034    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.3644   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -0.9706   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.0624   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    0.6446   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    0.3116    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.1841    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   -0.6585   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -1.1791   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -1.7084    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -1.5382   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.6167    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    0.7651   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    0.9458   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.5572   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    0.2080   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    1.2019    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    0.6265    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.3802    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.3542    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -1.2009   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -0.0137    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31276

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
11
10
9
8
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 hydrophobe

> <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>
00007A2C00000001

> <PUBCHEM_MMFF94_ENERGY>
8.1889

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411132554491444785
11062470 55 16009028397604084727
12162725 195 18113338600210117380
12932741 1 17346321526557288830
12932764 1 17847059969480584023
14325111 11 18411982433861380391
14390081 3 18130783438821994121
170605 34 17531821258914101028
21028194 46 18272652329037679446
23552423 10 18191028902313031343
3248919 1 18113618975738549243

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.11
1.04
0.96
2.38
0.14
-0.1
0.27
-0.19
0.25
0.05
-0.98
0.14
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.005

> <PUBCHEM_SHAPE_VOLUME>
111.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
