NMPC 1150-Isobutylacetate (8038)
  -OEChem-12162301463D

 20 19  0     0  0  0  0  0  0999 V2000
    0.5748   -0.3627   -0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    1.2342    0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.1180   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    0.5497   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -1.3441    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    0.8807   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.1124    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470   -0.9522   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -0.4644   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    1.4295   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    0.8722    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -1.8115    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -1.0723    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -2.0983    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    0.4183   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.7433   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    1.2484    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -1.2389   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -1.8170    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -0.5639   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  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  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  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>
8038

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
7 0.66
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 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>
00001F6600000001

> <PUBCHEM_MMFF94_ENERGY>
6.5423

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18191017005174130113
12932741 1 18410292527365172278
12932764 1 17845657069868394652
14325111 11 18410854377801677981
14390081 3 18413383250498814161
19973954 147 18410013277261051377
20201158 50 18342739563805151990
23552423 10 18113621217669260198
29004967 10 18343304803049637800
3248919 1 18261664969338792444
5460574 1 9151174259437354565

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.84
1.26
0.68
0.5
0.15
-0.01
0.1
0.14
-0.18
-0.17
-0.05
0.03
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.373

> <PUBCHEM_SHAPE_VOLUME>
99.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
