NMPC 213-2-Acetyl-2-hydroxy-.gamma.-butyrolactone (11073541)
  -OEChem-10132317033D

 18 18  0     1  0  0  0  0  0999 V2000
    1.9074    0.2987   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.4199    1.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.8085    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.8342   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.0341    0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2343    1.4912    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.5820   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -0.6272    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.1750   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.4588   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.7191    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    2.2180    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.7660   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    2.3566   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.3766    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    0.2651    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    1.5335   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    0.0217   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11073541

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
8
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
15 0.4
2 -0.68
3 -0.57
4 -0.57
5 0.4
7 0.28
8 0.66
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A8F80500000001

> <PUBCHEM_MMFF94_ENERGY>
10.7296

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10981196069731496090
13024252 1 16087876347774619082
137420 1 11462365044132161204
14128692 85 17988350559450442238
16945 1 18335987488731943885
18185500 45 18201715150148818382
21040471 1 17977383059907477180
23211744 25 17554318503289099889
29004967 10 18335983081968728851
5084963 1 17912099543943884308
68250623 7 18048896095052378009

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.48
1.51
1.15
1.09
0.06
-0.19
0.17
0.49
-0.72
0.02
0.27
-0.16
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
376.367

> <PUBCHEM_SHAPE_VOLUME>
107

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
