NMPC 1086-Glycerol .alpha.-monoacetate    (1,2,3-Propanetriol, 1-acetate)  (Acetin) (33510)
  -OEChem-12162303113D

 19 18  0     1  0  0  0  0  0999 V2000
    0.7800   -0.1898   -0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    0.4979   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -0.7362    0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    0.8360    0.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.6780   -0.0078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0070    0.9195    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -0.5774    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.0986    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -1.3296   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.5523    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    1.0664    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.8142   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.5200    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -1.4760    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.3390   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    0.0444    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -1.4242   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -2.2095    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -1.2496   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  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
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33510

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
27
6
36
45
33
21
34
5
41
2
17
31
42
19
3
12
20
51
40
43
30
24
47
14
28
26
35
15
10
44
7
29
32
4
22
9
11
49
13
50
39
37
48
46
25
8
16
18
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
15 0.4
16 0.4
2 -0.68
3 -0.68
4 -0.57
5 0.28
6 0.28
7 0.28
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000082E600000001

> <PUBCHEM_MMFF94_ENERGY>
11.4601

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336259132412411200
12897270 3 16588312699751341859
12932741 1 18334287631002239268
12932764 1 17313105198662031424
14390081 3 9871750165530839531
20201158 50 18335140911907230218
20653085 51 10665216047656995695
23552423 10 18041567940247486162
29004967 10 18341894103877390616
3248919 1 18410284783803121976

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
4.92
1.14
0.9
0.16
0.1
0.23
1.54
-0.36
0.38
-0.04
-0.34
-0.05
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.623

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
