NMPC 444-5-Acetoxymethyl-2-furaldehyde (66349)
  -OEChem-11112300463D

 20 20  0     0  0  0  0  0  0999 V2000
   -1.0099    0.4046   -0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.1283    0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.0583   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.9413    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -0.6341   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -0.5269   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.5871    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.1079   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -1.1066    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    0.2949    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    1.0453   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    0.9906    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -1.5303   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    0.0490   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.5137    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.5896    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    1.9496   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    0.3854    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    1.9762    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    1.1216    0.9453 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  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66349

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
21
29
5
27
6
26
28
1
9
18
7
30
22
8
20
14
34
10
13
33
4
15
12
25
16
3
31
17
23
24
32
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.66
11 0.59
12 0.06
15 0.15
16 0.15
17 0.06
2 -0.43
3 -0.57
4 -0.57
5 -0.04
6 0.46
7 -0.15
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001032D00000002

> <PUBCHEM_MMFF94_ENERGY>
7.7321

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16630514155233328253
122479 349 18412261761291172040
12251169 10 17603586330749792053
12932764 1 18201443618464775886
14252887 29 11674883277460684020
14897335 6 18335135367468480151
15775835 57 18040715852905670802
17846911 113 18408036295335407857
18186145 218 17203057365061089966
20279233 1 18131071558645946022
20645464 45 18411705395649287527
20645477 56 18412262860823788376
20645477 70 17203334377672301806
21119208 17 15697997418535661533
22926399 37 16630524059364570529
23380061 50 18342173397052724576
23402539 116 18335975476415539319
23500284 214 18411704274852610649

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
7.77
1.26
0.91
2.68
0.2
-0.05
-3.58
-0.77
-0.77
-0.21
0.66
-0.01
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.054

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
