NMPC 442-5-[(5-methyl-2-furanyl)-methyl2-furancarboxaldehyde (605272)
  -OEChem-11112300463D

 24 25  0     0  0  0  0  0  0999 V2000
    2.0288   -0.6077   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.2219   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -1.4760    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    1.1705   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    0.6583   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    0.9506   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    1.2534    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.8548    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.7016    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259    0.2583    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    0.9417    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -0.2196   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -2.2024    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.3520   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    0.6922   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.2432   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.2636    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    2.6752    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.3447    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    1.2119    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -2.4061   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -2.3106    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.9591    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -2.1617   -0.7844 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 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
605272

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.28
10 -0.15
11 -0.15
12 0.05
13 0.18
14 0.59
17 0.15
18 0.15
19 0.15
2 -0.28
20 0.15
24 0.06
3 -0.57
4 0.36
5 -0.04
6 -0.04
7 -0.15
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 5 7 8 10 rings
5 2 6 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00093C5800000001

> <PUBCHEM_MMFF94_ENERGY>
6.7955

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409167731465430199
11127187 94 14851895759210125553
11769659 78 18409166610420930641
12006461 19 18337392643317897610
12251169 10 18059570325749265492
12346177 29 18188482485196867173
12932764 1 17346308323922922340
13296908 3 18187077326231497988
13693222 15 18273215313340107817
13740256 8 18268430127890368358
13764800 53 12895068578290710237
1420 369 18335706069901330419
14251710 61 18335143085245201235
14252887 29 18261111919379927640
14350558 41 18188212112351634589
15239191 94 18260831436809934418
15375462 189 18059852934370469505
15775835 57 10592051262304748065
17134986 127 9295024443931440721
177051 138 18408886252061896399
17804303 29 18270971124308698046
18186145 218 7925633349184976332
19107657 162 18408318882618899522
19107657 9 12895066353587418976
193927 3 17967827071475561075
19422 9 18336553728825349820
200 152 17988062444834061381
20281407 28 18187927210291792996
20281475 54 18262522481577613806
20361792 2 17095529469681089764
20442098 301 18272363191897452126
20559304 39 18341054120075623244
20645477 70 17822853212015429823
20653085 51 9295290564305135725
20671657 53 17095515223274516853
21065199 12 18201715128900828936
21501925 9 18337669814631778765
22169311 14 18129942261019214632
22445834 79 18342736325441664452
22646028 28 18259985980807953059
23503958 8 18340488854907716610
23559900 14 18412255117119384840
31174 14 17916860343371995720
4072396 5 17917722301344761415
449060 23 17968097478120803616
5374978 207 18060422438945092609

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.57
1.92
0.93
1.48
0.57
-0.04
4.52
1.78
-0.14
0.11
-0.12
-0.2
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.305

> <PUBCHEM_SHAPE_VOLUME>
152.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
