NMPC 137-2-(1-pentenyl)-(E)-furan (5369956)
  -OEChem-10102316223D

 22 22  0     0  0  0  0  0  0999 V2000
   -1.6845   -1.0044   -0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.2351   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.4125    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.1898   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    0.0360    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.6689   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.2855   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.1151    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.2727    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -1.0067    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -0.0577   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    1.3267   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.5050    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -0.1515    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -1.2494   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    1.1208    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -0.2369   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.4401    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    1.7245   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    2.1898    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221    0.5618    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -1.9756    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5369956

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
9
6
14
10
4
5
3
13
12
7
1
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 -0.01
15 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
4 -0.29
6 -0.11
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051F06400000002

> <PUBCHEM_MMFF94_ENERGY>
3.9615

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18131351899366129640
12932764 1 17530676615411392788
14325111 11 18411139125833586102
177051 138 18408041801805156782
190213 19 18040716961234079746
20279233 1 17632301163562210190
20645464 45 17632581547849297055
20645477 70 13623798411450896504
20711985 327 17821733840432503876
20828058 21 18202004330971987404
21293036 1 11674881087148467812
22485316 2 18113330903966203146
23402539 116 18272362062858993733
42 15 18335701620393923634
449060 50 16630807733622921236

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.12
1
0.71
7.14
0.03
0.01
0.57
-1.4
-0.7
-0.02
0.22
-0.01
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.26

> <PUBCHEM_SHAPE_VOLUME>
119.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
