NMPC 761-cis-2-(2-Pentenyl)furan (5370006)
  -OEChem-12012309183D

 22 22  0     0  0  0  0  0  0999 V2000
   -1.2475   -1.0589    0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.6518    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.2572    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    1.3780    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -0.7139   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.7682   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    0.9854   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.1168    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.0387   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.1898   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -0.2278    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    1.3153    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    2.4592    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -1.2722   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -1.0062   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    1.3741   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    2.0565   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -0.6169    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.1972    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -0.8676    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.2282   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -2.1993   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  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>
5370006

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 -0.01
13 0.15
16 0.15
17 0.15
2 0.32
21 0.15
22 0.15
3 -0.04
4 -0.29
5 0.14
6 -0.29
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
5 1 3 7 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>
0051F09600000004

> <PUBCHEM_MMFF94_ENERGY>
3.1291

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11383832696991285525
11031198 65 14345787232260298353
12716758 59 18334851727770002833
12897270 3 18264494064291581324
12932764 1 18201165463033411861
14390081 3 11241968191684177047
15310529 11 18339646757839276821
20201158 50 18343303639129623758
20653085 51 17458065958551024429
21028194 46 11169918290280861860
23552423 10 18261956357189641009
369184 2 11455900135083725821

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.22
1.42
0.89
1.27
0.03
-0.03
1.74
0.77
0.24
-0.03
0.17
-0.05
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.699

> <PUBCHEM_SHAPE_VOLUME>
119.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
