NMPC 505-9-(1-Methylethylidene)-bicyclo[6.1.0]nonane (534869)
  -OEChem-12012303173D

 32 33  0     1  0  0  0  0  0999 V2000
   -0.1625    0.7439   -0.6936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1557   -0.8278   -0.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2875   -0.0286   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.6269    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -1.5179    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    1.7972    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.7968    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.0125    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    0.6155    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -0.5948   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -1.2725    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    1.2674    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    1.1746   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -1.3956   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    1.2915    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    2.6165    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -2.4750    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -0.9541    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    2.6730    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    2.0319   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -2.5758   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -2.2169    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    0.3323    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102    0.9803    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -0.3091   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -0.9390   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -1.2444    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -1.3652   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -2.1700    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    1.2507   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    1.3803    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    2.1489   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  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  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
534869

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.16
11 0.14
12 0.14
13 0.1
14 0.1
2 -0.16
3 -0.08
4 0.09
5 0.09
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 8 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0008295500000001

> <PUBCHEM_MMFF94_ENERGY>
24.1929

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409163307818232221
10857977 72 17967812764596450351
10980938 120 18413107268684827442
11132069 177 18409725132168169874
11471102 20 18410849923920741629
11471102 22 18335713779145652099
11806522 49 18264486355342470519
12251169 10 18411705357374162681
12696612 119 18410290315657533356
12932764 1 17677046841806501759
14251717 144 18338509841510274359
14325111 11 18411418453226701253
15219456 202 18335416863998947293
15501101 241 18260550013013842996
15536298 74 18273495676205073356
15775835 57 18129665325680504440
161256 15 18337105674972488036
16945 1 18410568513442250462
17834069 15 18410013195925574677
20201158 50 18334574624922371378
20645477 70 18341888602377862079
21501502 16 18409449189489027501
23463225 33 18408601470039625504
23552423 10 18408041831389893093
2748010 2 18123455099776691836
528862 383 18336255821166588666
528886 8 18412819188169682994
53812653 166 18410011018028755704
581208 293 18337666541676658711
63268167 104 18342741810078127784

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
5.26
2
0.77
2.52
0.05
0.03
-0.01
-0.58
-0.57
-0.22
-0.06
-0.02
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.574

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
