NMPC 927-Cyclononene (5463153)
  -OEChem-12012313033D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.7895    1.0772   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -0.2980   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    1.6674    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.4789    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    1.7988   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.6120    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    0.8481    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -1.5341   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.4687   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    1.7844   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    1.0452    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.2686   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.4971   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    1.1413    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    2.6816    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -2.3990   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -1.4454    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.8190   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    1.7190   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.5862    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.8801    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.7010    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    1.3364    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -2.4182   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -0.5569   -1.2875 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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463153

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
24 0.15
25 0.15
6 0.14
7 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00535C7100000001

> <PUBCHEM_MMFF94_ENERGY>
13.235

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9119224603265554103
16945 1 18412262830737866373
18185500 45 17689710866136940299
21040471 1 18265054643559984276
21922407 69 13715097213623567661
23235685 24 18337667632577525668
241688 4 18194964045711981928
2748010 2 18194965368572510468
5084963 1 17603300487865493206
66348 1 18266742368017458385

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.46
2.32
0.84
0.09
0.13
0.02
0.07
-0.35
-0.05
0.31
-0.07
-0.07
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.457

> <PUBCHEM_SHAPE_VOLUME>
112.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
