NMPC 610-Azulene (9231)
  -OEChem-12012306273D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.4810    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -0.7132    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    1.1786   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    1.6089    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -1.5885    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    0.0518   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    1.2221    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -1.2996   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.1161   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    2.2056   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -2.0924    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    2.6786    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -2.6534    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.1405   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    2.0065    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -2.1915   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -0.1393   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9231

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 7 rings
7 1 2 5 6 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000240F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.3237

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.18

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11712555358963329365
12524768 44 18125724491423207895
12897270 3 18410292527359936519
14325111 11 18410856594126401313
16945 1 18410856559724211591
18185500 45 18338516309646418082
19973954 147 18410858741493725449
20201158 50 18409726240238174510
21040471 1 18194683897996236032
23402655 69 18268412561410675421
23552423 10 18334015029179951255
241688 4 18121783820406076816
2748010 2 18410573993778328644
369184 2 18410572881508405883
5084963 1 18272934946354157330
528886 8 18411132532779218473
63268167 104 18411703153607624968
66348 1 18410575076199744874

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.5
1.81
0.62
0.24
0.02
0
-0.05
0
-0.36
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.035

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
