NMPC 645-Benzocycloheptatriene (136080)
  -OEChem-12012306393D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.2809   -0.7002    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.5057    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.7096    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -1.3846    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.2301   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.3919   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    1.5304    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -0.6921   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.6962   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.0177   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.2024    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -1.3374    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -2.5771    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -2.4703    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -2.0844   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    2.4791   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    2.5145    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.2368   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    1.2397   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.0734   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    1.9360    0.2486 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  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136080

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.14
10 -0.15
11 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.28
20 0.15
21 0.15
3 0.03
4 -0.15
5 -0.29
6 -0.15
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 3 4 6 8 9 rings
7 1 2 3 5 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0002139000000001

> <PUBCHEM_MMFF94_ENERGY>
32.3123

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.157

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408889533358862717
12423570 1 15889973643551985784
12524768 44 18412266116514591271
12897270 3 18410292535944563879
13380535 76 18194678400717802032
14128692 85 18343582923519733630
14325111 11 18410011052499549621
15775835 57 18261963946302011613
161256 15 18339641247580748241
16945 1 18410855468749751457
17844478 74 18113914779153245593
18185500 45 17976256842125452098
193761 8 15600889277382840057
19973954 147 18410858775858862021
20201158 50 18413388743724887182
21040471 1 18336262465496819824
21501502 16 18411136943715919053
23402655 69 18341037546281930205
23552423 10 18334295387470426669
23559900 14 18270120086047165814
241688 4 18408888399587957048
2748010 2 17185595161405701713
5084963 1 18341617056880073760
528886 8 18411133640886075083
53812653 166 18341608239570743088
63268167 104 18410859819551706936
66348 1 18410573955091954836

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.98
1.83
0.72
0.39
0.01
0
0
0.7
-0.2
-0.15
-0.11
-0.04
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.573

> <PUBCHEM_SHAPE_VOLUME>
117.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
