NMPC 087-1H-Indene, 1,1-dimethyl- (29160)
  -OEChem-10072302103D

 23 24  0     0  0  0  0  0  0999 V2000
   -1.5296   -0.2968    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.3649    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    1.2123   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    0.9359    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -0.9273   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -0.9265    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.8971   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.4716    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.1560    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -1.2585   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.0442   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.6793   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.0040   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -0.7914   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.4845   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.7909    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -2.0031    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -0.4831    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    2.9676   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -2.4794   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    2.1597    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -2.1092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.1869   -0.0005 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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 13  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
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29160

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.15
11 -0.15
12 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.29
4 0.03
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 5 6 hydrophobe
5 1 2 3 4 7 rings
6 2 4 8 9 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>
000071E800000001

> <PUBCHEM_MMFF94_ENERGY>
33.6856

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.308

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409166597662772732
12423570 1 16739458384366300653
12524768 44 18052822442316335510
12897270 3 18411131454853242502
13024252 1 17968380035323693389
14128692 85 17629746031931366271
16945 1 18338799038864283972
18185500 45 18270955868384447991
21040471 1 17906170651051012644
23552423 10 18334296439985340588
241688 4 18126555954067973155
2748010 2 18410573972525226628
29004967 10 18335146435250704752
369184 2 18410854326267358224
5084963 1 17989200482033593394
528886 8 18410570690948471555
8030462 33 18335421248991634670

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.47
1.8
0.91
0.89
0.38
0
-0.65
0
-0.02
0
-0.62
-0.27
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.969

> <PUBCHEM_SHAPE_VOLUME>
120.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
