NMPC 328-3,7,7-Trimethyl-1,3,5-cycloheptatriene (576718)
  -OEChem-10152314363D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.4566    0.1756   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    1.2434    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.3594   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.3999    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -1.2566    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    1.2192    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -1.7882    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    0.1608    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.1428   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    0.6292   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    2.1937    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    0.2107   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -0.3551   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    1.3669   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.2807    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    1.4061    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.3106    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -1.9675    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531    2.1300    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -2.8586    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -1.8415   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.1915   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    1.0877    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.3682   -1.0818 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  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
576718

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.28
10 0.14
11 0.15
18 0.15
19 0.15
2 -0.29
20 0.15
21 0.15
5 -0.29
6 -0.15
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 3 4 hydrophobe
7 1 2 5 6 7 8 9 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>
0008CCCE00000001

> <PUBCHEM_MMFF94_ENERGY>
28.7432

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12403822244845852699
13024252 1 14418127465205734344
15310529 11 16950276312929836600
15775835 57 18333452057809761190
16945 1 18412820287496752816
17844478 74 17967827036894009921
18185500 45 17474945424547146866
21040471 1 18410853287085778202
23235685 24 18411419518294084288
23552423 10 18121502353845337570
23559900 14 18271252716331252620
241688 4 16680905537485656226
2748010 2 18052253200362451984
29004967 10 18334019358581020713
369184 2 18409165510777382168
5084963 1 18042116720903331310
528862 383 18263084335860804563
528886 8 18413671313707164488
63268167 104 18271805675035182945

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.64
1.6
0.96
1.05
0.51
0.33
-0.87
0.16
0.21
-0.19
-0.55
-0.14
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.902

> <PUBCHEM_SHAPE_VOLUME>
120.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
