7962
  -OEChem-05052405033D

 21 21  0     0  0  0  0  0  0999 V2000
   -1.0356    0.0000   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    1.2637    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.2636    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    1.2615   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -1.2616   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    0.0000    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.0000    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    0.0000   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    1.3392    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    2.1552   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -2.1551   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -1.3392    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    2.1451    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    1.3345   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -1.3348   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -2.1452    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -0.0001   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    0.0000    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.8850   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -0.8848   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    0.0000    1.2021 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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 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
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7962

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001F1A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.6982

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410859862807224438
18185500 45 18341888589044306951
20096714 4 18339360884821199678
21040471 1 18194682789741673388
23235685 24 18410852200438076576
23552423 10 17973454199971587598
241688 4 17905894677853308584
29004967 10 18335423443561641329

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2.57
1.53
0.67
1.03
0
0
0
0.12
-0.38
-0.02
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.329

> <PUBCHEM_SHAPE_VOLUME>
88.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$