7095
 OpenBabel05082101303D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7234    0.0003   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.0002   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -1.2079   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    1.2079   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.2081   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -1.2081    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.2081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.2079    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.0002    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.0002    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -2.1885   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    2.1886   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    2.1889   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -2.1889   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -2.1480    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    2.1480    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    2.1476    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -2.1477    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.0003    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992    0.0004    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  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 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7095

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
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
19 0.15
20 0.15
21 0.15
22 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>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 3 5 7 9 11 rings
6 2 4 6 8 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00001BB700000002

>  <PUBCHEM_MMFF94_ENERGY>
44.8514

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851062082118405
11132069 177 18410848876022593856
11471102 20 18410851053507579500
11769659 78 18410568487593559106
12032990 46 18410580586516353987
12932764 1 18410862061492895748
13380535 76 18410572889935225895
14144814 61 18410855442948292771
14325111 11 18410856563934912769
15219456 202 18411699885063575021
15442244 35 18195246607494714514
15536298 74 18343301466287277572
15775835 57 18410862057198025888
16945 1 18410575084663078918
17844478 74 18113345197643926321
18186145 218 18336548222355425573
19973954 147 18410857663446644480
200 152 18059563707510481303
20201158 50 18412262817842648747
20528008 55 18411131450795632397
20645477 70 18339637845993517575
20871998 184 18201443635671149023
21267235 1 18410583880756458403
21501502 16 18410856563934756869
21501925 9 18337378388479574554
23402539 116 18201710739971773077
23402655 69 18341044138618937965
23463225 33 18408885114053753598
23552423 10 18261393377097628063
23559900 14 18270676464299450626
2748010 2 18410856563934757037
3312278 4 18412548725262285491
369184 2 18411700989249952241
5104073 3 18410573985151452128
528886 8 18410851062350715178
57096353 35 18338517576524497526
57812782 119 18410852161593343425
6333449 129 18411416215727802327
69090 78 18341889689046655671
7364860 26 18343864416224881126
8809292 202 18261398866108446418
93112 12 18410856555344822437
9709674 26 18411705399802278287

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
6.08
1.59
0.62
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
538.208

>  <PUBCHEM_SHAPE_VOLUME>
125.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
