7095
  -OEChem-10261502433D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.7234    0.0003   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -0.0002   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.9586    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    0.7348    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.9588   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -0.7350   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.9588    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    0.7351    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    0.9586   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.7348   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.7130    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    1.3132    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.7134   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.3134   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -1.7054    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    1.3074    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    1.7049   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -1.3069   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992   -0.0004    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    0.0003    0.0002 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>
00001BB700000001

> <PUBCHEM_MMFF94_ENERGY>
38.256

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 13118001097920812762
10608611 8 18412820287418047288
10857977 72 18261110807168007533
11031198 65 12179852692830844418
11471102 20 12829204481854978166
124424 183 18339070515304822778
12932764 1 16153425056013433573
13296908 3 18413673512725274919
13538477 17 16588027947872840099
13581323 91 17676202481021194027
14144814 61 16081087073604382536
14993402 34 16153427250736635167
15219456 202 18343020003731355648
15279307 12 16153425056029336323
15669948 3 17603589672361182763
15775835 57 16153430532112586245
16945 1 17894911828239509505
17844478 74 18343308067224990585
18175812 5 18413107290006637845
18186145 218 14201400482224288026
190213 19 16081087082189048970
19049666 15 18196936573777391452
19422 9 16081370747609656346
200 152 14201395019162953211
20201158 50 18272090478506130686
20279233 1 18413106160435669438
20645464 45 18411133645492259227
20645477 70 12685355375276618161
20715346 28 18341612645937942283
21639500 275 13623823790001250022
23402539 116 18260534624288446349
23559900 14 18261109626532198494
3248919 1 16008466533929093425
369184 2 13479133493109123717
474 4 15287068266727619620
57812782 119 18413384336882622086
6333449 129 18335136492833976503
69090 78 18201432606221396103
77492 1 16081088177405689858
8030462 33 16298107600668613161

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
6.08
1.1
1.1
0
0
0
0
0
0.62
0
-0.62
0
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.67

> <PUBCHEM_SHAPE_VOLUME>
125.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
