7094
  -OEChem-10091910553D

 34 35  0     0  0  0  0  0  0999 V2000
    0.7219   -0.0103    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.0103   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -1.2639   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    1.2632   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -1.2639    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.2631    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.2609    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    1.2619    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.2610   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    1.2619   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0101   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    0.0101    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.0242    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -0.0242   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -1.3340   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -2.1761    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    2.1595    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    1.3647   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -1.3340    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -2.1761   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    2.1596   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    1.3645    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -2.1363   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.3485    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    1.3200    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    2.1530   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -2.1363    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -1.3486   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    1.3200   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    2.1530    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    0.0096    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    0.0254   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    0.0095   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.0254    1.3287 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 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7094

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
2
3
7
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 3 4 7 8 11 rings
6 2 5 6 9 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>
00001BB600000001

> <PUBCHEM_MMFF94_ENERGY>
10.6025

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570690911976832
11132069 177 18410567409567297984
11471102 20 18411414003487361564
11769659 78 18410568491888487430
12032990 46 18410580586516250051
12932764 1 18410862061492902246
13380535 76 18410855464423518855
14144814 61 18410011018023442042
14325111 11 18410573989446593825
15219456 202 18411698789846921037
15442244 35 18194965141123782186
15536298 74 18342738524865820560
15775835 57 18410579482709661476
16945 1 18410854360616534020
18186145 218 18410857620501992972
200 152 18060127756970255591
20201158 50 18412826867334084591
20528008 55 18410851071009195453
20645477 70 18339637845919645055
20871998 184 18201161056924734063
21267235 1 18410583880756451907
21501502 16 18410855464423142086
21501925 9 18337378388484842810
23402539 116 18201711839488682061
23402655 69 18412259502307322573
23463225 33 18409166601904829644
23552423 10 18333450966835294455
23559900 14 18270957943518342082
2748010 2 18410575088963321132
3312278 4 18412830200249552123
5104073 3 18410856559650346563
57096353 35 18338797947710437358
57812782 119 18410852161593395397
6333449 129 18411417315234168351
69090 78 18413384333131168759
7364860 26 18343584036417390666
8809292 202 18334019414341989434
93112 12 18410855455838495357
9709674 26 18411423924867739638

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
6.46
1.68
0.67
0
0
0
0
0
0
0
0
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
490.682

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$