91633
  -OEChem-10171906533D

 22 23  0     0  0  0  0  0  0999 V2000
    0.6670   -0.9782    2.3437 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    0.9032   -2.7597 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.4586    0.8347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -0.8486    2.0877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    2.1810    1.0088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   -2.8362   -0.8641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1736   -0.6437 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -0.0368   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -0.0919   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.4246    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    0.4069   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960    0.9874    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -1.2742   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.3686    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.4632   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    0.8846    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -1.3772   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    0.0754   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -0.2976    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -2.1198   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    0.8099   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.3815    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91633

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 0.18
13 -0.15
14 0.18
15 -0.15
16 0.18
17 0.18
18 0.18
19 -0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 8 10 11 14 15 18 rings
6 9 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000165F100000001

> <PUBCHEM_MMFF94_ENERGY>
53.8307

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260830401632956915
10366900 7 16773515464947393569
11640471 11 18115606845649141005
11725454 13 16914509088041009561
12236239 1 18186805781155683631
12500047 106 18131072589095205871
12553582 1 18198341956445713039
12596599 1 18113615655750389746
13083527 12 17270297023758158063
13134695 92 16515396383153613222
13538477 17 18409727331233668889
13583140 156 17417232270175761290
13965767 371 17324666391593312401
14289901 80 18273217516858862146
14787075 74 17976256064831589776
15219456 202 16630522938267238714
15309172 13 16515696549685518904
16752209 62 18340192077696097255
16945 1 18411981317096069397
18175812 5 17060338534818828260
18186145 218 17312828190504017078
18219364 16 15554443007048817103
19049666 15 16844746209098092983
200 152 17531240682040480279
20600515 1 18201994409218355921
20645477 70 16153694419388442306
21033648 29 16486965189817912338
21065201 7 18131354098458255934
21639500 275 16805891813039880364
22112679 90 18333447634109581741
23175994 123 15841562872356680354
23402539 116 18273497857827154396
23419403 2 17762010662171507069
23493267 7 17775008938115709266
23557571 272 17846789502663340949
23559900 14 17916877807352170854
23598288 3 18115584829852282921
23598291 2 17967810526945005855
3286 77 18265030557868724578
474 4 17751367402837374780
633830 44 17604735325070280118
7615 1 18260265282652479477
77492 1 18186804685902132375

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
7.9
2.13
2.09
2.95
0.1
0.21
0.92
-0.62
-3.31
-0.18
1.45
-0.05
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.244

> <PUBCHEM_SHAPE_VOLUME>
230.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$