5375921
  -OEChem-05112420293D

 26 27  0     1  0  0  0  0  0999 V2000
   -2.8468   -1.9908    0.1554 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    0.8648   -0.4911 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    1.8021    1.5723 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.4010    1.8566 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -0.7662   -2.3974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    2.0029    0.7443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.1322   -0.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0053   -0.4466    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    1.0248   -0.8527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6509   -0.2747   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.8302    0.4962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8438    0.6702    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    1.0046   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.7021    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -0.9086   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    2.0831    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -2.1959   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    1.9154   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -0.5677   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -0.1543   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -0.9905    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821   -0.4132    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -0.1581    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.9707   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.3700   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    3.0936   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 16  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5375921

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
11 0.29
12 0.58
13 -0.28
14 0.29
15 0.29
16 -0.01
2 -0.29
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005207B100000001

> <PUBCHEM_MMFF94_ENERGY>
88.0284

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18340201985425636633
10948715 1 18339352093018266369
11578080 2 17532915139718725508
11680611 10 18410013195925438651
12423570 1 9451327666634674366
12507560 14 17904179465694960219
13024252 1 11247634808621421314
14648413 74 18059871523041856036
14787075 74 17691404530861356097
14817 1 12809287151024849692
15219456 202 18200602504663960653
15557651 10 17827955890433867213
16945 1 18127432080172744375
18186145 218 18339359661515591589
21524375 3 18124866013439529352
22344851 341 18336260249124844769
22802520 49 17773899565185109677
23419403 2 16248634185971375612
2748010 2 18341061808087786021
3286 77 17898272932364960325
5084963 1 18116174305259759365
528886 8 17769679515098365598
68250623 7 18127722445716044052
7364860 26 18335126566953799490

> <PUBCHEM_SHAPE_MULTIPOLES>
340.49
4.2
2.47
1.87
1.65
0.03
0.29
0.46
-0.02
-0.57
-1.08
-0.99
-0.63
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.339

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$