23618134
  -OEChem-04262409353D

 24 26  0     1  0  0  0  0  0999 V2000
   -1.5223    2.7548   -0.3855 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -2.7548   -0.3848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -0.0002   -2.3199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    0.0003    0.3634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    2.7321    0.0624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -2.7322    0.0627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -0.0001   -0.0554 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.7030    2.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.7023    2.5411 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.7916   -1.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3225   -0.7920   -1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8963    1.1261   -0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8964   -1.1262   -0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9120    0.0000   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.1916   -0.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7699   -1.1920   -0.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3568   -0.0001   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.6695    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.6693    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    1.1547   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -1.1551   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.3103   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -1.3108   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -0.0001    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  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 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23618134

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
6
7
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
12 0.43
13 0.43
14 0.58
15 0.29
16 0.29
17 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 10 11 15 16 17 rings
7 10 11 12 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0168625600000001

> <PUBCHEM_MMFF94_ENERGY>
88.4849

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.317

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18121217580317899876
10948715 1 18193278713477535929
12423570 1 11258224102060711925
13024252 1 15213304135637072308
13140716 1 18266742570112997414
14817 1 16689282939847090603
16945 1 18410843369863795614
19010151 120 17418100965464546208
20600515 1 15410607142160831925
20691752 17 17914301746034196847
21330990 113 16541847643346423810
21501502 16 18123191461509043575
22344851 262 18130792217861747748
2334 1 17978792642414439190
23419403 2 17483377995916823671
23559900 14 18271802480392008216
2748010 2 18048602808984038948
5845 1 11578327971450239253

> <PUBCHEM_SHAPE_MULTIPOLES>
407.84
4.15
2.99
2.03
2.13
0
1.08
0
-1
0.36
0.36
-0.99
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.962

> <PUBCHEM_SHAPE_VOLUME>
240.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$