21732
  -OEChem-05032422433D

 24 26  0     1  0  0  0  0  0999 V2000
   -1.1090   -2.0129   -2.0538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    0.7069    2.7773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -2.4418    1.4420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -1.2569    0.6746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.7029   -0.2945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -1.1663    0.0431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.1490   -2.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    2.7564    0.3905 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -0.5689   -0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6506    0.4671    0.6134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7868   -0.7493   -0.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8179    0.3418    1.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3313   -1.0352    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.0624   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.2003    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    0.1638   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549    0.5898   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    1.2156    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -1.5560   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    1.5009    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -0.7831   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.8702   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    0.9823    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -0.7564    1.7658 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 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  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 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21732

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
11 0.43
12 0.43
13 0.58
16 0.58
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000054E400000001

> <PUBCHEM_MMFF94_ENERGY>
115.272

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.203

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18187642458012448907
10948715 1 18267027141719274809
12173636 292 18408888412457196852
12403814 3 18271526510608407053
12423570 1 14089768269315521099
13024252 1 14851602210848100547
13140716 1 16486403425455007378
144361 1 14316715286060413887
14817 1 16389505720367015087
16945 1 17986931085533161645
19765921 60 17913200962816896913
20510252 161 18187362168325321113
20511035 2 16482504316630644910
20600515 1 17900001583513316727
21524375 3 18196370308215238933
2334 1 16342321059487260608
23419403 2 16767567343417268599
23559900 14 18261673770465214794
25 1 17697886873272086873
2748010 2 16054382036636962848
298252 57 17201069271760061841
369184 2 18334579061739431234
430814 3 17898847950838976977
4340502 62 18122075195878952017
5845 1 15105159123035858845
74978 22 18260545594125458976
81228 2 17604724389719599329

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.97
2.33
2.29
5.83
0.1
-0.17
0.67
-0.24
-1.18
0.08
-1.53
0.05
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.171

> <PUBCHEM_SHAPE_VOLUME>
225.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$