20328
  -OEChem-10091907453D

 28 29  0     1  0  0  0  0  0999 V2000
    0.2595   -2.1771   -1.9329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -3.3881    0.3503 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -3.0512    0.3557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    1.2638   -2.0315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    1.8964   -0.5845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -0.8556    0.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2039   -0.1711    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1149    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -2.2537   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    0.7096   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -0.4121    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    0.2182   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    0.8132    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    1.3495   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    0.2276    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076    1.0927   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    1.6873    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    1.1085   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.8273    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -1.1439    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.9120   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -1.0857    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -0.3020   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.7125    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    2.0306   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.0319    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    2.2599    2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    2.5123    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20328

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
9
3
2
8
5
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.18
19 -0.15
2 -0.29
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.29
4 -0.18
5 -0.18
6 0.29
7 -0.14
8 -0.14
9 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 10 11 14 15 18 rings
6 8 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00004F6800000001

> <PUBCHEM_MMFF94_ENERGY>
58.4682

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18266767785649987441
10498660 4 18410011056990091977
11582403 64 16555043716042300536
12173636 292 18119531196042982372
12532896 13 18270387429716055834
12633257 1 16443333274019468104
12730499 353 18412268303312276169
12788726 201 17760078914482644110
12824470 246 12319471960485624444
12895836 83 18117295837633794436
12895837 130 17319323160910241108
13134695 92 17910374118358477026
13294875 104 18059276726438555362
13681431 1 17766844926861942758
14022347 108 17326895578688793914
14341114 328 16443350913445020533
14955137 171 17985820446015068930
15163728 17 17897476971392272124
15309172 13 18410293644320660321
15490181 7 18200023079158346282
16945 1 18190739932560126699
17134986 127 18412821417215745336
1813 80 17198265469638110310
18186145 218 17917437552711629152
21304303 94 16415470541718104733
21524375 3 18342734134929507946
21756936 100 16807024353752711388
22149856 69 18043267760747272857
2255824 54 18123184607021177567
22907989 373 17909840060560216725
23419403 2 17252651859139776162
23557571 272 17838343235197345408
23559900 14 17896884249105173935
238 59 18130787824184017999
25 1 17988375809599988096
2748010 2 18261686882810868203
3060560 45 17774996860694170236
3729539 64 18122936164949340110
458136 41 18338531754559967275
495365 180 18265883667201642481
5845 1 12324227348238975054
633830 44 17632589253084345713
6442390 28 18339367465096511523
7364860 26 18195800778324096691
7808743 9 18190181385165111220
81228 2 17621592143736051226
84936 182 18199745843483129705
9999458 23 17458908119933203610

> <PUBCHEM_SHAPE_MULTIPOLES>
400.36
7.24
3.26
1.68
4.68
3.43
-0.31
-6.94
-1.5
-0.62
-0.15
-1.22
-0.35
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.739

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$