29575
  -OEChem-09292103143D

 22 24  0     0  0  0  0  0  0999 V2000
    2.3298   -2.8291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -2.8292   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0851   -1.2531    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849   -1.2532    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.9378    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312    1.9378   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.1205   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.7333   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.3907   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -0.3906   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    1.0034   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    1.0034   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -1.0921   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -1.0921   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    1.7048   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    1.7048    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -0.3916   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.0044    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    2.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.7923    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29575

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.08
11 0.08
12 0.08
13 0.18
14 0.18
15 -0.15
16 -0.15
17 0.18
18 0.18
19 0.18
2 -0.18
20 0.18
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.17
8 -0.17
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 acceptor
1 8 acceptor
6 10 12 14 16 18 20 rings
6 7 8 9 10 11 12 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000738700000001

> <PUBCHEM_MMFF94_ENERGY>
56.8209

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571790423487681
10616163 171 18339081613120949174
10967382 1 18410855417210254278
1100329 8 16898492313027349408
11471102 20 18410853265832578700
12107183 9 17764029060566590681
12507560 40 18411419531105107077
12788726 201 17417540107324359297
13140716 1 18411130351531911730
138480 1 17690280408961002947
14790565 3 18410862061493454404
15196674 1 18410575088958215109
15442244 35 18195528090950615922
15536298 74 18413671309929239500
16945 1 18410575084663143876
17492 89 18411136896883657899
17804303 29 18412547599981061645
1813 80 17022903458180412316
18186145 218 17822005393638919942
200 152 18131067143050268065
20510252 161 18343867701938445849
20645477 70 18272091574118475918
21267235 1 18410864260516567043
21279426 13 18339643338997739156
21421861 104 17896592887092695154
21452121 103 18343010130414120768
221490 88 18337116764852365834
23366157 5 18113621141051023274
23402539 116 18343013372708045773
23402655 69 18341891891837494300
23557571 272 18272661180828016269
23558518 356 18115030838831648811
23559900 14 18270114600714513114
2871803 45 18335416889352123542
3004659 81 18334577915500114908
335352 9 18338797806266686238
34934 24 18410851062081657186
350125 39 18337675204742103004
3545911 37 18410575127618163084
4214541 1 18410856551308467233
474 4 17676773188128956012
5104073 3 18410293609702316880
559249 180 18336260146019645490
59755656 215 18340491050311556350
633830 44 17313107475174033392
69090 78 18410571760848963261
7364860 26 18341050714477527438
77779 3 18410576188469719460
8809292 202 18334297599410694058
9709674 26 18411705374079862831

> <PUBCHEM_SHAPE_MULTIPOLES>
411.07
10.75
2.87
0.62
0
1.04
0
-1.63
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.298

> <PUBCHEM_SHAPE_VOLUME>
237.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$