8266
  -OEChem-10091907293D

 23 24  0     1  0  0  0  0  0999 V2000
    1.8711   -0.1490   -2.3225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    2.1114    0.9749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    2.8518   -1.4506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    0.8234   -2.2604 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.5669    0.5907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    1.9381    2.6439 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -3.0820   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -2.2579    0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -2.2134    1.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.1529   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    0.1234   -0.8884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6581    1.0333    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0851   -1.1260   -0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9399   -0.5000    0.5988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2146    1.2012   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.6903    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    1.2315    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.1753    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -0.9147    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -1.5967   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -0.8060    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -3.7759   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -2.5491    0.2248 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 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 18  2  0  0  0  0
 10 19  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8266

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.57
11 0.43
12 0.43
13 0.06
14 0.06
15 0.58
18 0.66
19 0.66
2 -0.29
22 0.5
23 0.5
3 -0.29
4 -0.29
5 -0.14
6 -0.14
7 -0.65
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 9 18 anion
3 8 10 19 anion
7 11 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000204A00000001

> <PUBCHEM_MMFF94_ENERGY>
74.2441

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.634

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18128821837079499880
10948715 1 17323247381495031365
11578080 2 17973449793435635252
12423570 1 10789994867674988836
12716301 132 16613932720869568376
13024252 1 14355560739717466784
13140716 1 18120949553305669657
144361 1 17176627093682429564
14817 1 11174981811815115413
15001771 113 18052269396510233787
15852999 172 17755821360836442853
15881359 60 17544432764136770893
16945 1 18266203723458044973
22344851 12 8199036510462322892
22344851 262 17898886515123610865
22344851 341 18200330830823835304
2334 1 17761506076702315259
23419403 2 17327397715767150067
23559900 14 17841462262249267382
2748010 2 18116997667923375293
5845 1 10892420590366708885

> <PUBCHEM_SHAPE_MULTIPOLES>
378.75
3.28
3.01
2.17
0.71
0.93
-0.45
0.53
0.35
-0.21
0.48
-0.57
-1.14
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.905

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$