2781066
  -OEChem-05062405223D

 22 22  0     0  0  0  0  0  0999 V2000
    2.3313    2.7057    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.7510    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649   -0.6396    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    1.4665   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.3613    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.7591   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    0.0442    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -1.2822    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    1.0232    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -0.5263    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -1.5940   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.5461   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    0.2049   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -0.4808   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    0.2551   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    1.3590    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.1276    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -2.6243   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   -0.7360   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    1.2899   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -1.5648   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419   -0.2000    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  3  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2781066

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
4
5
11
10
3
8
9
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.62
11 -0.15
12 0.16
13 -0.14
14 -0.14
15 0.71
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.5
3 -0.65
4 -0.57
5 -0.55
6 -0.62
7 0.12
8 -0.15
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
3 3 4 15 anion
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002A6F8A00000001

> <PUBCHEM_MMFF94_ENERGY>
38.0819

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410573989863175838
13081056 2 18407759244502027317
13167823 11 18342172293552604303
13922767 16 18410855455949317040
14123238 8 18260267447384587719
15196674 1 18410573964025138053
17802600 8 18408882923478384613
17834072 33 18341610455979576527
18186145 218 17967807254295684991
200 152 18131631171156486347
20606313 2 18410856564493932564
20645477 70 18340770351470449006
21267235 1 18340495482543491726
212847 35 18333453136084124332
22289505 5 18337386054811867524
23402539 116 18130780144882758565
23402655 69 18343019986546179364
23558518 356 17682677681581793922
23559900 14 18343018904678793826
3060560 45 18059864961038684094
351380 180 18409728456858024161
3545911 37 18412546539113421146
4047638 21 18411138056534539378
42 15 18261111850660528599
4214541 1 18410575072405911489
42788 4 18410575071962949255
4990 188 18201726136664820063
5104073 3 18408885165435158475
522135 26 18408323276628873638
58051976 100 18340486767669915087
602551 16 15936989538028775985
69090 78 18411696603888383223
7364860 26 18341612663761669008
77779 3 18410293618693105703
8272917 22 18271530797038932030
9709674 26 18411425037343468527

> <PUBCHEM_SHAPE_MULTIPOLES>
282.99
10.4
1.95
0.59
11.25
1.01
0
0.33
0
-1.68
0
-0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.864

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$