21901960
  -OEChem-05112407493D

 27 28  0     0  0  0  0  0  0999 V2000
    5.0644    0.3353    0.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    1.1551    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.4938   -1.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.1283   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -0.0205    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    0.9669   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    0.0746    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    0.9864   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -0.0096   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -1.4572   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -0.9251    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    1.0124   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.8186    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    1.1189   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    0.2034    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    0.8870    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.8669    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.8565   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    1.9563   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.8579    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463    0.2584    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    1.8322   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    0.0770   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.7311    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.7439   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.5393    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    1.9184   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21901960

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.36
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
2 -0.56
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.56
4 0.34
7 0.28
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 4 5 6 7 8 rings
6 9 11 12 13 14 15 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
014E328800000001

> <PUBCHEM_MMFF94_ENERGY>
39.7329

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 17530964670056786308
11132069 177 18410001157490829704
12119455 92 18335981978768873125
12251169 10 17458352939385495753
12500047 106 18060132146268771198
12932764 1 18336262427037364332
13024252 1 16443059513330982703
13214271 11 17603585231275048508
13221675 6 18113337496751577940
13581323 91 18201719565464895283
13675066 3 18187366536876812368
14943859 89 18413671309733956864
14993402 34 18343012277227725493
15219456 202 17676489393426514464
15309172 13 18340491075679952331
15653759 3 16588026805406439816
15775835 57 18409730668359850288
15852999 172 17775284936977599351
16945 1 18343300344894800356
17844478 74 16877946009727249421
18186145 218 17489314027309117933
187816 3 17418366987602703861
200 152 18187076295745243391
20645477 56 18342457049768024516
23402539 116 17489867111648995689
23557571 272 17702665608941756264
23559900 14 17168703004245475938
2748010 2 17758946031275242686
276578 36 17774458074416699059
305870 269 17843130207833410849
3248919 1 17418097641487010684
3286 77 16588598620050858904
69090 78 18335976511001023327
74978 22 18130503127945061392

> <PUBCHEM_SHAPE_MULTIPOLES>
299.71
7.11
1.56
1.21
5.5
0.46
-0.08
-1.68
-1.17
-0.6
0.6
-0.94
0.3
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.722

> <PUBCHEM_SHAPE_VOLUME>
169.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$