162268
  -OEChem-10091914083D

 45 45  0     0  0  0  0  0  0999 V2000
   -2.8900    1.6869    1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -3.2532   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -2.7743    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -2.1841   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -1.9213   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -1.6951    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -1.4289    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -0.8652   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -0.8262    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    0.4378   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    0.3385   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.9747   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    1.3885    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    2.5741    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    3.0834   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    1.4814   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    1.9831   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -4.0814    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -3.6692   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -3.6614    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -2.2299    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -2.6223   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -1.3418   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -1.0641   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -2.5190   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -1.1123    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -2.5629    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -2.2683    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -0.6991    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -0.6414    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -1.4747   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -1.6189   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -0.4959    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    0.9565   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    0.2341   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -0.0298   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    0.7120   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    1.1630   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.7347   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.8286    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    3.4099    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    3.5823    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    3.8436   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.8930    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    1.5683   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  3  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162268

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 0.14
12 0.06
13 0.45
15 0.14
16 -0.29
17 -0.29
44 0.15
45 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000279DC00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7491

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18266455399936124231
10616163 171 18337675208989422136
10708813 3 18411422808170454728
10730089 88 17914079528853593342
10759866 29 18040440997180548982
12038231 1 17617940231812399974
12539773 59 17559102182345353477
12553582 1 18338238150416569672
12596599 1 17916882213424133150
12838862 33 18266156448653271876
13122387 1 18194118512701314966
1420 336 18194402414434839570
14251705 54 18264490576809597000
14251745 187 17620754315959880648
14251757 5 18265638588047226942
14765038 42 18127155145177601712
14931854 50 18265894837915669126
20621476 7 18266190593885699619
20905425 154 17764594608838134190
21141583 151 18343024406442060136
21249577 28 18408885139881573124
21634736 98 18337677537294375868
3014063 31 17690276432000303871
44154327 71 18123192299106683513
58250162 1 18267008634910639272
6438718 38 18131632322302927406
7064713 232 18127683838455558736
7832392 63 18195525016134268838

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
6.53
4.41
0.93
1.15
0.35
-0.05
0.04
0.15
-0.07
-0.17
-0.11
-0.02
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.573

> <PUBCHEM_SHAPE_VOLUME>
210.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$