21702816
  -OEChem-12282221033D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.4773    0.8268    0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -2.0043    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.6997   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    0.3123   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.2632    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    2.1472   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -1.5897    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.0399    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.3000   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.0811    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.4701   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.5911    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    2.7183   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    2.2935   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -2.3887    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.4081    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.7420   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    2.0919    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.8288   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -1.1891   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -0.9665   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    0.3570   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21702816

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.42
11 0.06
15 0.15
16 0.15
2 -0.62
3 -0.14
4 -0.14
5 0.09
6 0.14
7 0.16
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
014B28A000000001

> <PUBCHEM_MMFF94_ENERGY>
34.4573

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18118690911456107630
12423570 1 13661017335127489622
12524768 44 18409454661003250942
13380535 76 18338231686817511994
15775835 57 18273222988589311505
161256 15 18194693570278372068
16945 1 18263645078343551218
18185500 45 18341610386969890807
193761 8 17905043656032991620
21040471 1 18337676446193016090
23235685 24 18337106881657772984
23402655 69 18339062832088508605
23552423 10 18264770969422965511
23559900 14 18124895684165835332
2748010 2 18265062499308681598
29004967 10 18187092719235875393
5084963 1 18200867375181157690
528886 8 18410008883598873176
63268167 104 18411131442073906909

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.83
1.96
0.77
0.91
0.06
-0.02
-0.56
-0.46
-0.72
0.06
0.4
-0.05
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.329

> <PUBCHEM_SHAPE_VOLUME>
124.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$