21636918
  -OEChem-04242407053D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.7508    1.1546   -0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.1237   -0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    1.2990   -0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.7940    0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -1.3394   -0.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    0.7644    1.7656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.1540    0.5381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1059    1.0010   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -0.0175   -0.7521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2647   -1.1757    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -0.0254   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    0.1027   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.6606    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    1.6394   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    0.0789   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -1.1264    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -2.0235    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -2.0335   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.1690    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    1.6566    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    1.0305   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    1.3708   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21636918

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.27
11 0.66
12 0.66
18 0.36
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.99
7 0.33
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 11 anion
3 3 4 12 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
014A273600000001

> <PUBCHEM_MMFF94_ENERGY>
20.459

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.929

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16415471675125194219
12423570 1 16533701366302298715
12897270 3 17132115740474986468
12932764 1 18261968391840998268
13024252 1 15213296486437513547
14128692 85 17915171536761701711
14325111 11 18334010605469189996
15775835 57 18408325492568299916
16945 1 16773793718540097222
20645464 45 15502373473816083364
20653085 51 18261115132115789109
20715346 28 17095536114222018424
23402539 116 17240474849666488479
23552423 10 18129672880570332262
29004967 10 16298393495636176252
3248919 1 17704076157526573076
369184 2 18259990383080664808
5084963 1 18341890771156679722
528886 8 18334564716596154885
8030462 33 17060345071864411420

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
4.19
1.31
1.06
1.34
0.06
-0.37
-0.63
0.57
0.03
0.05
-0.48
-0.05
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.08

> <PUBCHEM_SHAPE_VOLUME>
123.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$