4167268
  -OEChem-04182405343D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.5320    2.6687   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -2.6687   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    1.4487    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -1.4485    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.6957   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.6958    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.4417   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.4417   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.6733    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.6732    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    1.3943    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.3942    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    0.6963    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.6964    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    2.4807   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -2.4807    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    1.2394    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -1.2395    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    2.4578    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    1.0187    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -1.0183    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -2.4576    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4167268

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.11
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.57
20 0.4
21 0.4
22 0.4
3 -0.9
4 -0.9
5 0.09
6 0.09
7 0.47
8 0.47
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 5 6 11 12 13 14 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
11

> <PUBCHEM_CONFORMER_ID>
003F966400000001

> <PUBCHEM_MMFF94_ENERGY>
43.6154

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266740173268071110
11132069 177 18341608183714900216
12382932 28 18412260644779036384
12423570 1 12535046603957896858
13140716 1 18410856516774513121
13380535 76 18266455404341614279
13897977 150 18339075995440603173
14325111 11 18410575084826791104
14790565 3 15595564016985384681
15775835 57 18335709295205095376
16945 1 18410573985531233286
17804303 29 18413387614744522354
193761 8 17690279309406274223
20510252 161 18272090512897615464
20871998 184 18273216412793817519
21501502 16 18410575089279812588
22802520 49 18057621883818364462
2334 1 18410575119159960837
23402539 116 18271231824333724559
23463225 33 18408041801377726432
23552423 10 18261112993295779228
23559900 14 18343024368546867100
241688 4 18410291419348136105
2748010 2 18410573993873261183
2897 32 18336547114485971718
5084963 1 18058725793455416258
528886 8 18339074900107742361
53812653 166 18342735213013700856
6333449 129 18411416211163907068
8809292 202 18335426720780223034

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
4.38
2.46
0.59
0.7
0
0
0
0
-0.77
0
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.383

> <PUBCHEM_SHAPE_VOLUME>
141.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$