18375105
  -OEChem-08192221133D

 33 34  0     1  0  0  0  0  0999 V2000
    5.5101    1.5367    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -0.5261    0.5706 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3988   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.4639   -0.1167 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4644    0.3481    0.0410 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3392    0.5449   -0.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9408   -0.8645   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.5319    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -1.8329   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.8305   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    1.5164    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -0.2620   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.2200    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    0.8983   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.0179    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    1.1004   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    0.1423    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    0.8750   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -1.2117    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.8701   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.2919    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    1.5414    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -1.5501   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -2.8457   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -2.4666   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -2.2686    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883    1.2104    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    2.5292    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -2.1272    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    1.6496   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    2.1609    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -1.7839    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    2.0144   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
18375105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
10
8
3
14
11
5
2
7
16
17
18
6
19
15
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.37
11 0.28
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.13
2 -0.52
29 0.15
3 -0.52
30 0.15
31 0.4
32 0.15
33 0.15
4 -0.84
5 0.91
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
6 12 13 14 15 16 17 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
011861C100000001

> <PUBCHEM_MMFF94_ENERGY>
55.9222

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18408318891630671389
10608611 8 18409444748403348164
11132069 177 18186240645011206669
11471102 20 18272933808673107442
12236239 1 16200432451098149290
12403259 415 18187644648319176101
12507560 40 18409168796485437903
12730499 353 18342184379537710594
13081056 2 18410012113435346260
13214271 11 18335700597949140063
13675066 3 18259991470171679251
13760787 19 17418088849361999439
13955234 65 18273214167154117386
14993402 34 15626223537067847080
15196674 1 18409166601820511499
15219456 202 18410576180133128878
15375358 24 18334295374596249771
15536298 74 18411140207896442831
17834072 33 17989201568734211479
18186145 218 18189334580537448687
19784866 170 18334577970791403216
200 152 17846494803535053883
20279233 1 18335426759303053330
20510252 161 18336826390635086465
20528008 55 18409449172093075375
20645477 56 18335417993184968905
20645477 70 18131073693134228022
21452121 103 18410568470988456274
22854114 59 18411981373057173336
23402539 116 18114736122538972407
23402655 69 18131348592083069229
23532345 42 17749394762785498519
23557571 272 18262252121528248906
23559900 14 18114190687805439502
2916195 48 18334009506116045089
296302 2 18413389851673475119
34934 24 18408316696638840311
3545911 37 18411140255483954832
4047638 21 18408605855601966538
449060 50 18412265051420639605
449060 62 18343865519925987666
495365 180 18130776842042592266
5104073 3 18262241023611942035
5374978 207 18259981557213009050
542803 24 16702305650298382251
633830 44 18268423547572644639
69090 78 18411979152823195759
7364860 26 18340485548337156422
77779 3 18341896255814131367
8272917 22 17846224302036397542
9709674 26 18409173216044267287

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
10.61
1.77
0.79
2.54
0.23
-0.01
-3.76
0.62
-1.43
-0.11
-0.02
0.01
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.468

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$