16760020
  -OEChem-04252404563D

 23 23  0     1  0  0  0  0  0999 V2000
    2.5229   -1.1823    0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.0571   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.9428   -0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    1.1621    0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.7100   -1.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    0.8498    0.7775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5017    0.9330    0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6036    1.8753   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -0.3248    0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1930   -0.1341   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -1.5244    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.0553   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.1914    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    1.3547    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    2.9089    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.7934   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -1.8143    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -1.2883    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -2.4066    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.0314   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.5945   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.8902    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -0.6653   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16760020

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.72
12 0.66
13 0.1
14 0.1
15 0.1
16 0.1
2 -0.57
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.65
4 -0.57
5 -0.99
6 -0.19
7 -0.1
8 -0.2
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 10 anion
3 3 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00FFBCD400000001

> <PUBCHEM_MMFF94_ENERGY>
35.3968

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17031914802384782400
14128692 85 17489305347190625999
16945 1 18262522605646316777
20711985 344 18054250742681650348
21040471 1 18186798114544160409
23552423 10 18338232798881589365
2748010 2 17471016246693896176
29004967 10 18337674225673961744
5084963 1 18340199782482005585
528886 8 17846215501795814837

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
3.69
1.56
1.06
0.79
0.21
0.1
-0.43
0.7
-0.02
-0.3
-0.21
-0.22
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.987

> <PUBCHEM_SHAPE_VOLUME>
126.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$