67815
  -OEChem-04192402083D

 18 17  0     0  0  0  0  0  0999 V2000
    1.9681   -0.7444   -0.4016 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    1.9700    0.8305 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    1.8915   -1.0672 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    1.3917    1.0569 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -0.1834    1.7323 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    1.0166   -1.2812 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -0.5478   -1.6006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.0421    1.3115 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.4094   -0.2799 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.5190    0.9092 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.9917    0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0835   -1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -1.9622   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    1.1082   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.4445    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    0.2415   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -0.6646    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -1.4770    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67815

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.38
10 -0.34
11 -0.68
12 -0.65
13 -0.65
14 0.68
15 0.79
16 0.68
17 1.02
18 0.5
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 acceptor
1 12 acceptor
1 13 acceptor
4 1 11 12 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000108E700000001

> <PUBCHEM_MMFF94_ENERGY>
8.2102

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17541106359179081984
12423570 1 14877162896877055661
13024252 1 14997153275131397116
13299463 15 18187660088863631638
14817 1 15081086582797499264
16945 1 18129668482460108121
20201158 50 18340476764617112406
21061003 4 17845645955083909042
23419403 2 13068093929796698136
23559900 14 18118949323165697314
2748010 2 18340192085568217316
5084963 1 18270963552365829007

> <PUBCHEM_SHAPE_MULTIPOLES>
270.63
3.57
1.73
1.41
0.41
0.2
-0.08
-1.16
0.07
-0.03
0.02
0.07
0.13
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.652

> <PUBCHEM_SHAPE_VOLUME>
155.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$