28558
  -OEChem-05112423273D

 18 17  0     1  0  0  0  0  0999 V2000
   -1.0446    1.6331    0.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.5094   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    0.3912    0.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -1.8597    0.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -0.6697    0.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9656   -0.7871   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.5218   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    0.2610   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.5857    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -0.9433   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -1.6720    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    0.5636    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -1.8229    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -2.6901    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.5715    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    1.1797   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.1160   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.3989    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28558

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
7
6
5
11
3
10
2
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
12 0.36
13 0.36
14 0.36
18 0.5
2 -0.57
3 -0.9
4 -0.99
5 0.33
6 0.27
7 0.66
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00006F8E00000001

> <PUBCHEM_MMFF94_ENERGY>
4.6196

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17846486028726931900
137420 1 13733377599573884995
14390081 3 18342455937498043456
16714656 1 18338521935953427051
20096714 4 18122628249367347352
21040471 1 18337670798136916162
23235685 24 18410856525322496096
23552449 1 18339643472342113594
24536 1 18341894061022559082
5084963 1 17460052689888594059

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
3.31
1.47
0.8
3.06
0.27
0.08
-0.62
0.64
-0.8
-0.22
-0.24
-0.13
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
261.332

> <PUBCHEM_SHAPE_VOLUME>
91.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$