129297
  -OEChem-04252400333D

 18 17  0     1  0  0  0  0  0999 V2000
   -2.9253    1.1107    0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    1.3427   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.7728   -0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -0.8673    1.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.8944   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.8006   -0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7136    0.2743    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    0.4812   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.1263    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -1.8392    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -0.9485   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -1.6288   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.2254   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    0.3060    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -1.7121    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.0875    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    0.6029   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.0089    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129297

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
14
25
13
20
6
10
24
9
3
18
21
22
11
19
23
7
5
16
8
15
4
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
15 0.36
16 0.36
17 0.06
18 0.5
2 -0.57
3 -0.57
4 -0.99
6 0.33
7 0.06
8 0.45
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 1 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001F91100000001

> <PUBCHEM_MMFF94_ENERGY>
5.1994

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17418100913856477324
12932741 1 15864069840943851707
12932764 1 17676771980952897951
14325111 11 18342181076253802671
14390081 3 18412268358397900933
15775835 57 18410300215404468668
170605 34 18335988670169573796
21040471 1 17989201547048560230
23235687 12 18337950086964788671
23552423 10 18271529671947430471
23552449 11 17604138225673820842
29004967 10 16081091467414007230
3248919 1 18271800194820553895
5084963 1 17988364758638767790

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
4.61
1.2
0.89
1.54
0.14
-0.12
1.19
-0.01
-0.33
-0.03
-0.25
-0.12
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
304.209

> <PUBCHEM_SHAPE_VOLUME>
100.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$