419889
  -OEChem-04262407173D

 19 18  0     0  0  0  0  0  0999 V2000
    1.1763    0.4452    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -1.5568    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.6543    0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    0.5630    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.2403   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -0.3337    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -0.2649   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    0.7331   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.1845    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    1.2117   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.8585   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -0.9176    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.8942    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.8963   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    0.2231   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    1.3820   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    1.3840    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    1.2097    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.1028    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
419889

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
29
13
28
19
12
10
25
7
32
11
18
26
15
24
23
33
21
20
22
6
30
3
2
14
5
4
8
27
16
31
9
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
18 0.36
19 0.36
2 -0.57
3 -0.99
4 0.06
5 0.27
6 0.66
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0006683100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5296

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17385443211214876997
14325111 11 18410573989462281670
14390081 3 18341611495071531193
21293036 1 18201437003740113461
23235685 24 18410570690916861828
5460574 1 9295290542856458372

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
5.7
1.04
0.58
0.15
0.28
0
-1.82
0.01
0.03
0
0.03
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.228

> <PUBCHEM_SHAPE_VOLUME>
95.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$