179394
  -OEChem-04252402143D

 21 20  0     1  0  0  0  0  0999 V2000
   -2.5687   -0.1893   -0.0531 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    0.2146   -1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    0.8103    0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -1.6364    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.6307    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.1869   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    1.8345    0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.1811    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    0.4877    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.4199    0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7321   -0.3164   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.1300   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -1.2504    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    1.5580    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.3944    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    0.3231    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    1.9517   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    2.1902    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.0647   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.6450    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -2.1041   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179394

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.24
10 0.33
11 0.66
17 0.36
18 0.36
19 0.5
2 -0.77
20 0.5
21 0.5
3 -0.77
4 -0.7
5 -0.65
6 -0.57
7 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 5 6 11 anion
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002BCC200000002

> <PUBCHEM_MMFF94_ENERGY>
-22.8854

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 10952044550825557890
12932764 1 17676195884157201281
14144814 61 18342457023618237426
14325111 11 18341050804175786753
14390081 3 14562529578608683892
14577589 140 17418096503352260877
15775835 57 18186806872014339643
20201158 50 18412826871602795098
23552423 10 18338796831061170441
3248919 1 18341317985606889849
93112 12 18410855486140721129

> <PUBCHEM_SHAPE_MULTIPOLES>
195.9
6.36
1.36
0.91
0.53
0.1
-0.3
0.67
-0.6
-0.28
0.2
0.4
-0.06
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.892

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$