439199
  -OEChem-05102410553D

 21 20  0     0  0  0  0  0  0999 V2000
    1.6004   -1.1600   -0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.3761   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.7101    0.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.5535    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    0.3199   -0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.2972    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.3602    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    0.1647    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -0.5618   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    0.6750   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.7168    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.9843    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.7030    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.4505    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -0.8864   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.1464    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    1.7370   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.2088   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    0.1851   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    0.5741    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621   -0.1601   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439199

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.3
13 0.37
16 0.37
2 -0.57
20 0.36
21 0.36
3 -0.73
4 -0.73
5 -0.99
6 0.36
7 0.57
8 0.57
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006B39F00000001

> <PUBCHEM_MMFF94_ENERGY>
10.0419

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17675922109956599501
12251169 10 11386371451896129000
12897270 3 18201999949461734562
12932764 1 16630232641665026849
14390081 3 17749105569578548305
15310529 11 18060416872213841735
15775835 57 16950279624228172476
170605 34 17821445755326940594
177051 138 11599710805915540741
20201158 50 18344148098319020218
20871999 31 18340755049124219119
21119208 17 18131634495266098724
21293036 1 18333447664422149235
22485316 2 13398631640926831492
23402539 116 18335128821785093550
23552423 10 18125722292484491203
528716 315 18341896328902435039

> <PUBCHEM_SHAPE_MULTIPOLES>
179.11
6.19
1.03
0.9
0.21
0.11
-0.06
1.6
1.61
-0.04
0.04
-0.23
-0.16
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.424

> <PUBCHEM_SHAPE_VOLUME>
111.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$