225358
  -OEChem-05191303353D

 23 23  0     0  0  0  0  0  0999 V2000
    3.4835    0.3673    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    0.3669   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.1306   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -1.5896   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -1.5898    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -2.3944    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -2.3946   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.5820   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    0.5821    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.9665   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.9667    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.6646    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.1985   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.1985    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    2.5127   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    2.5130    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7505    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -2.0409   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -2.0409    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -2.9993    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -3.0070   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -2.9987   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -3.0080    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
225358

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 0.54
15 0.15
16 0.15
17 0.15
18 0.37
19 0.37
2 -0.57
20 0.36
21 0.36
22 0.36
23 0.36
3 -0.62
4 -0.42
5 -0.42
6 -0.73
7 -0.73
8 0.4
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 3 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0003704E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.358

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.603

> <PUBCHEM_SHAPE_FINGERPRINT>
15442244 35 18412549821106888281
16945 1 18410575088958585381
17990270 104 18265049317853278377
20201158 50 18335980951686022947
20281475 54 18410579487010013965
20645477 70 17903062680025685375
20711985 365 18193276286784025508
20871998 184 17985541157038821652
20871998 22 18411985779561633264
21501502 16 18267590096289410232
21501925 9 18195798789865021417
23463225 33 18411984645727197015
23530152 11 17112416069813212517
23552423 10 18264211494372581693
23559900 14 18267857295121590896
2748010 2 18194114346609768941
3312278 4 18410577300887491080
7364860 26 18052819431634263057
81228 2 18262801748477488992
8809292 202 18335425621026093050

> <PUBCHEM_SHAPE_MULTIPOLES>
251.47
5.39
2.87
0.57
0
0.2
0
4.05
0
0
0
0
-0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.122

> <PUBCHEM_SHAPE_VOLUME>
140.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$