4626
  -OEChem-05102404523D

 21 21  0     1  0  0  0  0  0999 V2000
    2.9583    1.0558   -0.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -2.1536   -0.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.5710    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.1594   -0.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    0.8524   -0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.7435    0.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7467    1.2588    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.7709    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -1.0485   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    0.3239   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.1501    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    1.1762    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    1.4276    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    2.1558   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -1.0891    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.3128    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.3057   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.4549   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.7090   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    0.8165    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    1.4275   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  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 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4626

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.36
11 0.57
19 0.4
2 -0.57
20 0.37
21 0.37
3 -0.57
4 -0.66
5 -0.8
6 0.28
7 0.3
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000121200000001

> <PUBCHEM_MMFF94_ENERGY>
17.9426

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409445877636881556
10857977 72 17676766577852319561
12932764 1 17489296474131219969
14325111 11 18411416249755374164
15775835 57 18202557406194416205
16945 1 17060626598407129264
20201158 50 18263639567953199603
20653085 51 15697452150935997042
21040471 1 18269825570794948018
23235685 24 18411976979221311464
29004967 10 18338515244394185115
5084963 1 17631729503531234769

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
4.24
1.49
0.9
2.04
0.56
0.04
-1.32
0.25
-0.59
-0.14
0.08
0.04
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.75

> <PUBCHEM_SHAPE_VOLUME>
117.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$