649
  -OEChem-06042102283D

 14 14  0     0  0  0  0  0  0999 V2000
    2.3025   -1.0279    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.0009   -0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    1.0129   -0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.0017    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    1.7345    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.0622   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -0.4074   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.3716   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.7522    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.7622   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.5368   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    1.1408   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    1.5297   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -2.0098    0.2325 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  5  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  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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
M  END
> <PUBCHEM_COMPOUND_CID>
649

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
13 0.37
14 0.37
2 -0.57
3 -0.73
4 -0.49
5 0.3
6 0.06
7 0.57
8 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000028900000001

> <PUBCHEM_MMFF94_ENERGY>
10.2124

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.413

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18050292457623797540
18185500 45 18263646173401761290
20096714 4 17907581676450870333
21040471 1 17041761461212908141
23552423 10 18188780444157813374
29004967 10 18263928911125165937

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.48
1.63
0.6
0.29
0.5
0.01
-1.01
0.08
-0.17
-0.09
-0.04
0.06
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
286.574

> <PUBCHEM_SHAPE_VOLUME>
82.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
