12444277
  -OEChem-05142411083D

 12 12  0     0  0  0  0  0  0999 V2000
    0.5914    1.6070   -0.5232 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    0.1282    0.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -0.8809    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.5108   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    0.4242    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.0214   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    1.2536    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -1.5542    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -2.4874   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    0.7747    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.6396   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    2.1257    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12444277

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.24
10 0.15
11 0.15
12 0.06
2 -0.62
3 -0.15
4 -0.15
5 -0.05
6 0.02
7 0.53
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00BDE27500000001

> <PUBCHEM_MMFF94_ENERGY>
25.2884

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18266751185959922054
18185500 45 18122338244669982756
20096714 4 18410858806008055106
21040471 1 18341051822025084944

> <PUBCHEM_SHAPE_MULTIPOLES>
142.93
1.92
1.86
0.72
0.17
0.01
0.04
-0.06
0.29
0.02
-0.26
0.07
-0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.779

> <PUBCHEM_SHAPE_VOLUME>
85.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$