12444278
  -OEChem-04192418113D

 12 12  0     0  0  0  0  0  0999 V2000
    1.4152    0.9778   -0.5700 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.2134   -0.2886 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -1.4575    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -0.5572    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.2530   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    1.5583    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    0.9451    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -2.4186    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -0.8103    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -2.1646   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    2.5079    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    1.4438    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12444278

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.2
10 0.06
11 0.15
12 0.15
2 -0.62
3 -0.14
4 -0.05
5 0.38
6 -0.05
7 0.02
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>
00BDE27600000001

> <PUBCHEM_MMFF94_ENERGY>
26.369

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17258790217661240358
18185500 45 18410288073547415726
20096714 4 18337677420855284118
21040471 1 18410575131939556080
29004967 10 17461739306397441312

> <PUBCHEM_SHAPE_MULTIPOLES>
142.93
1.9
1.83
0.74
0.16
0.05
0.02
-0.06
0.31
-0.01
-0.26
0.08
-0.01
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.171

> <PUBCHEM_SHAPE_VOLUME>
85.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$