21265417
  -OEChem-06282409283D

 13 13  0     1  0  0  0  0  0999 V2000
    1.7732    1.6050    0.6998 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -1.5340   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.0049    0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -1.0564    0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.6689   -0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6307    1.1030   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.7734   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -0.0179    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    0.7557   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    1.1687   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    2.0531   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -1.9528    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    2.7991    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21265417

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.41
12 0.37
13 0.18
2 -0.57
3 -0.57
4 -0.49
5 0.29
6 0.06
7 0.57
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
13

> <PUBCHEM_CONFORMER_ID>
01447C0900000001

> <PUBCHEM_MMFF94_ENERGY>
12.4844

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
20645464 45 17626659754712043360
21040471 1 18192721260955510109
23552423 10 17319593270759666718
23552449 11 18341047436910974507
29004967 10 18260275130854168499

> <PUBCHEM_SHAPE_MULTIPOLES>
151.77
2.58
1.62
0.78
0.73
0.34
-0.02
-0.62
0.59
-0.86
0.04
-0.11
-0.18
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.852

> <PUBCHEM_SHAPE_VOLUME>
92.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
