5458848
  -OEChem-04262403213D

 19 20  0     1  0  0  0  0  0999 V2000
   -1.7365    1.2312   -0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -1.5958   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.7491   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    1.8964   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    0.4271    0.6200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7231    1.4484    0.4293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4741   -1.0179    0.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6263    1.0486   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -1.3176    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -0.4042   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -0.9671    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.6186    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    2.3559    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.5286    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -2.3685   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -1.4847   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -1.8074    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -0.0671    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -1.2180    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5458848

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
4
11
1
6
2
12
5
9
13
3
8
16
15
10
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.3
10 0.09
11 0.28
12 0.1
13 0.1
15 0.15
16 0.4
2 -0.68
3 -0.36
4 -0.57
5 -0.05
6 0.05
7 0.51
8 0.56
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
7 1 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00534BA000000007

> <PUBCHEM_MMFF94_ENERGY>
23.6432

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341041939679818546
12423570 1 11926485128840472265
12524768 44 17982176621298396022
13024252 1 16009611061109111594
14128692 85 18340777017322365660
15310529 11 16951431860932613420
16945 1 18268718216224645097
18185500 45 18264212417510780594
20871998 184 18201720617584423822
21040471 1 17978518533122056960
21501502 16 18339082691215522297
23552423 10 18189623902435233244
241688 4 18408886256446612753
2748010 2 18410857706517565381
369184 2 18263924350007184026
5084963 1 18272089417607030259

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.35
1.91
0.76
1.59
0.33
0.05
-1.05
0.16
-0.3
-0.12
-0.03
-0.03
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.705

> <PUBCHEM_SHAPE_VOLUME>
114.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$