54679630
  -OEChem-04192407583D

 19 20  0     0  0  0  0  0  0999 V2000
   -0.9305   -1.5034   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    2.6433   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -0.9958    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.7803    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    0.7551   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.6324   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    1.2737   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    1.5449    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -1.2345   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -0.4314    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.9553    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    0.4336    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.0283    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    2.6301    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.3168   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    1.5965    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.8069    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    2.8505   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.2895    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679630

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.08
11 -0.15
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.45
2 -0.53
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 7 12 13 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0342584E00000001

> <PUBCHEM_MMFF94_ENERGY>
39.098

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050568744158669316
11206711 2 18408887317160999764
11769659 78 18409725183802826746
12032990 46 18337113483291792171
13380535 76 18124872365843405117
14325111 11 18410855473277022144
161256 15 18268991054101420232
16945 1 18338517430500968036
193761 8 18050568435127044647
19973954 147 18410856559803527780
20201158 50 18413105035149080175
20871998 184 18201719539626539575
21501502 16 18410299120340678452
21501925 9 18337941389919829890
2334 1 18266459986966289013
23402539 116 18272077302026605799
23463225 33 18337956791239880575
23552423 10 18260550060342905020
23559900 14 17982731875678303502
241688 4 18409449215048081905
2748010 2 18339073908123375173
5084963 1 18272652354838904602
528886 8 18194677060355715840
7364860 26 18198062680412837704
8809292 202 18333455352028968203

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
4.68
2.14
0.59
1.32
0.71
0
-1.68
0.03
-0.94
0
0.01
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.299

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$