588990
  -OEChem-12282221373D

 19 20  0     0  0  0  0  0  0999 V2000
   -0.5696   -1.6126    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -1.2498   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.6273    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    0.2229    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    1.1101    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -0.7610    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    1.4947    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -1.1205    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430    0.6990   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    0.9808   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -0.3908   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    2.1816    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    2.5730    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -1.8780    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    0.8932    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    1.6200   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -0.0420   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.6299   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -0.8594   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588990

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.62
4 -0.14
5 -0.15
6 0.62
7 -0.15
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 5 6 8 rings
6 2 3 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0008FCBE00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0174

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.383

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18338511950534265589
12897270 3 18411419531136755644
12932764 1 17240754086363695073
13380535 76 18411416228275425335
14325111 11 18410575102112194305
15775835 57 18408890654366588028
16945 1 18410575067520152484
17844478 74 17968105209278383105
193761 8 17762056948970433733
20201158 50 18412544284319017702
21040471 1 18338516451327532836
21501502 16 18338232790149210550
23235685 24 18411412916892478921
23402655 69 18341883062202405077
23463225 33 18335135358857141314
23552423 10 18189334730950968214
23559900 14 18271535295019749364
2748010 2 18266743660781535062
369184 2 18412824719908218545
5084963 1 18201717310496230249
528886 8 18411132545653609833
53812653 166 18343014532122615752
63268167 104 18411703166450348361

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.47
1.6
0.6
1.24
0.16
0
-0.79
0
-0.16
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.051

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$