74711
  -OEChem-05042413443D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.2679   -0.6148   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.3469    0.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -0.5970    0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    0.4003   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    0.0582   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    1.5705    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0870   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    1.2540    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -0.6822    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.9549   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -0.7551   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    0.9290   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    2.5325    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    1.9243    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.9832    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    0.1820   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.5196   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -2.0079   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  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  8  2  0  0  0  0
  7 10  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 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74711

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.59
13 0.15
14 0.15
18 0.06
2 -0.56
3 -0.57
4 -0.04
5 0.46
6 -0.15
7 0.05
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000123D700000001

> <PUBCHEM_MMFF94_ENERGY>
9.0099

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409453617526528265
10857977 72 18201714055021809120
12932764 1 16844998040579649022
177051 138 18409167693079951222
20653085 51 14562532881691690487
20871998 184 18201998785610000244
20871998 22 18200607920406919262
21293036 1 11386367049570578779
23402539 116 18060411401364646437
23402655 69 8069483456918264579
23552423 10 18189064100835433726
369184 2 18272081656917552832

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
5.76
1.26
0.69
2.65
0.42
-0.02
-2.72
0.89
-0.43
0.06
0.17
0
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.003

> <PUBCHEM_SHAPE_VOLUME>
110.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$