676414
  -OEChem-06042102433D

 17 17  0     1  0  0  0  0  0999 V2000
   -1.5376   -1.7977    0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.3368   -0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    1.2339    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -1.0527    0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.5434   -0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2269    1.5396    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -0.8750   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    0.8121   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -0.0668   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    0.6276   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222    2.5624   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    1.5050    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.6773    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    1.8342   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    0.1257   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    1.9958   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -2.0080    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676414

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
16 0.37
17 0.37
2 -0.57
3 -0.73
4 -0.49
5 0.06
6 0.3
7 0.57
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000A523E00000002

> <PUBCHEM_MMFF94_ENERGY>
13.6631

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.413

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16660925474247124812
16714656 1 18337674118004334524
16945 1 18409445847577352741
18185500 45 18335979800745524882
21040471 1 18337950086838252901
23235685 24 18340200782808497781
23402655 69 17979052909603194269
23552423 10 18115869766387686364
2748010 2 18267582588195888580
29004967 10 18343022168363269856
5084963 1 18129938975448328393

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
3.1
1.63
0.61
0.59
0.22
0.01
-0.12
0.12
-0.48
-0.13
-0.06
-0.04
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.957

> <PUBCHEM_SHAPE_VOLUME>
94.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
