460
  -OEChem-04182414503D

 17 17  0     0  0  0  0  0  0999 V2000
    1.8947   -0.3487   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -2.3337    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -0.0221   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -1.0183   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.3216    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -0.6705   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.6693    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    2.1480    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.4416   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    2.7152    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.9439    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.3330    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.3336   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    0.2874   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -2.3895    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
460

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.15
17 0.45
2 -0.53
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000001CC00000003

> <PUBCHEM_MMFF94_ENERGY>
30.0665

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410294739310369812
16945 1 18338517563639718437
18185500 45 17904764727655213998
193761 8 17834395618605919777
20645464 45 18060128873661914936
20871998 184 18056485173394461174
21040471 1 18410573955208116292
23552423 10 18191309277672450374
241688 4 16249405463366197915
2748010 2 18338239266949233077
369184 2 18410006645968443128
5084963 1 18202562843601764584

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.97
1.89
0.6
1.74
0.57
0
-0.71
0
-0.41
0
-0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.601

> <PUBCHEM_SHAPE_VOLUME>
100

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$