8487
  -OEChem-04252400333D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.7498    1.4783    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.5294   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -0.0540    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    0.5324   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.3456    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -1.7906   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -0.8208   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -0.7290    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.9747    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -2.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -2.8441   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -1.1327   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.3414    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -0.2514    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -1.3408   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    1.0357    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8487

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
18 0.45
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 0.08
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
6 3 4 5 6 8 9 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>
6

> <PUBCHEM_CONFORMER_ID>
0000212700000001

> <PUBCHEM_MMFF94_ENERGY>
25.5389

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412822503673542922
12932764 1 17631453534866062902
13380535 76 18339077073735967751
14325111 11 18410856563992941536
15775835 57 18260554385554352660
16945 1 18338797797381449542
193761 8 14591803423021439782
19973954 147 18338518659077983476
20653085 51 18409740551100717056
20871998 184 18128262387661932343
21040471 1 18410856542554911395
23235685 24 18339636724837851665
23552423 10 18188771768297456174
241688 4 16394652066271780635
2748010 2 18410856594036457838
369184 2 18342457092358838938
5084963 1 18272931639287413642

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.98
1.74
0.6
1.39
0.15
0
-0.74
0
-0.43
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.64

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$