6660
  -OEChem-10271501043D

 16 16  0     0  0  0  0  0  0999 V2000
    0.1040    2.0702   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    0.4233    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -1.5452   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.1599    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    0.7132    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -0.0727    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.1670   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -2.1207   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -2.1210    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.0107    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129   -2.0093   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.2515    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    1.2474   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -0.2518   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    2.3905   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  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>
6660

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
16 0.45
2 -0.57
3 0.14
4 0.06
5 -0.28
6 0.09
7 0.49
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
16

> <PUBCHEM_CONFORMER_ID>
00001A0400000001

> <PUBCHEM_MMFF94_ENERGY>
4.8039

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410858758942646014
18185500 45 18410290324073511478
21040471 1 18410575071815243202
23552423 10 18260551156029362766
29004967 10 18261966162647431291

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.46
1.75
0.59
0.51
0.12
0
0.17
0
-0.13
0
0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.471

> <PUBCHEM_SHAPE_VOLUME>
91.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
