70627
  -OEChem-05072412033D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.6789    1.6439    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -1.9795    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    0.5429   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -1.8585   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    0.4382    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -0.7561   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -0.7996   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.5058   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.6481   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    1.6150    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824    1.0504    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -0.2588   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    1.3713   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    2.6185    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.8509    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    1.4748    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70627

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.15
10 -0.07
14 0.15
15 0.45
16 0.45
2 -0.53
3 -0.53
4 -0.57
5 -0.06
6 0.09
7 0.54
8 0.09
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 7 8 10 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>
12

> <PUBCHEM_CONFORMER_ID>
000113E300000001

> <PUBCHEM_MMFF94_ENERGY>
17.0037

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410856559650605409
18185500 45 18410854386386337820
193761 8 17546164563633233861
21040471 1 18410575076136616737
23235685 24 18410568487598918317
23402655 69 18195790896564958117
23552423 10 18116995687790568420
241688 4 17833833763695092456
2748010 2 18122624126199054965
29004967 10 18261401017939633753
5084963 1 17842004573940350970

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.09
1.94
0.58
0.37
0.51
0
-0.5
-0.01
-0.04
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.26

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$