71893
  -OEChem-04262401373D

 19 20  0     0  0  0  0  0  0999 V2000
    1.6176    1.8971   -0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    1.8968   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1987    0.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2236    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -1.6504   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -1.6503   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.4618    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -0.4618    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    0.7277    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    0.7277    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4168    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.7662   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -2.5920    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -2.5922    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -1.7656   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -0.3608   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -0.5382    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.5381    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.3609   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71893

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.57
2 -0.57
3 -0.42
4 0.3
7 0.06
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_CONFORMER_ID>
000118D500000001

> <PUBCHEM_MMFF94_ENERGY>
21.9979

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.543

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18267304411722282887
16945 1 18410855464423434422
18185500 45 18121779426427867826
193761 8 18410855464423155091
19973954 147 18410294713498244588
21040471 1 18266739069535420058
23552423 10 18335138743012029518
241688 4 17978793406850234426
2748010 2 18051412868356980487
5084963 1 18273496771005171546
66348 1 17762619486411802872

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
2.81
2.05
0.62
0
0.36
0.01
0.16
-0.08
0
-0.14
0
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.148

> <PUBCHEM_SHAPE_VOLUME>
106.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$