586
  -OEChem-06042102283D

 18 17  0     0  0  0  0  0  0999 V2000
    2.9551   -0.4391   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    0.0437    1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.5168   -0.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    0.0107    0.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -1.7387   -0.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.1847   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.9372   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -0.4512   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -0.0641    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.9982   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -0.7169   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    2.5550   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    2.1203    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    2.2860   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    0.9920    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -0.6339    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -2.2151    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -0.6055    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
586

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
3
15
6
7
5
9
14
8
12
11
10
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
15 0.4
16 0.4
17 0.4
18 0.5
2 -0.57
3 -0.79
4 -0.85
5 -0.85
6 0.43
7 0.37
8 0.55
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000024A00000002

> <PUBCHEM_MMFF94_ENERGY>
19.6128

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.552

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409452466174593031
18185500 45 18040994089456077451
20653091 64 17901952168622063337
21040471 1 17977094665553849460
23552333 60 17312816082890989472
29004967 10 15719389550998692300
5084963 1 17917424306958420708

> <PUBCHEM_SHAPE_MULTIPOLES>
158.53
3.34
1.42
0.91
0.9
0.33
0.13
-0.74
0.38
-0.79
-0.13
0.28
0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.877

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
