668
  -OEChem-06042102283D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.2396    0.0551    0.0022 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.5196   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -0.9491    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.9392   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -0.1120    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.3752    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    1.1785   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.4735    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    0.1557    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.8102   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -1.0887    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -1.0966   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.4149   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -1.4599    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -1.3091    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.2891   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    0.3568    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
668

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
21
10
23
7
8
22
19
24
4
15
5
14
2
6
3
16
11
9
17
13
12
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.51
10 0.34
15 0.5
16 0.5
17 0.4
2 -0.55
3 -0.77
4 -0.77
5 -0.68
6 -0.57
7 -0.7
8 0.34
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
4 1 3 4 7 anion

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000029C00000001

> <PUBCHEM_MMFF94_ENERGY>
-27.0093

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18131067104490462480
12932741 1 17676480704660156268
12932764 1 18059581346456031384
14325111 11 18410575102085645160
14577589 140 18341333318624396783
23402539 116 17489297543826295453
3248919 1 18041554836165070452

> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
6.12
1.12
0.84
2.43
0.16
0
-0.03
0
-0.24
0
-0.63
-0.27
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.97

> <PUBCHEM_SHAPE_VOLUME>
112

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
