157857
  -OEChem-04192400523D

 16 15  0     0  0  0  0  0  0999 V2000
   -1.4918   -0.7822    0.0044 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.7823    0.0044 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    1.2459   -1.2225 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    0.2832    0.2467 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    1.5458    0.9103 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    0.2839    0.2502 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.2437   -1.2235 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    1.5474    0.9079 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -1.2834    1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -1.6348   -1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.6350   -1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -1.2834    1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0052   -0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    0.6281   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514    0.6282   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4984   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157857

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.33
10 -0.65
11 -0.65
12 -0.65
13 -0.7
14 1.13
15 1.13
16 0.42
2 1.33
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 donor
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000268A100000001

> <PUBCHEM_MMFF94_ENERGY>
-1.8007

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18272660042746013758
12897270 3 17988924517394350470
12932764 1 18041564628891088887
13764800 53 18114758121524876251
15775835 57 18409448093850503808
170605 34 18408044013407229218
18186145 218 18190745237161170357
20201158 50 18343302556702711600
20645464 45 18187086143778251011
20653085 51 18057333790497283139
21028194 46 18408601478555629144
230 275 18186799162626904724
305870 269 17749660792801635810
3248919 1 18130777911352181807
7364860 26 18339077060756432170

> <PUBCHEM_SHAPE_MULTIPOLES>
244.29
5.59
1.69
1.18
0
0.06
0.02
-1.78
-0.12
0
-0.05
0
0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.001

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$