169110
 OpenBabel05082101313D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.7462   -1.4219    0.1607 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.1290   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    1.1761   -0.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.5258    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    0.7973   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.0873   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -0.0712   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    1.0871    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -1.0718    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.3545    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.5879    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.7194   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    1.3558    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    0.7963    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    1.9397   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
169110

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.37
2 -0.57
3 -0.7
4 0.23
5 0.25
6 0.59
7 0.51
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0002949600000004

>  <PUBCHEM_MMFF94_ENERGY>
17.7786

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18131628988991548121
18185500 45 18411133619416591195
20096714 4 18410296921116722472
21040471 1 18337112383832470126
23552423 10 18334860493655959022
24536 1 18340194241699809087
29004967 10 16877949308451926160
5084963 1 17968086590162410982

>  <PUBCHEM_SHAPE_MULTIPOLES>
157.64
3.31
1.44
0.7
0.44
0.18
0.04
-0.37
0.32
-0.03
-0.04
0.01
0
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
301.834

>  <PUBCHEM_SHAPE_VOLUME>
98.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
