4994
  -OEChem-04262407543D

 25 25  0     0  0  0  0  0  0999 V2000
    1.3246    2.0543    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -2.3419    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    1.5670   -0.9541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -0.1784    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.7819    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.0573    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.2380   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -1.1345   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.9511   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    0.4529    2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.5777   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    0.7107   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -1.7605    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -0.1465    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    0.6228    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -1.0309    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.6429   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -0.0003   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -1.3660   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    1.4380    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -0.2389    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    0.5643    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.5173   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -1.2328   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    1.1505   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4994

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
11 -0.14
12 -0.04
2 -0.57
23 0.37
24 0.15
25 0.15
3 -0.54
4 0.12
7 0.57
8 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 donor
1 9 hydrophobe
6 3 4 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000138200000001

> <PUBCHEM_MMFF94_ENERGY>
26.5066

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 15739736224208441821
12423570 1 8097173818900830097
13024252 1 10086777187993717854
137420 1 14720993019870389174
15557651 10 12108351361371501134
16945 1 12325657684027891470
21922407 69 15214410128702840029
5084963 1 17183343361750389024

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
2.18
1.86
1.81
0.92
0.05
0.12
-0.57
-0.44
-0.22
0.29
-0.51
0.45
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.807

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$