59567451
  -OEChem-04192400483D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.5849    0.0689   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -1.6406    0.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -0.9024    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.3905   -0.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    1.2663    0.9701 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    1.5930   -0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.3528    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.1515   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.3440   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.9184    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -2.9546    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    1.4420    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    1.8063    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    1.0286    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    2.5713    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59567451

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.6
11 0.06
12 0.37
13 0.37
14 0.36
15 0.36
2 -0.66
3 -0.66
4 -0.5
5 -0.8
6 -0.67
7 0.45
8 0.66
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 5 donor
3 2 3 10 cation
3 3 4 8 cation
5 2 3 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
038CED5B00000001

> <PUBCHEM_MMFF94_ENERGY>
24.953

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.866

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18263926544550966234
18185500 45 18053943944350707795
21040471 1 18337391672602294332
23552423 10 18341327778269617591
2748010 2 18336553836136384638
29004967 10 17900552176518526563
5084963 1 18270951354521428331

> <PUBCHEM_SHAPE_MULTIPOLES>
175.02
3.06
1.87
0.73
0.8
0.23
0.02
-1.21
-0.27
-1.03
0.13
0.35
-0.08
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.453

> <PUBCHEM_SHAPE_VOLUME>
100.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$