125468
 OpenBabel05082101313D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.6431    0.3353    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    0.3039   -1.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -0.2896   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.7010   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -1.7588    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.5683   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    0.1399   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    1.7304   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -2.1342    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -2.3064   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.9975   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    0.9115   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.4535    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    1.1952    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.6206    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
125468

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
15 0.5
2 -0.57
3 -0.12
4 -0.29
5 0.14
6 0.14
7 0.71
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
1 6 hydrophobe
3 1 2 7 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001EA1C00000002

>  <PUBCHEM_MMFF94_ENERGY>
12.0005

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18059286553302993009
16714656 1 18335715965247010805
20096714 4 17895204323780736948
21040471 1 18410572877218765295
24536 1 18199744915595840740
29004967 10 15482667983257014223
5084963 1 18337956671154889093
5943 1 11608790740014086890

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.83
1.23
0.88
0.99
0.77
0.06
-0.96
-0.06
0.32
0
-0.48
-0.11
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.403

>  <PUBCHEM_SHAPE_VOLUME>
83.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
