5319754
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.7914   -0.1544   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.1469    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -0.6598    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    0.0746    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    0.0120   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596    1.5665    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -0.6921   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    0.8061    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.8534    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -1.7465    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.9395   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.7429   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    0.3592   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    1.9048    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    1.9109   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080    2.0632    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -1.7913   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  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
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5319754

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
8
3
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.15
17 0.06
2 0.14
3 -0.29
4 -0.12
6 0.14
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 6 hydrophobe

>  <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>
00512C4A00000002

>  <PUBCHEM_MMFF94_ENERGY>
2.0917

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411421713201662174
14390081 3 14634584986518944222
16714656 1 18343302569561246199
21040471 1 17836360445774141824
23552423 10 18044937874525055930
29004967 10 18341891926244556075
5460574 1 10231758898289880426

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.79
1.11
0.77
0.51
0.47
-0.02
-0.47
-0.82
-0.32
0.06
0.32
-0.01
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
250.652

>  <PUBCHEM_SHAPE_VOLUME>
88.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
