10430
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.1956   -0.9618    0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570    1.1735   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.1131    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -0.6710   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    1.3949    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -0.8030   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -0.0195   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -0.2850    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -1.7515   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.5406   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    1.9529    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.6503   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    1.7649    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.6383   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -0.4235    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.8829    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -0.5673    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  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
  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
M  END
>  <PUBCHEM_COMPOUND_CID>
10430

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
17 0.5
2 -0.57
4 0.06
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 7 anion
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000028BE00000003

>  <PUBCHEM_MMFF94_ENERGY>
7.068

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18267867173029439492
20096714 4 18413103991624826036
21040471 1 18049438141220647485
23552423 10 18259987093267708262
24536 1 18336808875367712300
29004967 10 18342739581343554850
5084963 1 18130785680763404003
5460574 1 9079114466592572246

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.11
1.32
0.65
0.08
0.39
-0.01
-0.61
0.17
0.13
-0.01
0.03
-0.03
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
239.776

>  <PUBCHEM_SHAPE_VOLUME>
85.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
