9856149
 OpenBabel05082101313D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -0.5128   -2.2364    0.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -1.7159   -1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    3.0824    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    3.0896   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    1.7334    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.1223   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    1.1680   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    2.3947    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -0.0700    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    1.5711   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.2547    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.0987    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -2.0729    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -2.9848   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -1.7494   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -0.6061    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -2.5700   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    3.4437    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    3.8151    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    4.1096   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    2.8741   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    1.8709    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    1.0186    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    2.2272   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    1.0913   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    0.9260   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    1.9400   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.2275    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    3.4562   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -0.3885   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.2157    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    2.0139    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    1.6917   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572   -2.0909    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1347   -0.4282   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -2.3622    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -2.2543    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -3.0689   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493   -3.9892    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.1143    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -1.7005   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -3.3956   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 11 35  1  0  0  0  0
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 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9856149

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 0.06
12 -0.29
13 0.14
15 0.66
16 -0.29
17 0.28
2 -0.57
36 0.15
41 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0096649500000001

>  <PUBCHEM_MMFF94_ENERGY>
10.7117

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18410858729009763228
10616163 171 18409736118805568632
12054548 360 17834973974892076638
12156800 1 12594515588642448640
12539773 59 17414452884921255195
13122387 1 17689997834514089544
14081887 123 17986381411709372352
14178342 30 16181016544957663913
1420 336 17329714730590935568
14251705 54 18265338313159624825
14251711 518 18266739267198906682
14251745 187 16682871468776685322
14251757 17 17683200782817730597
14251757 5 17615438156292554308
17093844 170 16247994794633164112
2334 1 18194401327750227840
238 59 16101328747770259517
2803657 2 17907005532532047604
2897 32 18193277609570701048
3524813 1 17768513998392456275
44154327 71 18411423920751561795
5282274 181 17692833492214018785
539174 4 17842030747576464081
59345606 82 17329709816958405849

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.13
4.64
1.06
0.19
0.9
-0.11
-0.36
1.01
0.56
-0.81
-0.19
-0.15
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.888

>  <PUBCHEM_SHAPE_VOLUME>
204.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
