32052
 OpenBabel05082101303D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.9768   -1.8733   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -0.8824    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.0242    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.2648   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -0.0178   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    2.1096   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    1.3376   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.5909   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -1.9593    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.7530   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    2.2591   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.0343    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -0.2589   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    0.4229    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    0.2317    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -0.5959    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    1.8304    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    1.0462   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    2.6074    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    2.8993   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -0.8907   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -2.4000   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -2.0485   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -2.4808    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -2.7266    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.5086    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    3.2344   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    1.9348   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    2.4798    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.5830    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -0.9267   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -0.3217    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    0.9961   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    1.1092    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  3  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32052

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.54
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
30 0.15
31 0.15
5 -0.12
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
13

>  <PUBCHEM_CONFORMER_ID>
00007D3400000005

>  <PUBCHEM_MMFF94_ENERGY>
41.599

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18268710520023208196
11132069 177 18411696578387390416
12138202 97 18337380531362196309
12382932 28 18337957796341394816
12491281 212 17916309337954395337
12524768 44 18198066880463293095
13024252 1 17894910733001912419
13140716 1 18267030633517104817
13214271 11 18410013251491013774
13380535 76 18338233756611856102
14115302 16 17604159219389625951
14614273 12 18188485766240521644
15219456 202 18271249292271516358
15669948 3 18411410705258634602
16945 1 18412829066668388173
17846911 113 18339073800870570568
193761 8 18049445034817295781
19868273 325 18410289237604930844
20510252 161 18341334370696556504
20525323 117 18409443674571755846
20588541 1 18339645538110788552
20871998 184 18342462542846411007
21501502 16 18265059217774260917
22344851 262 18202562891036464855
22802520 49 17983313542228457454
2334 1 18050852413863980045
23402539 116 18408877460638621855
23419403 2 16468880547239934849
23463225 33 18335701611835617964
23557571 272 18201449094742854596
23559900 14 18340205194794770278
2748010 2 18194681703225899253
528886 8 18413101749535781642
53812653 166 18341611477775695600
6333449 129 18342735191522942405
75552 356 18333453148852728242
8809292 202 18261116313073455714

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.45
2.32
0.9
6.29
0.47
0
0.45
0.36
-1.13
-0.07
-0.36
-0.42
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.676

>  <PUBCHEM_SHAPE_VOLUME>
165.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
