10248
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.6242    0.2374   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    2.3485   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -2.3645   -0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.4948    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -0.7579    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -1.5606    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    0.8169    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    1.0628    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.3147    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.0030   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    0.3041   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    1.4202   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.9888    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -3.6731    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576    0.9897   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -1.7289    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -0.7928    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -2.5577    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036    1.6793    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    0.5361    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    2.2499   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    1.6736   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    1.1966   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.3673    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    3.2111    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    3.9313    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -3.8828   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -3.8431    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -4.3838   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    1.7537   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.7918   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10248

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
15
18
17
7
4
14
3
8
5
10
6
12
16
13
11
9
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.29
12 0.28
13 0.28
14 0.28
15 -0.3
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.36
30 0.15
31 0.15
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000280800000011

>  <PUBCHEM_MMFF94_ENERGY>
79.8978

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339359772640954447
10967382 1 18410295778803335723
10980938 120 18409729551900611331
11471102 20 18410292497864884077
116883 192 17479171960382375623
12553582 1 17834408817014663899
12654215 9 18335414634552179125
12730499 353 18408604795130146799
13140716 1 18196654209995684609
13380535 76 18261392277712886787
14178000 15 18124306108680678739
14508225 48 17544467557883529846
14617773 55 17842846516506116609
15001771 113 17977953375560726746
15279308 100 18193559088874235452
15490181 7 18050002491354590906
16945 1 18413669123532345209
18186145 218 18128825316172061553
193761 8 17905896872718824600
20511035 2 17898576629132993866
20588541 1 18334018289218371423
20645476 183 17752503202616921742
20645477 70 18336259030151107407
21041028 32 17980493260886352153
21524375 3 18189897702205432083
21639500 275 18340193159726766285
22112679 90 17700142006143573585
23114952 82 17969788470995792599
2334 1 17835522995923347177
23402655 69 18339069420679136253
23419403 2 17033820393258276960
25 1 18408324393230725869
2748010 2 17977673326629209465
3060560 45 18339920514849271671
3071541 158 18115871789127573863
3071541 250 18195535778915909839
53812653 166 18338517542196738489
63268167 104 18410859828526639961
7364860 26 18411134701838202491
81228 2 17400921895176449835

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
4.78
3.44
0.9
3.89
1.84
-0.05
-1.51
-1.27
-2.76
0.58
0.09
-0.46
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.56

>  <PUBCHEM_SHAPE_VOLUME>
169.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
