6039556
  -OEChem-04232416003D

 40 42  0     0  0  0  0  0  0999 V2000
   -5.7248   -0.2207    2.0072 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    2.1417    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -2.2217   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.6331   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.0152   -0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -1.8746   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.5154    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.0370    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244    0.1377   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.5428    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.6418   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    0.1669    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.9238   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -1.4209   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    0.3284   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.1314   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    1.1449   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.7207   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.4478    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    0.6014   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406    0.0461    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    0.1996   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -0.0781   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    1.6110    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -1.0537    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.3919    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    0.5655   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -0.9407   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    0.1305    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    1.6337    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    1.7385   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    0.2988   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    0.6022    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -0.9223    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.8828   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    2.2246   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.5409    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    0.8150   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    0.1027   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -0.3911   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6039556

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
13 0.62
14 0.69
15 0.03
16 0.62
17 -0.18
18 0.03
19 -0.15
2 -0.57
20 -0.15
21 0.19
22 -0.15
23 -0.15
3 -0.57
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.42
6 -0.49
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 18 19 20 21 22 23 rings
6 5 6 13 14 15 16 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005C280400000001

> <PUBCHEM_MMFF94_ENERGY>
57.2533

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040709312451701048
10595046 47 15841547496278964144
10670039 82 18263374611980178028
11089746 13 17489585675637948002
11646440 116 18201444700390307584
11796584 16 16370719305912693113
11963148 33 18186797014996740234
12236239 1 18273211988914029885
12553582 1 18412261735521654117
12596602 18 16989124270863520339
13140716 1 18267864076047062248
13533116 47 17845938429767685942
13583140 156 17167856474338140041
13862211 1 18411131441873407956
14849402 71 17559670831473139976
15081414 286 18341900662519304924
15183329 4 14908187434236412754
15196674 1 18339359639344000469
15788980 27 16950279607021929504
1601671 61 18410009949024965252
17349148 13 18412260636015080176
17844677 252 15051733122665622465
18785283 64 18116721900668797893
21033648 29 18188192265524719773
21267235 1 18336271146232503326
21641784 216 18188505574894273484
23198884 109 16487256577795465015
23402539 116 15647049369877531639
23536379 177 15482674571868760572
23559900 14 18272377503693599876
23569914 152 16762531120447879541
23569943 247 17630058061311540390
34797466 226 16516268278314898566
3545911 37 18411136935506039550
4072396 5 18335125485080794746
4073 2 16916780842552132454
4340502 62 16950002530508565858
465052 167 17748829618335988416
5104073 3 18265053522774039361
542803 24 16559030488932151761
7495541 125 17386009506631642229

> <PUBCHEM_SHAPE_MULTIPOLES>
438.49
14.44
1.49
1.32
0.19
0.52
-0.2
-1.81
-1.57
0.52
0.13
-0.6
-0.13
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.638

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$