2082
  -OEChem-04192410523D

 33 34  0     0  0  0  0  0  0999 V2000
   -4.1704   -0.1302   -1.2041 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    0.9561    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -0.9526    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    1.0304   -0.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.8579    0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    0.7720   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    0.3115   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.8628   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.4030   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    0.5795   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8389    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    0.2905   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    0.6761    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -1.5914   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362    0.3778    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    1.0482    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    0.1450    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    0.4497    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    1.5088   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    1.9445   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -2.7655    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    1.7544    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.3225    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.3491    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    0.7353   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -0.7035    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289    2.1353    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8066    0.8270    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    0.6901    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.6898   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    0.2906    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    1.1945    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.4791    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2082

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
15
13
19
4
20
11
26
2
3
16
23
22
12
10
17
9
21
18
7
5
14
6
25
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.33
10 -0.15
11 -0.15
12 0.25
13 0.23
14 -0.15
17 0.78
18 0.28
19 0.15
2 -0.43
20 0.27
21 0.15
24 0.15
3 -0.57
30 0.37
4 0.03
5 -0.57
6 -0.49
7 -0.15
8 0.23
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 3 acceptor
1 4 donor
1 6 donor
5 4 5 7 8 12 rings
6 7 8 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000082200000001

> <PUBCHEM_MMFF94_ENERGY>
30.3149

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.589

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603304877237628085
106641 1 18040721398362662249
10906281 52 18341625848978770316
11089746 13 17846492660209294697
117890 112 17560801034888959824
12236239 1 18060419097539735327
12670543 26 12319743544511159977
13533116 47 17916864621766174474
13540713 5 17825962699697359511
13914758 101 16200160846204165710
14251752 14 14333131836566506645
14251764 18 18336263526190309071
15048467 5 17632859715759328953
15295992 7 18270120244375211697
15716309 27 15791450439608813233
18222031 100 8286197223884180527
18769570 83 17346319276321487025
19141452 34 18336261331757757894
20281389 69 17846779585794974841
20621476 66 18272937128245347745
20645477 56 18113606902732972262
21267235 1 17821727196645461162
21637258 2 13479133527611345553
22224240 67 18259987081131931923
23402539 116 17561075934365679557
23536379 177 17060338517786554919
23559900 14 18263915704924079092
25147074 1 17970074550546787519
2838139 119 16989123154351858889
3009799 131 12967128298390333291
3545911 37 18186794786756804702
465052 167 16226053283727642459
5104073 3 18116145761112968816
59755656 520 18341891896602141895

> <PUBCHEM_SHAPE_MULTIPOLES>
347.6
15.65
1.34
1.13
3.31
0.39
-0.05
-7.28
-6.49
-0.63
-0.27
-1.31
-0.18
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.101

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$