3082052
  -OEChem-04262414173D

 26 26  0     1  0  0  0  0  0999 V2000
   -3.2387   -0.0936    0.1219 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -1.0399    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    2.2715   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    0.6835    1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -0.0858    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -0.8378   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    1.4529   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -0.6710    1.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -2.1781   -0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    0.8717   -0.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6509    0.3411    0.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9674    0.1006   -0.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3619   -1.2582    0.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7258    0.4433   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    0.6169   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    0.8464    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.0576   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -1.7033    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.1411   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    1.4872   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -1.7917   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -3.0365   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    2.5256   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659    1.5925    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -1.0254   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    1.7326   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3082052

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 0.28
11 0.28
12 0.28
13 0.55
14 0.28
2 -0.56
21 0.36
22 0.36
23 0.4
24 0.4
25 0.5
26 0.5
3 -0.68
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
4 1 6 7 8 anion
5 2 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002F074400000007

> <PUBCHEM_MMFF94_ENERGY>
-3.7569

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.944

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18339360751935767557
10980938 120 18341612641848800732
12932764 1 17988924491962254305
13296908 3 18334580105501023075
14144814 61 18409167692868753425
14251717 144 18408879663587436703
14252887 29 18410579461540910338
14325111 11 18335140886458965217
15477762 27 18410296904116396326
16945 1 18408889568066701884
18186145 218 17676207940214725531
190213 19 18408886226656005105
20201158 50 18186800279176061498
20279233 1 17385715898883691807
20339313 130 18339932510703465454
20645477 70 18199461087177798135
20871998 22 18196655086533366718
23402655 69 18410572855823297205
23557571 272 16153698839252427863
2748010 2 18192420871370082980
3248919 1 18259701216076087225
581208 293 18411415133280070606

> <PUBCHEM_SHAPE_MULTIPOLES>
245.9
7.11
1.69
0.97
5.86
0.08
0.03
-0.48
-0.7
-1.15
0.39
0.23
-0.16
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.297

> <PUBCHEM_SHAPE_VOLUME>
150.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$