70566942
  -OEChem-04242400503D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.7407   -0.0766   -2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4759    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -2.1295    0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696   -0.3646    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    0.0749    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -0.0393    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -0.1104   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.3248    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -1.0861    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.0773    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -0.9970    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.2193   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    1.4140    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.1859    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -0.2570    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.2531    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -2.0636    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.0228    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -0.2753   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    2.3808    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.2149    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    0.3288    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -0.1377   -2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    3.2377    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -2.9023    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -0.4022   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70566942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
6
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.45
24 0.45
25 0.45
26 0.45
3 -0.53
4 -0.53
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 donor
1 4 donor
6 5 8 9 11 13 16 rings
6 6 7 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
99

> <PUBCHEM_CONFORMER_ID>
0434C41E00000002

> <PUBCHEM_MMFF94_ENERGY>
48.0438

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18262240035695818188
11471102 20 18408323306651381784
12236239 1 17703793634440698602
13296908 3 18334853879490504754
13538477 17 17346030190298691447
13581323 91 16343703226928224115
14144814 61 17632298986003208880
14993402 34 17775573060574213596
15219456 202 17967527990989780948
15375462 478 18059861649154648753
15669948 3 16343414128352979796
15775835 57 17632300124185633033
16945 1 18338236071863063728
17844478 74 17821726134860241404
1813 80 18058183730513674142
18175812 5 17749392615143789595
19049666 15 17750219331776034572
19422 9 17989204871358489647
200 152 18343298171915603355
20201158 50 18040435490499686634
20279233 1 17676206892031819490
20361792 2 18342450409721983902
20645476 183 17774440628364797695
20645477 70 18409164389875820606
22802520 49 17314213476317954838
23175994 123 18259990340379087068
23557571 272 16805318894958118588
23559900 14 16588017983997288090
2748010 2 18266164047025236644
3286 77 18333168366751368471
474 4 17771050881351325184
69090 78 18114460162727804331
77492 1 17775567563005304336
8272917 22 18271253733389097543

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.8
1.53
1.25
1.98
0.36
0.37
-1.74
-0.72
-1.9
-0.09
1.01
-0.06
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.803

> <PUBCHEM_SHAPE_VOLUME>
165.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$