11829487
  -OEChem-04242419423D

 23 22  0     1  0  0  0  0  0999 V2000
    0.0006   -1.5760    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    1.4850   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.6999   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    0.6871    0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3290   -0.1963    0.6289 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4882    0.1315   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4571    0.6030   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    0.3369    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -0.7715   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    1.7306    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.0559    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -0.0026   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    0.8775   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    1.3027   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.4533    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    1.0015    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   -0.6948    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -1.8238   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -0.4838   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -0.6681    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -1.7227   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.6712   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -0.6828   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11829487

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
5
10
8
11
2
6
7
1
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
2 -0.68
21 0.4
22 0.4
23 0.4
3 -0.68
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00B480EF00000004

> <PUBCHEM_MMFF94_ENERGY>
17.5509

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16588887791735714185
12897270 3 18042383820893508623
12932741 1 17167861971743278580
137420 1 15364145268701057321
21040471 1 15141504849670076901
23235687 12 17775290439031158556
23552423 10 17917712379152695374
24536 1 18342177812379396544
29004967 10 18190754037374956786
369184 2 14692567667858937982
5084963 1 18341882000633001204

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.31
1.22
1.2
1.21
0.02
0.13
0.01
0.08
0.38
0
-0.99
0.04
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.174

> <PUBCHEM_SHAPE_VOLUME>
107.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$