12072237
  -OEChem-04242418013D

 21 20  0     1  0  0  0  0  0999 V2000
    0.7106    0.2936    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -1.5803    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -0.3221   -0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    0.0692   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.2353   -0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8116   -0.2420   -0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7020   -0.7281   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    1.6424   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.6320    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.2843   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -0.7629   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -1.7447   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    1.9746   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    1.6826   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.3884   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    0.6516    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.6534   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    1.0532    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -1.5738    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.2817    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    0.6410    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12072237

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00B8352D00000003

> <PUBCHEM_MMFF94_ENERGY>
23.1287

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14620792682716566075
12932764 1 17095514115752956141
16714656 1 18335140838929442972
207724 885 18334862688209985489
21040471 1 18341891939371953421
23235685 24 18411695470106246173
23552423 10 18190178077723171543
24536 1 18194667388062699159
29004967 10 18335149661045424490
5084963 1 18272368659643780469
68250623 7 17899145080986987494

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.52
1.29
0.85
0.93
0.14
-0.22
-0.28
0.24
-0.13
0.16
-0.17
0.08
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.98

> <PUBCHEM_SHAPE_VOLUME>
102.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$