10313196
  -OEChem-04252408503D

 27 26  0     1  0  0  0  0  0999 V2000
   -2.2533    0.5869    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    1.1255   -1.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    0.7905    0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1124   -0.2150   -0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4014    0.1267    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -1.4459    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.4920    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    0.5225   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.5068   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.4766    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.5737   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -0.5818   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -0.6117    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368    0.9004    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -1.1531    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.9474    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.7820    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.1858    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    2.0876    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.3922   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -0.8249   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    0.2052   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -2.8034   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -3.3579    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.0833    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    1.0769   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    1.6496   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10313196

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.8
26 0.37
27 0.37
4 0.06
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 donor
1 7 hydrophobe
1 9 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009D5DEC00000001

> <PUBCHEM_MMFF94_ENERGY>
15.4877

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.591

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9693151101546935600
12716758 59 18410011014150630234
137420 1 16762293660327119723
15310529 11 17095250194001668088
16945 1 18408322159789508236
20711978 78 17343229828671961346
20711985 344 17970615505608760075
21040471 1 18188470411589857344
21922407 69 16736606130902762456
21930827 45 18337663217435242786
23552423 10 17971194969890659030
29004967 10 17632300111696077600
5084963 1 18337943571515309333

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.19
1.95
1.25
1.54
0.98
0.15
0.23
0.8
-0.91
-0.4
0.01
-0.43
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.985

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$