17756737
  -OEChem-05072402573D

 16 15  0     0  0  0  0  0  0999 V2000
    0.5657    0.1852    0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    2.0222   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -2.1782    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    0.4134   -0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    0.0340   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    0.6035    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -1.4466   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    0.3663    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.5930   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    0.3518    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    0.2500   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -1.8483   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.6089   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    2.3556    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -3.1122    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    0.4676    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17756737

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
14 0.4
15 0.4
16 0.06
2 -0.68
3 -0.68
4 -0.57
5 0.28
6 0.28
7 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
010EF24100000001

> <PUBCHEM_MMFF94_ENERGY>
12.4259

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9853148026463923783
16714656 1 18339645636926548469
20653091 64 17405429897440574369
21040471 1 18340478972261717152
23552449 1 18195803192190746856
29004967 10 17546160170039880858
5084963 1 18201434727476083305
5943 1 12519478515651122619

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
2.5
1.89
0.81
1.38
0.48
0.01
-0.98
0.12
-1.27
-0.04
0.14
0.11
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
258.81

> <PUBCHEM_SHAPE_VOLUME>
88.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$