16682
  -OEChem-04252411103D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.6940   -1.0066    0.9161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.9712    0.4324 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -0.8095    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.2578    0.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -0.1597   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.4355   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    0.9812   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    0.2011    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -0.3229   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -1.8369   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.2247   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    1.9596   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.8254   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.5933    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  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  8  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
M  END
> <PUBCHEM_COMPOUND_CID>
16682

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
14 0.5
2 -0.23
3 -0.65
4 -0.57
5 0.06
6 0.23
7 0.23
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 3 4 8 anion
5 1 2 5 6 7 rings

> <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>
0000412A00000001

> <PUBCHEM_MMFF94_ENERGY>
9.0313

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14371065399941269679
137420 1 11160548092995505845
18185500 45 17546453735360131063
20653085 51 15841552959419323200
21040471 1 18190758435490091525
24536 1 18265312058161661688
29004967 10 18058172730500976850
5084963 1 18260827055816464549

> <PUBCHEM_SHAPE_MULTIPOLES>
160.6
2.53
1.52
1.06
0.38
0.12
0.08
0.03
-0.77
-0.38
-0.03
-0.14
-0.09
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
293.551

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$