71436380
  -OEChem-09042103303D

 17 17  0     1  0  0  0  0  0999 V2000
    0.1916   -1.1077   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    1.4709    0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.9849    0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -1.1452    1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.4431    0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    0.0337   -0.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1920    1.1674   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.1545   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    0.7359    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.1368    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.7145   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    2.2011   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -0.7188   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    0.1892   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    1.0483   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    2.4006    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.8929    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  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 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71436380

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
11 0.71
12 0.15
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 -0.57
6 0.48
7 -0.29
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 10 anion
5 1 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0442085C00000001

> <PUBCHEM_MMFF94_ENERGY>
14.2409

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17750792353433007492
137420 1 13711002121457894935
16945 1 18046922742163115955
20653085 51 15839041834092030816
21040471 1 18270405026160137732
21922407 69 17631717387312376750
21930827 45 16951955164064063789
29004967 10 18333452070794987384
369184 2 18273207616811395881
5084963 1 17822014185510951358

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
3.18
1.41
1.18
0.45
0.05
0.52
-0.08
-0.85
0.58
-0.22
-0.76
-0.01
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.952

> <PUBCHEM_SHAPE_VOLUME>
111.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$