6604755
  -OEChem-04262412093D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.1612    2.5754   -0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    0.9053    1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.8478   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.1560    0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -1.0570    0.1727 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6645    0.2986   -0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2833    1.2687    0.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1675    0.5064   -0.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5670   -1.8475   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -1.5842   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    0.7903    0.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7581   -0.8842   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -0.6636    0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4571    0.3055   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    1.3329    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    1.2566   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -2.1529   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.7455    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -2.5899    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -1.6877   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.4428    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -1.1620    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344   -0.9200   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.7025    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    2.8668   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    0.9958    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    1.7642   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -0.5588    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604755

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
13 0.28
2 -0.68
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.81
6 0.27
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
5 5 6 8 9 12 rings
6 5 6 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0064C7D300000001

> <PUBCHEM_MMFF94_ENERGY>
29.1324

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409165549437375763
11206711 2 18123477076908048380
12423570 1 14709148238654677079
12524768 44 18342177743449040038
12897270 3 18339081480071479854
15219456 202 18341891887848157218
161256 15 18342747299315350678
16945 1 18266748071924054947
17844478 74 18187662309498997027
193761 8 17761218713098874267
19973954 147 18338805485589083326
20201158 50 18408604781517484979
21040471 1 17832149316397664340
21501502 16 18267032660878662290
22802520 49 18199194979409202598
2334 1 18410578379071994915
23552423 10 18187939339021110358
23559900 14 17333939652036588838
241688 4 18337684005050633760
2748010 2 18411140212270589871
369184 2 17988925569656082811
5084963 1 18187096022134453534
528862 383 17829612012685695913
528886 8 18339644412950514057
66348 1 18194122915000595342

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
3.81
2.07
0.86
0.02
0.4
0.02
-0.85
-0.12
0.09
0.07
0.03
0.13
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.617

> <PUBCHEM_SHAPE_VOLUME>
138

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$