580610
  -OEChem-08092309373D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.0102   -0.5965    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.2884   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    2.1859    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    1.6427   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.0741   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -1.2219   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.9656    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -1.1201    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    0.1691    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.4720   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -0.2826    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -1.9641    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    0.5847    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    0.2819    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -1.2222    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    0.2808   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
580610

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.78
11 0.28
12 0.15
13 0.15
2 -0.57
3 -0.57
4 -0.57
5 -0.18
6 0.62
7 0.62
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0008DC0200000001

> <PUBCHEM_MMFF94_ENERGY>
18.4313

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10969045049248183666
12897270 3 18409165511083317831
13380535 76 18196085775569453368
14251717 144 18340198696119095335
14325111 11 18410575093326963973
16945 1 18410574019680176454
18185500 45 18123751958914780394
193761 8 17618223248661134444
20201158 50 18335417946351882795
21040471 1 18266460004235776992
23552423 10 18118130173168373582
241688 4 18122911919320311786
2748010 2 18267299829229567862
29004967 10 18338798892803721570
5084963 1 18202847655699408050

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.84
1.96
0.57
2.65
0.09
0
-0.23
0
-0.5
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.028

> <PUBCHEM_SHAPE_VOLUME>
111.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
