3014237
  -OEChem-06042102433D

 19 19  0     1  0  0  0  0  0999 V2000
    2.4956   -1.3992   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508   -0.2195   -0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.9571    1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -0.7597   -0.7761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    1.5872   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.1399   -0.8090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6188    1.6669    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.8822    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.5311   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -0.4095    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    2.1681   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    2.0457   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    0.0533   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.2754    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    2.7133    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.8343    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.3935   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -1.6927   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -0.5733    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3014237

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.66
18 0.37
19 0.5
2 -0.65
3 -0.57
4 -0.73
6 0.36
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 10 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
002DFE5D00000001

> <PUBCHEM_MMFF94_ENERGY>
16.0379

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10157404519008837956
16945 1 18340206422100596416
20201158 50 18334852818522968882
21040471 1 17621032500944351468
21922407 69 16916798434326667723
29004967 10 18335703896325741872

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
3.07
1.58
0.93
0.74
0.44
-0.09
-0.99
-0.23
-0.65
-0.1
0.19
-0.02
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.406

> <PUBCHEM_SHAPE_VOLUME>
105.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
