7444
  -OEChem-10091907263D

 19 19  0     0  0  0  0  0  0999 V2000
    3.0883    0.8946   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7823   -1.2791    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.9378   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -0.1074   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8354    0.4799   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.8136   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.3841    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    0.7181    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -2.0259   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    2.5933    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    2.2635    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    0.2838    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    1.7873    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    0.2839   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724   -1.8281   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -2.8684   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
7444

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
18 0.4
19 0.4
2 -0.52
3 -0.9
4 0.91
5 -0.14
6 0.1
7 0.13
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
1 3 donor
6 5 6 7 8 9 10 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>
00001D1400000001

> <PUBCHEM_MMFF94_ENERGY>
42.3895

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18268418195679370904
12032990 46 18409738330940338947
12932764 1 17530676585367564676
14325111 11 18410856529738795649
16945 1 18338516343937597637
193761 8 17906172102876552741
20871998 184 18201442527390030695
21040471 1 18266740190595828229
23235685 24 18340762655073300389
23402539 116 18200298919322392669
23402655 69 18051111620490816221
23552423 10 18260550077575476278
241688 4 14807685058018945089
2748010 2 18267301117714540293
369184 2 18410291393499100288
5084963 1 18129093420693767377
528886 8 18411695491449220385

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
4.38
1.73
0.58
1.15
0.27
0
0.03
0
-0.42
0
-0.06
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.208

> <PUBCHEM_SHAPE_VOLUME>
117.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$