85300
  -OEChem-05241305403D

 20 20  0     0  0  0  0  0  0999 V2000
    3.1345   -0.4325    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    1.7028    0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1556   -0.4547   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.5125    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4708   -1.0564   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    0.2499   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -0.2091    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -1.2860    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.3267   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    1.0972   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.7141   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -2.3014    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    2.3588   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    1.9786   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -2.0536    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -3.0998    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    1.3109    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543    1.3102   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
85300

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.28
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.52
3 -0.52
4 -0.9
5 0.91
6 0.1
7 0.13
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00014D3400000001

> <PUBCHEM_MMFF94_ENERGY>
58.4143

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410864256379725406
13380535 76 18411698781452574598
14325111 11 18410856529743979460
14993402 34 18407758135946713004
15775835 57 18335704901268967769
16945 1 18410575106148510374
193761 8 17834113430506369444
20871998 184 18200880698122523199
21040471 1 18410573972340421763
21501502 16 18122065565839152324
23235685 24 18412538791150752620
23402539 116 18342447175732994519
23402655 69 18196637516123080005
23463225 33 18334853871164476754
23552423 10 18044374065751813390
23559900 14 18343585128014284732
2748010 2 18121503457609559439
5084963 1 18273495688973956857
528886 8 18411131407487302376
53812653 166 18342172241590711312
6333449 129 18341610455684034326

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
5.05
1.74
0.58
2.24
0.3
0
-1.09
0
-0.81
0
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.682

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$