69909160
  -OEChem-04262416443D

 19 19  0     0  0  0  0  0  0999 V2000
    2.4826    1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.4994    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.3060   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    0.8168   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -1.4315    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -1.0736   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -1.9422   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    0.4805    0.0001 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.7815    0.5627    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    1.8943   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -2.1436    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -1.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -3.0166   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.3814    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -0.0215   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -0.0215    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  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  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  ISO  1  10  13
M  END
> <PUBCHEM_COMPOUND_CID>
69909160

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
19 0.5
2 -0.65
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
042ABAA800000001

> <PUBCHEM_MMFF94_ENERGY>
38.8123

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17275091826167687313
13380535 76 18410291432370512498
14325111 11 18410573972340525696
14390081 3 18412825772201755185
15775835 57 18343305851180062889
16945 1 18338517555060404807
193761 8 17690279309675474944
19973954 147 18267023847616339865
20871998 184 18055080014518990182
21028194 46 18412266159527502744
21040471 1 18410856585578547810
23235685 24 18410568509268667264
23402539 116 18270107028233100269
23402655 69 18197483057718172717
23463225 33 18333726893226000682
23552423 10 18265615373189607719
23559900 14 18272658983113249996
2748010 2 18337957783456551319
305870 269 18260824843766018802
5084963 1 18202285835406794593
528862 383 18188199910534507378
528886 8 18410851075188118306
53812653 166 18343580771994423648
7364860 26 18198624324390246022

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.83
1.71
0.59
0.9
0.46
0
-1.88
0
-0.11
0
0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.268

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$