58615941
  -OEChem-05092423013D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.2132   -2.4325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    2.1416    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -0.4102   -1.0983 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7185   -0.4095    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.3617   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3130    1.0924   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.0020    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -0.2486    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.0678    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.4089    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.3183    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    2.4216   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728   -0.0157   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -2.3908    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    2.9925    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    2.9927   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    2.3165   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    2.9347    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 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
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
58615941

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 -0.15
11 0.19
12 0.14
13 0.15
14 0.15
18 0.45
2 -0.53
3 -0.52
4 -0.52
5 0.91
6 -0.14
7 0.08
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
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>
4

> <PUBCHEM_CONFORMER_ID>
037E688500000001

> <PUBCHEM_MMFF94_ENERGY>
34.2679

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409443657555521413
12423570 1 15752918389425673702
12524768 44 18053668263142623511
12716758 59 18269558230307864086
14128692 85 18266470977692530710
161256 15 18124041392392186981
16945 1 18410855447501781223
193761 8 18266458887586919777
20645476 183 17897748477723339230
20871998 184 18272932747415564271
21040471 1 18194401082805008773
22802520 49 17986406489943856926
2334 1 18050286170002698731
23552423 10 18044095889125434781
23559900 14 18127694817315561870
2748010 2 18194960979405908895
5084963 1 18131637780879046283
81228 2 18411417315239534171

> <PUBCHEM_SHAPE_MULTIPOLES>
217.09
3.45
2.38
0.74
1.83
0.13
0
-0.18
0
-1.83
0
0.42
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.293

> <PUBCHEM_SHAPE_VOLUME>
124

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$