31236
  -OEChem-06191320583D

 20 20  0     0  0  0  0  0  0999 V2000
    1.0591   -0.3353    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.4617    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    0.7397   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -0.1801    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.1833   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    1.0939    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -1.2950   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    1.2530    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -1.1359   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    0.1381   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    1.2664   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.4353    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.9738   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -0.5669   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    1.9847    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -2.2899   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    2.2441    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -2.0040   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    0.2619   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    0.2078    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31236

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
6
8
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.4
3 0.28
4 0.08
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00007A0400000001

> <PUBCHEM_MMFF94_ENERGY>
28.9906

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13614522952253285856
12716758 59 18412821417088969611
12897270 3 18412545435301544893
12932764 1 18409452505056229976
13024252 1 16225767428390659465
14144814 61 18335421257655370194
14325111 11 18410013238790669732
20201158 50 17989210338946595190
20279233 1 17418376887402023142
20645464 45 17704070698507134203
20871998 184 18130513049467481343
23402539 116 18201428169472472853
23552423 10 18117559745597690709
3248919 1 17418104221250346448
369184 2 18410857689379783697
6333449 129 18272087197367264477

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.64
1.3
0.68
4.74
0
-0.03
-0.29
-0.27
-0.78
0.01
0.16
0
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.261

> <PUBCHEM_SHAPE_VOLUME>
113.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$