92283
  -OEChem-04262419063D

 20 20  0     1  0  0  0  0  0999 V2000
   -0.5217   -1.2703    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    1.4769    1.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    1.3615   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -1.5657    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -1.4947    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    0.4695   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -0.2175   -0.4080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4409    1.0555   -0.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8204    0.5717   -0.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6467   -0.2898    0.4138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8189   -0.8347   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.7375   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -0.3997   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    1.8881   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    0.4998   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -0.1799    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    0.7416    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.7898    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    1.5005    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -1.6398    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  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 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92283

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.34
11 0.66
12 0.45
17 0.4
18 0.06
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 1 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
23

> <PUBCHEM_CONFORMER_ID>
0001687B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.5406

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339912835310589634
12423570 1 11077472314642800385
12897270 3 18410571803719625452
12932764 1 17703218607108046526
13024252 1 13767924624327791029
13380535 21 18336835199311959798
14128692 85 18191871334219679909
14325111 11 18408039602533799588
15775835 57 18259989240973012892
16945 1 18265325290823960431
20871998 184 18342741861913426887
21501502 16 18336822009340962102
23552423 10 18188204304154234138
2748010 2 18410853239667240111
3248919 1 18336529548017087502
3312278 4 18411983563500978904
369184 2 16009023977834804172
5084963 1 17983283833849733656

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.69
1.57
0.75
2.25
0.17
-0.06
-0.11
0.41
-0.58
-0.18
-0.01
-0.16
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.12

> <PUBCHEM_SHAPE_VOLUME>
122.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$