69820966
  -OEChem-04232423313D

 23 24  0     0  0  0  0  0  0999 V2000
    1.6217    1.0721    1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.9569   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    2.3768   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    0.7633    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.1828   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.2114   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -1.2143    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -1.6485   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -2.1116    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    1.0166   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.7493    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    0.4735   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -0.9069   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    0.0601   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.1343   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -2.3362   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -3.1621    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -2.8248    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    1.1150   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -1.3285    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.1438    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    2.1184   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    2.7723   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69820966

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.08
11 -0.15
12 -0.15
13 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.4
22 0.4
23 0.45
3 -0.53
4 0.7
5 -0.14
6 0.14
7 0.03
8 -0.29
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 donor
6 4 5 6 7 8 9 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0429622600000001

> <PUBCHEM_MMFF94_ENERGY>
28.1295

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18265900331205382487
11206711 2 18337677403733450711
12423570 1 10535571381758763594
12524768 44 18337669836127616747
13380535 220 18193001417403563310
161256 15 18413951693551740307
16945 1 18409735023451602111
193761 8 18338237063636297845
19973954 147 18409733949857406215
20511035 2 18343015575704586575
21040471 1 18051693544633174354
21501502 16 18339082592431183543
22802520 49 17764903520387496774
2334 1 18122627416302265679
23552423 10 18335142024451361831
23559900 14 17766840529791897518
241688 4 18191867829473612328
2748010 2 18267024044968694191
2897 32 18337114453669259214
5084963 1 18343308080009490267
5255222 1 18339923710268126649
528886 8 18337675329158751210
53812653 166 18342453716741326346
66348 1 18266177227725798135

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.42
2.39
0.77
0.66
0.22
-0.13
-0.43
0.16
-0.13
0.06
-0.26
0.17
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.309

> <PUBCHEM_SHAPE_VOLUME>
134.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$