538853
  -OEChem-12282203253D

 23 23  0     1  0  0  0  0  0999 V2000
    1.5235   -1.7760   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.4154    0.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2447   -0.1355    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -0.2971    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    0.4514   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    1.1397    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.1705   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    1.3947    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -0.9154   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    0.3672   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    1.3569   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.9947    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.7101    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.5680    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    0.3088   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    1.9495    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.1808   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    2.3931    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.7153   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -1.9331   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    0.5656   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    1.9117   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    1.5702    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
538853

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
4
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.56
20 0.4
21 0.15
22 0.15
23 0.15
3 -0.14
5 -0.29
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000838E500000001

> <PUBCHEM_MMFF94_ENERGY>
30.5864

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201144551196155603
12326174 3 17313382275792652298
12423570 1 10503487963072385032
12897270 3 18341619255982424708
12932741 1 16702015404866584217
12932764 1 17346594179787172567
15775835 57 18187088381503925580
16945 1 18272080639062927809
170605 34 18041005067672073908
20645464 45 17059759096475362795
21040471 1 18271520880122520891
22802520 49 18057632934674076694
23552423 10 18337107848220820759
2748010 2 18270399369835817687
29004967 10 15123503692439260299
3248919 1 18336818719712329587
369184 2 16877939430190597689
5084963 1 18126283047688116027
528886 8 18340772632013128340
7364860 26 18341895143612929982
8030462 33 18130781240041292727

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.31
1.55
0.99
0.15
0.05
0.31
-0.98
-0.58
-0.06
-0.11
-0.58
0.04
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.511

> <PUBCHEM_SHAPE_VOLUME>
127.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$