66569
  -OEChem-10091915083D

 20 21  0     0  0  0  0  0  0999 V2000
   -0.2878    1.8654   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.0531   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -0.4825   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    0.2297   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -0.8769   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.4499    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    1.2697    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.4832   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -0.1138    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -1.0510    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    0.3055    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -2.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    2.3236    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    2.3592    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    0.7820    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   -0.7006    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.7000   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -1.7985    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489    0.6109    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66569

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.16
10 0.14
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
19 0.15
2 -0.57
20 0.15
3 0.09
4 0.08
5 -0.12
6 0.47
7 -0.15
8 -0.15
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0001040900000001

> <PUBCHEM_MMFF94_ENERGY>
29.5382

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410574006647406118
11206711 2 18264209110438769061
11471102 20 18410288099596865981
12032990 46 18409737257093084851
12423570 1 16670239243977781612
12524768 44 18412831265370020350
12897270 3 18410856585641708500
13380535 76 18411416224033335478
14325111 11 18410575046140534369
16945 1 18410575080547550624
17844478 74 17968104109698105585
193761 8 17690280829898543521
20201158 50 18410291406394701066
20588541 1 18411703200788903015
20871998 184 18201722894133401119
21040471 1 18338517430759515328
21501502 16 18412262873808858590
2334 1 17978229687960354338
23402539 116 18270949185657967671
23402655 69 18341603803212398365
23463225 33 18408322172637486826
23552423 10 18261113040503489772
23559900 14 18198909116073388870
2748010 2 18050849111007515364
5084963 1 18129938966668281963
528886 8 18411695525845946994
53812653 166 18200026382177958256
63268167 104 18411703187962121113
7364860 26 18343585174747611680
8809292 202 18261117391279474274

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.5
1.86
0.6
0.74
0.06
0
0.25
0
0.02
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.52

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$