69069908
  -OEChem-05132407203D

 29 29  0     0  0  0  0  0  0999 V2000
   -1.2554    0.4018   -0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    1.0592    0.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    0.0782    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -1.2181   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -0.0853    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    1.2316    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -0.0940   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.7625   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -1.4749   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    0.2383    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    2.2421   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -1.9990   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821   -1.1425    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -1.2574   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -2.1163    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -1.3082   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -0.1315    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    0.7665    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -1.0035    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711    1.0598    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    2.1736    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    1.3775   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -2.1822   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    2.5775   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    2.5432   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    2.7794    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -3.0745    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -1.5651    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    0.5178    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69069908

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.08
11 0.14
12 -0.15
13 -0.15
2 -0.53
23 0.15
27 0.15
28 0.15
29 0.45
3 0.28
7 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
4 3 4 5 6 hydrophobe
6 7 8 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
041DEC5400000003

> <PUBCHEM_MMFF94_ENERGY>
55.9922

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409448081181788796
10980938 120 18410577262232603508
11471102 22 18261685851464452616
12251169 10 18409172129754547441
12382932 28 18411135805565423067
12423570 1 10210205017421773038
12696612 119 18409455790468711245
12932764 1 18339092509737464927
14144814 61 18411700971996262507
14325111 11 18412824698338430062
14993402 34 18411136982650199862
15207287 21 17676758864033183419
15219456 202 18188766145984747397
15775835 57 18202285818237624305
161256 15 18196657298325064054
16945 1 18263091070279834114
17990270 104 18334577931904699466
193761 8 17472979983430755828
20201158 50 18187646851705937907
20871998 22 17910113517139486118
21501502 16 18408040710709273399
2748010 2 18265325115057362252
3248919 1 17458351857143264967
369184 2 18412826859155418323
5084963 1 18129946800757175489
528886 8 18412256216488224042
63268167 104 18343303651961466256
69090 78 18337386038190693093

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.86
1.97
0.89
1.31
0.16
-0.24
0.45
-0.5
-0.66
0.2
0.36
-0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.538

> <PUBCHEM_SHAPE_VOLUME>
149

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$