71167847
  -OEChem-05052414173D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.4079    0.5473    1.2461 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978   -0.2156   -0.1588 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068    1.8029   -0.4331 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    0.0008   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    0.3580    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.4767   -1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.6527    0.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1792    0.4728    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -0.9737   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -0.8090    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -2.3530   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    0.1436   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    1.5901    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0490    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    1.4255   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    0.0958   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.7714    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    0.5486   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048   -0.0878   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    1.7307    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.6822    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -2.4179   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -3.0773   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    2.5952    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    0.4082    2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.3202    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -1.0455    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    2.3052   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -2.7263    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -3.8002    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.1333    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    0.1822   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    0.4068   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   -1.1753   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71167847

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
20
24
40
14
8
48
9
47
37
43
41
36
17
45
31
49
19
22
4
42
11
7
38
34
46
16
26
21
10
44
12
3
23
33
27
39
18
35
2
30
25
13
5
29
6
32
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 -0.15
11 0.14
12 0.08
13 -0.15
15 -0.15
16 0.66
18 1.3
19 0.28
2 -0.34
21 0.15
24 0.15
28 0.15
3 -0.34
4 -0.36
5 -0.43
6 -0.57
7 0.2
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 17 hydrophobe
1 4 acceptor
1 6 acceptor
6 8 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
043DEF6700000001

> <PUBCHEM_MMFF94_ENERGY>
47.7567

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11759241 127 12468644928003735082
12011746 2 18408037425375809679
12236239 1 17603303739798996116
12403814 3 17168135737338043951
12553582 1 18262502771587732840
12788726 201 17916870097770090008
13140716 1 18265040521586403993
13538477 17 18040986367495185122
13544592 145 18060137644064156966
13583140 156 16660362601829942277
13760787 19 17385438825736646547
14115302 16 18335990834928127756
14289901 80 15502372305400615941
14386348 63 17989210356632860142
14790565 3 18336835203539258476
14911166 2 18412260640378567476
14943859 89 18333733520181138322
15048467 5 15213016038179695509
15295992 7 17346042280805801035
15309172 13 18409166584967592657
15375358 24 17989204858921668886
16945 1 18335405872755598109
17802600 8 8574712395175433310
17804303 29 18338797930836548689
18186145 218 17774711004887695225
19489759 90 11959735949554559542
200 152 15267344015856927990
20279233 1 17775010106890171750
20602899 9 16128372705398080199
20645476 183 17676487258928241818
20645477 70 16988570074317186158
20681677 155 18334292085141703706
20871999 31 18262802998782119606
21618674 57 17489590039356401722
23175994 123 17346606300153272664
23402539 116 18343014476219469268
23493267 7 18334856134385564042
23557571 272 18268157620530545598
23559900 14 18342737438798335380
23598291 2 17677900208700172212
2748010 2 18050552234246458757
293599 30 18337673018740912557
4340502 62 16153716396725332129
495365 180 16773218674502219466
4990 188 17988925552481456180
5104073 3 18339357591293564400
59755656 215 18343579617238999991

> <PUBCHEM_SHAPE_MULTIPOLES>
351.58
9.51
1.92
1.17
5.91
1.16
-0.47
-1.25
1.31
-2.15
-0.08
0.88
0.08
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.006

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$