71067360
  -OEChem-04252423173D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.0562   -1.3599   -0.0534 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    2.2727   -0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    0.3287    2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -0.0906   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.0858   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.0846   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -0.0884   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    1.1036   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -1.2766    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    1.1023   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -1.2779    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    0.1221    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -0.2932   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545    0.1200    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.2951   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -0.1087    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -0.0886   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    2.0340   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.2124    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -2.2145    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -0.4560   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    0.2809    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.4581   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    0.4672   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636    0.3274    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    2.9892   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.4521    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    0.0670    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71067360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
1
4
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.48
17 0.08
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
26 0.45
27 0.45
28 0.45
3 -0.53
4 -0.53
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 donor
1 4 donor
6 5 7 8 9 10 11 rings
6 6 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
51

> <PUBCHEM_CONFORMER_ID>
043C66E000000002

> <PUBCHEM_MMFF94_ENERGY>
48.4479

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 16630806621337115994
11578080 2 13181591232311815251
11615757 297 16298108687284750612
12236239 1 17457781189260245726
12403259 415 17989199352267466168
12403814 3 14045744807740594147
13538477 17 17603868956946738051
13581323 91 18333725814724992114
14386348 63 17846503638182574606
14993402 34 17530966894902229215
15219456 202 17775282746554671348
16752209 62 18187353329847004859
16945 1 18335699455777846655
18186145 218 16056587751314282076
18785283 64 17344896636892230712
19049666 15 17845377634995887752
19141452 34 17703792574322794399
19422 9 17604144835564978058
20279233 1 17988931075989000182
204376 136 14779561109964546288
20510252 161 18341332206470720145
20645477 70 17131562639509595910
22094290 60 18408606950349238993
2297311 6 18341060665336380349
23048698 100 16587742040389594503
23175994 123 17346606270204585000
23402539 116 18408317796335000463
23557571 272 18341899575834686644
23559900 14 18270966713984102574
26918003 58 16343705447547992831
3268164 11 18410283701787777685
474 4 14331974141175385370
69090 78 17632291302655253143
7495541 125 18059574732512168866
77492 1 17385443211109219540
8272917 22 15864340290987375259

> <PUBCHEM_SHAPE_MULTIPOLES>
324.97
9.05
1.28
1.22
0.21
0.32
-0.33
-0.97
0.81
1.64
0.12
-1.21
0.07
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.084

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$