70542142
  -OEChem-04232412283D

 27 28  0     0  0  0  0  0  0999 V2000
   -1.2664    2.0852    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.0055   -0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    0.6863    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -0.6157    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -0.2741    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.8400    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -1.7257    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -1.5544    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.1155    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.7694   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    1.7962   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.3445   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    1.6249   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    0.2283   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -0.5451   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -2.7397    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -2.4322    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    0.6713    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -1.0268    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.8181   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    0.2290   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    2.4916   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    1.1760   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    2.6892   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   -1.9075   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -0.2329   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -1.4962   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70542142

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.29
15 -0.3
16 0.15
17 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
25 0.45
26 0.15
27 0.15
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
37

> <PUBCHEM_CONFORMER_ID>
0434633E00000001

> <PUBCHEM_MMFF94_ENERGY>
42.5873

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261957461038667937
10967382 1 18410299133288643616
11206711 2 18263371286978839885
11471102 20 18408885148323821238
11543360 7 16128100060541527689
12730499 353 17967527936194540079
13380535 76 18337955692044932874
13571099 22 18409168817918095783
13897977 150 18338523065508675009
14251717 144 18411978065979886727
14576447 43 18058437880628976703
14617773 55 17916884425453883305
14897335 6 18339359781135962890
14911166 2 18408889542075475582
14993402 34 18131351938131676799
15219456 202 18187933918946300395
16945 1 18338811094958829296
18186145 218 17967532355119600331
19422 9 18060140925303081111
200 152 18202280299304784709
20201158 50 18409452500523807882
20645477 70 18409729551906178487
21029758 11 18341612586162062016
21501502 16 18340495443414116960
21501925 9 18337666426287587354
221490 88 18122061172689430355
231179 274 17458332066123921085
2334 1 17978518864013997402
23402539 116 18343014454559730356
23402655 69 18412539908237953757
23493267 7 17386005096053469073
23559900 14 18410857689996949282
25 1 18261107478689737359
2748010 2 18050580830286337186
3286 77 17274813628077145482
528886 8 18338516447053599882
57005193 9 18410288146946923226
581208 293 18413105086873174056
69090 78 18341610446978211159
7364860 26 18342462543416019154
77492 1 17775294858731587953

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.75
1.98
0.81
4.87
0
-0.05
0.22
-2.19
-1.26
0.09
0.54
0.02
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.67

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$