585939
  -OEChem-09042105493D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.5524   -1.4326   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.6444    1.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9982   -0.1297   -0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    0.7131   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -0.4036    0.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4377    0.8482    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -0.9948   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    0.5789    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -0.1146   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -0.5221   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    1.4527    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.7505    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    0.7990   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.7650   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    1.2153    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621    0.1048    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -0.4726    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    1.0768   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    0.4411   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -1.1406    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    1.6951   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    1.1478    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.2869   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -1.8738   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    2.3210    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    1.3033   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -1.6296   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    1.9031    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -0.9672    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    1.7887   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -1.9815    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817    0.5707    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    0.1862    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
585939

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
9
7
6
8
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.53
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 0.14
6 0.14
7 0.28
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
6 1 5 6 7 8 10 rings
6 8 10 11 14 15 16 rings
6 9 12 13 17 18 19 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>
27

> <PUBCHEM_CONFORMER_ID>
0008F0D300000001

> <PUBCHEM_MMFF94_ENERGY>
57.1801

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18186241736270516428
10366900 7 17240491294743012128
10498660 4 17775007830093658145
11578080 2 18048277215988115508
12107183 9 17539962875860850529
12236239 1 18409166610552773452
12390115 104 17059230154848627057
12403259 415 16630519622742423177
12403814 3 18261109656470505693
12596602 18 18261112989000877291
12670546 56 18114460076490685565
12916748 109 17988932166646806056
13533116 47 18260260815681049434
13583140 156 17967540103372646777
13631057 29 17898012575584727995
13760787 19 18334011722345673363
14252887 29 16081368523159520658
14341114 328 18334011691985302154
14386348 63 16200434680080603028
14573314 32 16343710910651252808
15342168 16 17096944666159044924
17834072 33 18186519934055356891
1813 80 17972879151639047682
19141452 34 15430045374469523281
200 152 17822005411019359661
20279233 1 16200436883551728972
20645477 56 17561082518365843373
20645477 70 17095794430698535978
21033648 29 15410604844637912395
21065198 48 18334856061186243873
21267235 1 18130513015349913455
221357 26 14333130741281223099
22224240 67 16877942784924085464
22854114 59 17095243622527638324
2297311 6 17274831259044645321
23048698 100 18186801365823795347
23366157 5 18053114929732293895
23402539 116 17775562052615258357
23557571 272 17132123424182424873
23559900 14 17275112708694384796
26918003 58 16660366986696321297
300161 21 18335976519422282629
3004659 81 17917439679654130654
314173 85 14273459145814587543
34797466 226 17131843117969828396
3545911 37 18060423512402008534
4340502 62 17675930906250264051
474 4 17970069044530972236
4990 188 15985108496050176340
542803 24 18411419505303635297
77492 1 18408879646718706326
8272917 22 18041560239228979026

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.55
1.34
1.15
0.56
0
0.18
-2.07
0.02
0.52
0.05
-0.87
0.23
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.222

> <PUBCHEM_SHAPE_VOLUME>
197.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$