20481741
  -OEChem-05062400583D

 30 32  0     0  0  0  0  0  0999 V2000
    0.4972   -0.6538    0.0761 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8191    2.7530   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -2.2100    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636   -1.0553    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.9815   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.4104   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -0.3866    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    0.0268    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    1.6698   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.9559   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.1677   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.4945    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    0.5454    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -0.8556   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -1.2297    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    0.1129    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    0.1817    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -1.2192   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -0.7005    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    2.9915   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    2.1705   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -2.5016    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    1.2293    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -1.2675   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    0.2542   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.5878    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -1.9073   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    3.5593   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -3.0689    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0344   -1.6709   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
20481741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.86
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
4 -0.53
5 0.01
6 0.88
7 0.92
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
62

> <PUBCHEM_CONFORMER_ID>
013886CD00000001

> <PUBCHEM_MMFF94_ENERGY>
52.7402

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18334295404924764836
11578080 2 17915715691965486937
11806522 49 18408322185738757480
12107183 9 17768261110775869363
12236239 1 18202567302300011779
12553582 1 18411691084939589606
12633257 1 16056595495367338931
12670546 56 17917991706756644649
13140716 1 18049155868007955912
13167823 11 18344147003160596371
13533116 47 18342738567667865699
13544653 18 18260552212116362532
13760787 5 18261397758154245660
13862211 1 18335419037331916762
14386348 63 17458346368359748635
14576447 43 18198054974666301230
14739800 52 16916214623991845696
15196674 1 18410012104840344672
15375462 189 18343021107606665544
15848702 151 18271812293479708631
17357779 13 17968363615753769013
17492 89 18193553364147482298
1813 80 18335151868505855356
18186145 218 16950281810356158617
18222031 100 18340476829004568595
19141452 34 18273215283560244911
19784866 140 17967810513964983403
200 152 18341891909497092897
20028762 73 18343015575911302374
20281475 54 18341891900669852964
20645477 70 18187362159977960090
21065198 48 18273502268700525585
21267235 1 18411707573419337110
21641784 216 17822870705597101852
221490 88 18046069521219427483
2255824 54 18267589194188243556
22646028 1 18272369780355899203
22646028 28 18342457058131053847
22950370 63 18410859862522537214
23175994 123 17676773140958142853
23402539 116 18409164376890243658
23559900 14 18261109724561949088
25147074 1 18337126566152676364
26918003 58 17967252013565889240
2871803 45 18113615664587672546
312423 11 18262811670342052764
314194 84 18412825823857738643
34797466 226 16271655601731365168
351380 3 18410856538513632410
4214541 1 18412826854892274961
46194498 28 17313662788717645349
465052 167 18341337763768173471
5104073 3 18342177747680652736
5281201 14 17530962488323793340
573450 72 17775568641458905067
602551 16 15769485542738383846
7970288 3 18335979770750482242
83771 10 18410292497432432308
9981440 41 17116622801655096793

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
10.74
2.05
0.82
3.12
0.6
-0.01
-5.59
-0.83
-1.45
0.18
0.63
-0.04
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.151

> <PUBCHEM_SHAPE_VOLUME>
193.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$