11775758
  -OEChem-05112420333D

 29 29  0     1  0  0  0  0  0999 V2000
    0.8984   -2.0505    0.2820 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    1.1642    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -2.4184   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    2.6326    0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    1.0350   -0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -0.5228    1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    0.4868   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.2828    0.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1450   -1.0746   -0.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2962   -1.2436    0.1638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1368   -0.0319   -0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2488    1.4165   -0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5564   -0.1192    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.0636    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    0.3798   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    0.2704    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -1.2292   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -1.3738    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    0.0516   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    1.5512   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -0.1469    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -1.0001   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    0.9036   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -3.1648   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    2.4394    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    1.8108    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    0.2581   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -0.3021   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    1.4119   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11775758

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
23
21
4
30
5
20
19
15
22
6
14
18
25
29
8
27
11
26
17
9
3
28
7
10
13
12
24
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00B3AF0E00000001

> <PUBCHEM_MMFF94_ENERGY>
25.896

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334573568333997304
11132069 177 18413102883670878872
12382932 28 18412265029887930435
13140716 1 18268151044645504297
13380535 76 18412262818175231071
14911166 2 18412543228036638005
14993402 34 18411699893854112669
15375462 189 18186516631225370202
15669948 3 18410570721330026502
15775835 57 18260550039073751358
16945 1 18412822486456646333
17846911 113 18341045242135161561
18175812 5 17561083644021808372
18511873 20 18334013916852051869
193761 8 17834957851252264957
20510252 161 18200314316743543928
20511035 2 18124036998825253117
20588541 1 18413111645245978607
20645476 183 17750252450411454598
21501502 16 18051695735187788789
2334 1 17979353393408083469
23402539 116 18273206487087349821
23402655 69 18268414747775888837
23463225 33 18334010579836568602
23552423 10 17901948874060536917
23559900 14 18343586266022609524
2748010 2 18050843613686785813
4072396 5 18263910065056688409
528886 8 18411697694640959603
53655031 270 18336826398855294690
537710 114 18408325470998569725
53812653 166 18342453733937071729
53812653 8 18336830797028581628

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
6.54
2.02
0.75
1.88
0.05
-0.04
-0.71
0.28
-0.79
-0.02
0.4
0.05
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.249

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$