56845651
  -OEChem-04252407033D

 29 29  0     1  0  0  0  0  0999 V2000
    1.8206   -2.3510    0.4396 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    1.1598   -0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -2.1090   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    2.6273   -0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.0138    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.5057   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.4899    0.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    0.2785   -0.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1433   -1.0842    0.2970 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3040   -1.2397   -0.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1398   -0.0312    0.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2539    1.4137    0.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5582   -0.1372   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    0.0765   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784    0.3987    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.2863   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -1.2316    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.4009   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    0.0569    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    1.5411    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.1676   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -1.0266    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.9038    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -1.9959   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    3.3560    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    0.9242   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.4328    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989    0.2751    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.2786    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  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>
56845651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
34
27
31
23
5
19
22
18
25
12
8
7
35
32
11
33
20
10
14
36
4
17
15
6
16
28
30
29
2
13
26
24
3
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
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 0.28

> <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>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0363655300000001

> <PUBCHEM_MMFF94_ENERGY>
25.941

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410578357818496723
10967382 1 18410012139257852002
10980938 120 18408882919135782138
11132069 177 18272362070842039208
11471102 20 18409445873442011173
13140716 1 18265333000554176624
13380535 76 18409448107041737650
14251717 144 18410853269984971815
14576447 43 18199452411523240775
14993402 34 18413384354289325311
15775835 57 18272654532513904531
16945 1 18408600366137896536
17846911 113 18410006654895987968
193761 8 17833551189280496296
20201158 50 18260269637638482763
20588541 1 18410859867002075330
20645477 70 18265607689767610455
20671657 1 18121225539182982541
21501502 16 18121500146316595576
2334 1 17905327677840860776
23388829 49 18411984632927119781
23402539 116 18272364274350244260
23402655 69 18341324510173954485
2748010 2 18049155571296197924
449060 62 18413392016505758554
528886 8 18411133671235773746
53655031 270 18412829057851704304
537710 114 18408330994590347500
53812653 166 18341330075997766010
63268167 104 18411413990924271467

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
6.53
2.01
0.75
1.62
0.04
-0.04
-0.79
0.33
-0.65
-0.06
0.41
0.04
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.405

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$