60564482
  -OEChem-04252420533D

 39 41  0     0  0  0  0  0  0999 V2000
    5.7865    3.0172   -0.8495 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -2.0138   -2.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.5743    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -0.5895    1.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -1.9242    0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -2.0716    0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -0.1884   -1.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -3.5521   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -3.1530    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    0.4301    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.9242   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712    0.6622   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -2.4172   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    1.1473    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    1.6658   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -0.8525    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    0.1713    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    2.1424    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442    2.3987   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.5271    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -0.2228   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    2.4886    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    0.7387   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    2.0944   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -4.3837   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -3.9000   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -4.0028    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.8960    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.0175    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -2.3777    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -2.2283   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    0.9466    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    1.8725   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2811    2.7270    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    3.1786   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    1.8543    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -1.2661   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    3.5442    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    0.4327   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60564482

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
45
16
42
23
27
1
39
29
25
7
34
14
44
21
30
36
8
48
28
13
47
11
35
19
37
43
41
2
32
46
12
22
20
38
5
18
26
6
31
9
33
4
15
49
40
17
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 -0.15
11 0.25
12 0.23
13 0.57
14 -0.15
15 -0.15
16 0.54
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
29 0.27
3 -0.57
30 0.37
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.03
5 -0.49
6 -0.73
7 -0.57
8 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
5 4 7 10 11 12 rings
6 10 12 14 15 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10

> <PUBCHEM_CONFORMER_ID>
039C240200000003

> <PUBCHEM_MMFF94_ENERGY>
49.2837

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.74

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18198357152424959758
10730089 43 18041840602077834781
10937287 8 18339917216430757306
12166972 35 11671780485653998544
12633257 1 17969768701393652515
12788726 201 17981022413510675031
13544653 18 8935004767400622178
13828863 39 18187650240361398653
13944108 23 18052260591959723900
14114211 80 18272942613229613081
14142895 15 18339072702477807837
14251764 75 18411423929220761705
14341114 328 16298397884844859118
14429380 30 9871478621009556484
14848178 5 10447930555280546652
14848178 96 18412821365475541313
14950920 106 16226311651965359176
15163728 17 18272379658838819567
151778 21 18338510850626868922
15342168 16 18341327795728996727
17834072 32 18411135848488702574
19032999 76 10303271079379926396
20567600 9 18199473172930639632
21315764 119 12751236970358835241
21365058 113 17552091601438448783
21388113 180 18189326867246300997
21864079 5 18336535118758624842
23559900 14 18049442539937734299
2637199 183 18344148094208974706
3388396 114 16827837197848336508
397830 11 18193576489084484385
44062 13 10519718782186972067
474 4 18199179603880158283
5048184 11 18340480148966607723
5252454 2 18411128160576493944
57724786 102 18196940972309329385
6034566 193 18411417328351250589
7288768 16 17895191168427869490
7808743 9 18336826515098999474
7970288 3 9367351422571553548
88748 71 9943520838852970341

> <PUBCHEM_SHAPE_MULTIPOLES>
454.97
13.32
3.92
1.4
2.12
1.68
-0.06
-15.3
-0.55
-2.47
-0.76
0.74
0.2
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
986.394

> <PUBCHEM_SHAPE_VOLUME>
249.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$