5468522
  -OEChem-05042412383D

 43 43  0     1  0  0  0  0  0999 V2000
    5.7507   -1.6598    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    1.8542   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5391    0.8011    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.3250   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.5482   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    1.1413    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.9730    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.2354   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    1.0150   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -2.3028   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    3.1405    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    0.3121   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286   -3.1751    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -2.6988    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.6068    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.5830   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -1.2721    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.0824   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -1.0101    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    0.3520    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053    1.3179   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    0.0897   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.8914   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    3.0016   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.8563   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    3.3511   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.7197    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    3.7287    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -0.9779   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    1.4539   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    3.9917    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    2.4555    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214   -2.8453   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -3.1499    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798   -4.2105   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -3.6949    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -2.7388    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -2.0223    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.8653    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.3039   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.9971    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    0.1261   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -2.2629    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 27  1  0  0  0  0
  7 11  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5468522

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 -0.28
11 -0.3
12 0.03
13 0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 0.28
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15
43 0.45
6 -0.29
7 -0.29
8 -0.29
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0053716A00000002

> <PUBCHEM_MMFF94_ENERGY>
44.7881

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410572842880671742
11045515 52 17675919915376511861
11552529 35 18341892944341546896
12363563 72 18271245044633295847
12549972 3 16555959420007076916
12760667 363 18412820296582852215
12788726 201 18340780320099670075
12824470 246 18335419097271242877
12969540 37 17618216656234696359
13032168 30 18334576836835648024
13052359 8 18269559351996338145
13103583 49 17986691427075840171
13631057 29 18409448115889758246
13955234 65 17474958005360795473
14178342 30 18200037209732391660
14251740 79 18113334198011460387
14576447 43 18186801417970226950
14844126 61 18201710739513057651
14866123 147 18410014334820006075
15099037 8 18408606971792790932
15163728 17 11026337409185255387
15352361 1 18263360442308191311
15842332 3 18189359929704072540
20291156 8 18337107990049518439
20388580 30 18118405279088269405
20602899 9 18047733924569285925
20681651 13 18262227807955789504
20775438 99 16970804470131722871
20832881 197 18337670949263105683
21054139 6 18040995138404446570
21120745 212 18269857426399545301
21250096 35 18267303312675235919
23503958 8 18341610369985246146
23559900 14 18337376219268323980
23598288 3 18272375265240659413
238078 22 18335988665637177789
3004659 81 17895183441565704927
312423 11 18410302414944721644
329604 57 18188773971605311590
3421961 26 18051975015768449027
46194498 28 16445309247297515775
463206 1 18193555799156789579
4921388 177 18199470969749657868
5104073 3 18271516504257689762
59755656 520 17982449291814098701
7970288 3 18339357586392948407
90127 26 16773220787911056592

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
10.52
3.88
1.32
8.3
0.81
0.13
-10.44
0.16
-6
1.36
-0.31
0.79
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.857

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$