66230043
  -OEChem-04162407023D

 29 28  0     1  0  0  0  0  0999 V2000
    0.3883   -1.3080   -1.0669 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    0.2408   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    1.3231    1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.8149   -0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    0.5391   -0.0602 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2992    0.2582   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.7320    0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2827   -0.5792    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    0.0711   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085   -1.9437    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -0.3068    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.6225    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    0.6597    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    1.0908   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.1691   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -0.1033    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -1.5249    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -0.7404   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.5608   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    0.9317   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -2.6129    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -2.5210    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -1.6345    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    0.5311    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -1.1865    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -0.0878    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    2.5451   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    2.1037    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    0.5972    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66230043

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
24
38
43
39
20
21
5
69
32
6
11
41
45
54
64
8
9
60
63
57
36
25
30
16
62
56
22
44
53
33
68
51
18
23
27
58
46
2
50
49
15
26
67
55
48
3
13
59
31
17
12
47
19
14
29
4
34
66
40
10
42
37
28
35
52
7
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
12 0.66
2 -0.65
27 0.36
28 0.36
29 0.5
3 -0.57
4 -0.99
5 0.27
6 0.23
7 0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 12 anion
4 1 6 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03F2971B00000001

> <PUBCHEM_MMFF94_ENERGY>
10.7613

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408317787808407944
12162725 195 18272371974947095909
12251169 10 18260825999402215718
12897270 3 11887951060143828134
12932764 1 17386001797576432374
13380535 76 18413109450655269255
13571099 52 17489586731973023382
15375462 189 17023449881774827330
15775835 57 18260553358904292068
17834069 15 17967809427522880134
17846911 113 18273776042948476329
18186145 218 18058181522420234431
18511873 20 17967531268255523698
19107657 47 18040148505027265477
20281407 28 8286198331853783015
20653085 51 17344934935299932287
20871999 31 12607102025201555765
21028194 46 18410859845606288845
21293036 1 13973958805405773111
21524375 3 18343299249778444775
22169311 14 18187081780265447674
22485316 2 11530483345674072654
22926399 37 14261345877466267147
23402539 116 18272356582264238359
23532345 11 17460034195696094914
23557571 272 14260774195976033188
305870 269 18119532037856753963
3248919 1 18413389864779955854
328317 168 16845562132440567400
449060 23 12468643819648730962
548570 60 16917058958690181744

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
7.32
1.59
1.2
0.93
0.17
0.01
-1.83
-2.42
-0.13
-0.16
0.35
0.1
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.994

> <PUBCHEM_SHAPE_VOLUME>
152.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$