5283154
  -OEChem-06042102453D

 55 54  0     1  0  0  0  0  0999 V2000
    1.0780   -4.0299    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.3928   -2.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    2.3664   -1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    2.7068    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.4049    1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    1.7196    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    3.4244    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608   -1.5104    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -0.1780   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    2.0036    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    3.1468    2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -3.6773    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -3.9286    0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2607   -1.3906    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331    0.5154   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -2.3551    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826    1.1334   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -0.2305   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.8888   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.2901   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -2.0802   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    1.8473   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -1.1018   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    3.7260    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    2.6840   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    2.4157    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.3962    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.7060    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    1.7900    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    3.4007    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    4.4354    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -1.8966    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -2.2022   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -0.3529   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    0.5030    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    2.9710    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900    3.1926    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    3.8892    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    2.1562    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -4.4492    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -3.8350    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -4.9005   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.4852    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    0.6988   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -0.1298   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -2.1899    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.4287   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -0.8429   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.7038    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -2.8117   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.3828   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -2.1666    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -1.0338   -2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -4.7518    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    3.2541   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 54  1  0  0  0  0
  2 22  1  0  0  0  0
  2 55  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 17  2  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283154

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
73
65
38
69
2
18
53
68
80
67
89
5
59
32
31
91
39
12
24
44
85
90
71
72
70
28
43
84
30
87
66
21
26
95
86
78
57
13
17
4
16
8
60
25
82
15
83
20
46
47
50
9
27
29
76
49
19
11
62
93
55
92
88
77
51
79
34
63
61
54
6
36
37
33
14
23
64
94
35
52
22
40
48
74
7
75
42
10
58
81
41
3
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 -0.29
12 0.14
13 0.42
14 -0.29
15 0.06
16 -0.29
17 -0.29
18 0.28
19 -0.29
2 -0.65
20 -0.29
21 -0.15
22 0.66
23 -0.15
3 -0.57
36 0.15
43 0.15
46 0.15
47 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.4
55 0.5
6 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 22 anion
4 8 9 14 15 hydrophobe
5 4 5 6 7 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509D5200000001

> <PUBCHEM_MMFF94_ENERGY>
14.1817

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
12100795 323 17405136817072073336
12156800 1 14321502478072841928
13402501 40 18269557315342537077
13615921 28 17764575534993893950
14123250 116 17982745077563232637
14251764 3 18338228379217992558
17921350 177 18122889078974635464
19026451 147 17767095650252187223
20764821 26 18269292170185024744
21315764 21 17031915905896199885
35225 105 17101947426373619382
3524813 1 18338520870780412734
508706 21 18194395812975342366
5283178 26 18124884718116620537

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
6.82
5.94
2.39
5.28
0.59
0.43
-1.06
1.11
-2.9
-2.09
-0.96
-1.74
3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.662

> <PUBCHEM_SHAPE_VOLUME>
279

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
