5460265
  -OEChem-06042102463D

 53 52  0     0  0  0  0  0  0999 V2000
    2.3354    0.4631    2.3630 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.8404    3.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    2.8582   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    2.2188   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    2.2820    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    2.8047   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    2.8538    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    2.1452   -2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -2.0131    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -2.0500   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    2.3960    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    1.1878   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -1.8830    2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -2.1161   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.0328   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    0.1714    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -1.6614   -2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -1.6627    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -1.1023    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -2.0610   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -2.3285   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -0.6299    2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    2.7174   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    3.9405   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    1.1397   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    2.3501    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    1.1924    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    2.4499    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    2.6673   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    3.8832   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    3.7538    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    2.2925   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    1.0690   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    2.5764   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -2.9246    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.1742    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -1.1705    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -2.9358    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    2.9382    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    0.7876   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    1.5283   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.7734    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.8442    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -2.5916   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -0.3282   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -0.4117   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322    0.4848    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -1.7755   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.9301    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -2.4352    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011   -1.7767    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.6405   -3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -3.1205   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  2  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  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 22  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  2  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5460265

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.9
10 0.14
11 -0.29
12 0.28
13 -0.11
14 -0.29
15 0.28
16 -0.29
17 -0.29
18 0.28
19 -0.29
2 -0.9
20 -0.29
21 -0.29
22 0.91
31 0.15
39 0.15
44 0.15
47 0.15
48 0.15
5 0.14
51 0.15
52 0.15
53 0.15
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 22 anion
4 9 10 13 14 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0053512900000002

> <PUBCHEM_MMFF94_ENERGY>
12.3211

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 13968389615675762218
13402501 40 17413296984546530939
13615921 28 16306317456720256386
14251751 93 18197232527237011852
14251757 17 16628860558707359228
20600515 1 17975973168115131256
35225 105 17040021544259943282
3524813 1 17340967785488181087
445580 8 18198051684816089969
57091435 65 18269550701150975704
58250162 1 17986667280046716564

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
6.03
4.38
3.11
2.56
2.25
-1.23
0.96
-0.06
-0.93
1.29
-2.91
-1.32
-2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.779

> <PUBCHEM_SHAPE_VOLUME>
271.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
