5280492
  -OEChem-06042102443D

 56 55  0     1  0  0  0  0  0999 V2000
    6.0865    1.5492   -0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325    4.1097   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -4.5197    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -2.5438    0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -1.6440    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825   -2.6810    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -0.6922   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -0.4213   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -3.7493   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -1.0185   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    1.1149   -0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0700    0.3650   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -2.5459   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    2.0743    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -4.8622    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    1.5984   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    2.7977   -0.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4897    1.7885    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    2.9474    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -3.1622    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    2.2464    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    2.4918    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    2.1492    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    2.6076    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946   -2.1676    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -1.0473    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -3.1835    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -2.1627    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -0.2545   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -1.2699   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -0.8221    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -0.7439   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -4.1983   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -3.2705   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -0.6224   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -0.7219    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    1.4915   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    0.1005   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -2.8600   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -2.9473    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    2.7549    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.2415    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -5.4076    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -5.5736   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -4.4590    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    2.3048   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    2.2753   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    1.8858    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    3.4486    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    2.5190   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    2.7020    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    1.9937   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    1.6838   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    4.0168   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    3.0822    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -4.9274    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 17  1  0  0  0  0
  2 54  1  0  0  0  0
  3 20  1  0  0  0  0
  3 56  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  2  0  0  0  0
 12 38  1  0  0  0  0
 13 20  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  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 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280492

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
88
34
80
63
62
21
68
92
42
31
72
87
46
27
85
29
54
59
98
90
95
96
57
101
86
11
8
32
77
23
89
35
73
64
26
51
39
94
82
76
53
100
49
84
33
16
67
74
28
43
6
24
52
13
50
66
78
12
91
65
83
99
22
45
15
14
70
47
75
60
55
44
69
38
37
2
40
17
10
97
93
71
9
7
81
56
61
36
5
30
41
25
19
18
58
3
79
20
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 0.42
12 -0.29
13 0.06
14 0.14
16 -0.29
17 0.42
18 -0.29
19 -0.29
2 -0.68
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
38 0.15
4 -0.57
46 0.15
48 0.15
49 0.15
50 0.4
51 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.5
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 5 6 7 9 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
005092EC00000001

> <PUBCHEM_MMFF94_ENERGY>
20.1231

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
11186622 123 18410287004068904187
14251757 5 18409731746760645011
144659 178 17975136753246220277
15320467 1 18338797926457536115
16112460 7 18056769723931668593
23379529 103 18194684989129458585
23559900 14 18339915026051048097
325973 47 18123753041416013103
4073 2 18342738537313899360
437795 96 18339077223954659547
444735 86 18340470236451172725
463206 1 18411704278820887561
50150288 127 16700361662174513675
508706 21 18120649394910666723
56633871 153 17907024225031930731
59755656 215 18411133654114277573
6433294 58 18339642231017541226

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
12.95
7.13
0.94
4.22
6.24
-0.02
-2.49
2.7
-3.77
-0.65
0.18
-0.26
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.804

> <PUBCHEM_SHAPE_VOLUME>
287.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
