5460164
  -OEChem-09032120423D

 52 52  0     1  0  0  0  0  0999 V2000
    8.0781   -0.1681    1.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707    0.4378   -0.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    1.2481    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    0.0482    0.7213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5530   -1.2678    0.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3949    0.8789   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -1.5925   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -0.4294   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    2.5136   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305    1.6246    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.4655    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -0.1339   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.0112    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.1703   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -0.5089   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -0.0067    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.1121   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    0.0728    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -0.0042   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -0.3480   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    0.2143    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    0.1804    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    0.2845    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019   -1.1291    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    0.7962   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895    1.6856   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431   -2.4736   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -1.8567   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6128   -0.6716   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -0.3051   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    2.3844   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    3.3727   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    2.7772    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.8092    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035    1.9100    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    2.4769    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -2.2348    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -3.3306    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -2.7666    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -0.3761   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.2329    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -0.6188   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    0.2781   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.4577   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    0.2360    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -0.3419   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    0.3077    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -1.2724   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.4594   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -0.5251   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287    0.4203    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   -0.1980    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 52  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  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  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460164

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
43
4
112
2
23
94
18
73
79
87
55
6
49
116
12
75
7
48
70
15
36
62
11
22
20
24
3
17
113
57
59
78
33
68
25
88
53
105
9
31
109
106
58
14
108
29
96
32
27
21
97
80
83
16
99
39
89
60
40
77
42
38
67
8
51
111
45
19
13
101
50
107
46
98
5
115
34
82
64
85
52
28
44
71
56
76
81
66
74
10
54
37
90
30
93
114
103
110
102
41
47
61
95
100
69
92
84
63
104
86
91
72
65
118
117
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
12 -0.29
13 -0.15
14 -0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.14
21 -0.14
22 0.71
4 0.14
40 0.15
41 0.15
45 0.15
46 0.15
47 0.15
51 0.15
52 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 1 2 22 anion
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
005350C400000001

> <PUBCHEM_MMFF94_ENERGY>
52.4757

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18202277035815338216
10291535 26 17703518692985251041
10299344 5 17530965787607678018
11315181 36 18186803608318950241
12091667 2 17988924478876775399
12166972 35 15985098643400416243
12616971 3 16081376275702395926
13631057 29 18261392312769328043
14251764 18 17822010917811011492
14849402 71 17677626413811659684
15183329 4 17675922097435636136
15461852 350 18131631226700982887
15716309 27 16588021308264713984
1577012 14 14117528618740390386
17093844 174 13839983326736358749
17780758 139 17894916239334459595
17844677 252 18342182197388369240
18927931 339 18411708707791726895
19489759 90 18409729565101816497
20567600 75 18059864930430477046
21033648 29 17561071497500997841
21150785 3 14836398147174821996
22224240 67 18040430015197190442
23081809 10 17095531724997752046
23402539 116 16081088190538648095
23522609 53 17024055712539690964
23559900 14 18335697295398987873
4073 2 18333740108746009890
444769 64 15791447128167864730
559249 180 17458343070004609691
58260988 114 15502957319560620633

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
22.71
1.65
1.39
41.97
0.1
-0.21
2.02
3.22
-4.14
0.45
0.14
-0.23
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.745

> <PUBCHEM_SHAPE_VOLUME>
259.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$