5280724
  -OEChem-06042102443D

 55 54  0     1  0  0  0  0  0999 V2000
    2.9989    0.8182    2.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.3355    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    2.5676    2.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.1451   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    0.5257    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.7924   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    0.2623    1.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6128    2.3206   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    2.9144   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -1.2038    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.7749    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    1.2104    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    1.8229   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.8167    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    1.2005   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -3.1923    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.5388   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.1472   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -3.0071    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -3.7678    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.9914   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -3.0427   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.6396    2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.9443   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    0.4103   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    1.5853    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.0109    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.4378   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.4471   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    0.8177    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    2.6912   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    2.6775   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    2.5985   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    4.0076   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794    2.6024   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -1.8317    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    0.6418    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -1.1296    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    0.1254    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    1.3631    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    1.7473   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    2.8983   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    1.3638    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    2.8897    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.6390   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -3.8167    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -0.0689   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.4037   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -0.2040   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -3.5186    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.0056    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -4.8431    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -2.2072   -3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -4.0331   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    0.2378    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  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  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280724

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
79
7
123
116
47
5
96
90
99
132
36
104
118
80
157
144
45
143
101
44
128
134
37
151
42
141
9
97
14
122
152
87
93
55
31
148
127
53
59
58
52
115
10
84
140
92
85
62
150
77
29
147
16
103
64
117
24
73
39
133
34
131
112
76
91
75
153
111
98
83
106
119
40
54
138
74
71
113
145
26
67
65
32
49
21
11
48
30
82
17
107
88
130
129
105
2
149
12
28
110
146
81
137
57
139
15
156
46
95
70
121
61
68
142
89
136
72
3
69
60
108
41
114
51
124
33
155
18
120
94
125
38
27
126
13
154
6
23
56
50
25
100
135
78
66
8
20
109
43
4
86
102
19
22
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 -0.29
11 -0.15
13 0.14
14 0.06
15 -0.29
16 -0.15
17 0.28
18 -0.29
19 0.28
2 -0.65
20 -0.29
21 -0.29
22 -0.29
23 0.66
3 -0.57
36 0.15
37 0.4
38 0.15
45 0.15
46 0.15
49 0.15
52 0.15
53 0.15
54 0.15
55 0.5
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 23 anion
4 12 13 14 15 hydrophobe
4 4 5 6 8 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>
005093D400000001

> <PUBCHEM_MMFF94_ENERGY>
15.9532

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 17545379319421327713
11244481 83 17111894411844030577
12156800 1 16247805055509461771
12539773 59 17907039600138897527
12788726 201 17980501253561877567
14251757 17 15266232310537677349
20397935 3 17834934731395961412
20600515 1 18052220090760572376
35225 105 17982766187264052759
444769 64 17676485043859013518
469060 322 15217251588623809438
4742675 86 16816326363520241068
539174 4 17909816648672464919

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
6.29
4.41
3.39
2.24
3.25
-0.63
-3.88
0.42
-0.39
0.9
-1.04
-2.04
-2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.128

> <PUBCHEM_SHAPE_VOLUME>
278.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
