11576
  -OEChem-10261505213D

 25 24  0     0  0  0  0  0  0999 V2000
   -0.4721   -0.3972   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    1.4853    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.0114   -0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -0.4644    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    0.3537    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.4284    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -0.5409   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -0.7412   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    0.2704   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.1913    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -1.2143    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -1.1332    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.1175   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    1.0306   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    0.9756    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    1.0765   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.0489    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993   -1.1513   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -1.2113    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3016    0.0655   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.3427   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.3790    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -0.7090    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -1.8196   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -1.8498    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11576

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.45
11 0.06
2 -0.57
3 -0.57
6 0.28
8 0.12
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
1 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00002D3800000001

> <PUBCHEM_MMFF94_ENERGY>
4.6874

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272654545309142182
11062470 55 18130788962313382483
12032990 46 18410295774634780582
13690532 89 18411981351714270579
14123238 8 18344147007850923295
14252887 29 17988650657484696862
17834072 33 18271524290484803095
17834076 25 18344148107177941196
20645477 70 18410575054925901302
20719005 15 18410856551245163715
20767249 13 18342736308483484167
21119208 17 15140683574629578923
22485316 2 18334292080572663467
23402539 116 17846211147279375021
42 15 18343023285429215627
42788 4 18410573981594975111
522135 26 18408324389104381710

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
10.47
1.11
0.59
6.78
0.14
0
-2.57
-0.03
-0.76
0
0.04
-0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.395

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
