7211
  -OEChem-05032420273D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.2249    1.2766    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    2.3210   -0.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.0778    0.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0469    0.0304    0.7168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1657   -0.1581   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -1.4570   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    1.0305   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -0.0620    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.6330    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -0.2705   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.0493    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -0.7363    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6140   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -1.1291   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -1.4779   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.5980   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    0.9518   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    0.9567   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.8098    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.9202    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.4922    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -2.7768    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -3.5559   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    1.3561    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    0.4831   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -0.1927   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -1.2600   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    2.3848    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7211

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
24 0.4
28 0.4
4 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 2 donor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001C2B00000003

> <PUBCHEM_MMFF94_ENERGY>
12.1305

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335701710287439724
12897270 3 18335989773817997837
12932741 1 17458352935581034867
12932764 1 17846775256789375215
14128692 85 18200316502586212319
18185500 45 18196668293198923810
20645477 70 18412541007976779271
20653091 64 18341897346419495483
20711985 344 17474117492328640726
20820808 20 18267869569458024153
20871998 184 16751296285065574970
21040471 1 17977671136391210180
23211744 25 17697032904945228421
23552333 60 18272655623177238906
23552423 10 18412549777830024699
3248919 1 18335414682308392387
528862 383 18411693287999486047

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.09
2.2
1.02
4.97
0.27
0.13
0.9
-1.18
-2.2
0.05
0.07
-0.2
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.483

> <PUBCHEM_SHAPE_VOLUME>
125.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$