134467
  -OEChem-09042101033D

 27 26  0     1  0  0  0  0  0999 V2000
    2.4898    0.3593   -1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.0526   -0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -1.7139    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    0.2171   -0.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0449    0.8605    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.9432    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.2206    0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7677    0.3948   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -1.2627    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    0.8953    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085    1.1385    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.3008   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.7929    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    1.9264    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.0067   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.8928    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.8483    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    0.4871   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -0.6693   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    1.9551    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    0.8135    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    0.4371    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    1.0338    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    0.7374   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    2.2050   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -0.0660   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -3.0046   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  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>
134467

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 -0.65
26 0.4
27 0.5
3 -0.57
4 0.06
7 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
4 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00020D4300000001

> <PUBCHEM_MMFF94_ENERGY>
9.9725

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17676489415233939637
12138202 97 18129940203824578660
12346645 44 18342454790726185169
14325111 11 18412259532366740649
15775835 57 18409440380147340473
170605 34 18338797806472446641
18186145 218 18131356280122378537
20281407 28 10519987054207354725
20645476 183 17749966556034565990
20653085 51 18131356344662672777
21028194 46 18335984181491061845
21040471 1 18408041814347030904
21524375 3 18408880724512943473
23235685 24 18408317778975919129
23402539 116 18059840771318863068
276578 36 18260545593545307968
3250762 1 17482251009404497609
366044 4 18341889692803396770
5084963 1 18188490164192041380
528862 383 17532355492294363842
6333449 129 18200306757305144826
81539 233 18187641341531812063

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.53
1.64
1
1.27
1
-0.06
-3.31
-0.1
0.34
0.12
-0.39
0.23
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.857

> <PUBCHEM_SHAPE_VOLUME>
132.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$