25485
  -OEChem-04252406233D

 26 25  0     1  0  0  0  0  0999 V2000
    0.6157    0.0173   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -0.9271    0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.8742    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.3893   -0.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8955    0.4180    0.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4091    0.8775    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -0.5669   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    1.2911    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    1.8335   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -1.4586   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    0.3466   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    0.3733    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    1.9020   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.8648    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -0.5914   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -0.3215    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    2.3425   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    1.0662   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    1.1815    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    2.5811    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    2.0731   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    1.9683   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -2.5394   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -1.2895   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -1.0590    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -2.0740   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25485

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.28
2 -0.56
26 0.4
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor

> <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>
0000638D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.5727

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18263362649662463861
12932764 1 17531239530873330181
14325111 11 18411419526836597965
15310529 11 18271243932020390669
17990270 104 18411983537905560198
18511873 20 18267306426257318473
19973954 147 18410575101896202317
20201158 50 18335419109939957954
20645477 70 18413103991883698567
20653091 64 18413110554746369696
20711978 1 18410853286895822063
21501502 16 18411703200968432965
23552423 10 18335139808084518280
3248919 1 18337378422427953457
93112 12 18409448063901900893
9939556 21 18410015407601675501

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
5.7
1.86
0.64
0.94
0.2
-0.01
1.37
-0.2
-0.26
0.01
0
-0.03
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.339

> <PUBCHEM_SHAPE_VOLUME>
122.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$