25805
  -OEChem-04262401553D

 23 22  0     0  0  0  0  0  0999 V2000
    2.9093    1.4909   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -0.2976   -0.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.7028    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.1091   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.3623    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.7756    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.4988   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802    0.0542    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -1.4203   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    1.1508    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    0.0942   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -1.4086   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -0.3222    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -1.7928   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -0.8351    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    1.5491   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.4407   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    0.6825   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.9841   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.1330    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -1.8900    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -1.0967   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.1866   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  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
M  END
> <PUBCHEM_COMPOUND_CID>
25805

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.16
2 -0.36
3 -0.01
6 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000064CD00000001

> <PUBCHEM_MMFF94_ENERGY>
8.534

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409166615164245353
12932764 1 17676479519571208767
14325111 11 18411136939837800087
14390081 3 18333446530487570517
170605 34 18334292097678478368
190213 19 17989484100494351395
20645477 70 18342174428045894479
20711983 171 17274550827971815073
3248919 1 17275109409758801799
449060 50 18334579091851882997

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
7.15
1.19
0.67
5.28
0.1
0
0.63
0.08
-1.34
0.04
0.03
-0.01
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
301.644

> <PUBCHEM_SHAPE_VOLUME>
111.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$