8846
  -OEChem-10091907323D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.4092    0.4051    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -1.4329   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    0.4233    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -0.4239    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -0.4411    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.4432   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.8061   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.4474   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    1.0735    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    1.0960   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -1.0820   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -1.0662    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.0713   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -1.0826    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    1.0730   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    1.0937    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997   -0.1838   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.8523    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    1.2067   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -0.5899   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  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 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
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
8846

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
19 0.15
2 -0.57
20 0.15
21 0.15
5 0.28
7 0.71
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 9 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>
0000228E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.9

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18131632274868174728
12932764 1 17095508626336436828
14325111 11 18410574002779810658
17834076 25 17775568632663255040
190213 19 17168147818907006228
20211469 26 10879992453971261320
20279233 1 17846786208629140502
20645477 70 17489032552796761582
20719005 15 18410575088963327458
21293036 1 15841548574204849268
23402539 116 18201148893614054181
3248919 1 14189300408331817220
366044 4 18411418397840512803

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.1
0.98
0.6
3.56
0.19
0
-1.57
0.07
-0.36
0
0.03
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.152

> <PUBCHEM_SHAPE_VOLUME>
110.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$