5365706
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -5.4053   -0.6342    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    0.8247   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -0.0805    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.1918    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.5532   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.1527   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -0.7762   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    0.2015   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -0.0578   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -0.0699    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    1.6754    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.2016   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    0.4721    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.1118    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -0.5827    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    1.3611   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -1.4879    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -1.3397   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -1.2039   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    1.2549    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    0.9630   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -0.6379   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.6348   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.4845    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571   -0.8007    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616   -0.1010    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  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
 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>
5365706

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
15 0.15
16 0.15
19 0.15
2 0.28
20 0.15
26 0.4
3 0.14
4 -0.29
5 -0.29
6 -0.29
7 0.14
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DFCA00000040

>  <PUBCHEM_MMFF94_ENERGY>
6.72

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9511458944172289066
11062470 55 13262401059534629888
11401426 45 16443065010693988224
114248 4 17458063767832489892
12815109 37 18410572885639836374
13690532 89 18410293605401969967
14123238 8 17918274251227379196
14251718 22 17821729450711994302
14252887 29 16917078737067392190
15242439 84 16225768527359091681
17834072 33 18342738559125527212
17834076 25 18410293609686374752
18342897 14 10519984863547121910
187816 3 16950002525765341665
200 152 18411980252160392849
20645477 70 14707475954942308040
20719005 15 18342739611260424876
20767249 13 18186800271008035498
20828058 44 15123503731320741701
21119208 17 15863791698724411287
22485316 2 18260265244108569402
23402539 116 18261107452804025789
23402655 69 13334725834935102127
366044 4 10809345542047686896
42788 4 18408322181333020412
449060 50 12895353291725710544

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
12.28
0.81
0.68
0.22
0.02
0
-2.98
-0.45
0.07
-0.01
-0.17
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.525

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
