22568
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.6318    1.5614   -0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -0.5628    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -0.9566   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    1.7931    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    0.6159    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    0.8955   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    0.4723    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.6358   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -0.2109    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -0.0474   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -0.4706    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -1.2576   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832   -2.4679    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    2.6674    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    2.0983    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.7698    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    0.5029   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    0.6419    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.9619   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.5382    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -0.2502   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.0022    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -2.3900    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -3.3528    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -2.5659   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22568

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.66
13 0.06
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
3 -0.57
4 0.28
5 0.28
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000582800000057

>  <PUBCHEM_MMFF94_ENERGY>
47.2718

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 18343584010394489846
12423570 1 13325150338097192896
14817 1 12118273195180806284
15207287 21 17968358118074115531
15219459 28 17894906360567073347
15775835 57 18267017447951610020
16945 1 18342165687417720416
17990270 104 18335413530682208952
20201158 50 18260538992328299251
21061003 4 18338804411778635746
21922407 69 16557886949515522658
23236772 104 17274537736689638857
23419403 2 16307330162743031026
2748010 2 18335975364181640156
5084963 1 18130774681647350136
528862 383 18272930535644387783

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.6
1.88
1.28
0.99
0.73
-0.05
-0.09
0.2
-1.09
-0.07
0.39
0.01
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.324

>  <PUBCHEM_SHAPE_VOLUME>
141.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
