66929
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
    1.1851   -0.4929   -0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -0.4994   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.1971    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.1934    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.1781    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.6185   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -0.6240   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    1.5682   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    0.0488    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789    0.0492    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.2780    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.3344    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    1.1622   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.1552   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    0.2973    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -1.6220    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.7635   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -0.7630   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -1.6303    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    1.4738   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    2.1829   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    2.1958   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856    0.1692    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.5585   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    1.0369   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    1.0396   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.5520   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    0.1659    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  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  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66929

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
4 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0001057100000026

>  <PUBCHEM_MMFF94_ENERGY>
17.7178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18407760339259563411
11401426 45 18410007741190215903
114248 4 15140682487891946803
12815109 37 18410009935686421557
14123238 8 17847061090519659202
17834072 33 17417524830035535012
17834076 25 18410012139004657395
18342897 14 18260830388985438233
187816 3 17240485801432114688
20645477 70 18270683052647901350
20719005 15 18410856559645083834
20767249 13 18334292071877142898
21119208 17 14996283621568721170
21293036 1 17749107794287172618
22485316 2 18412822482172507894
23402539 116 18411974763313449655
42788 4 18411419509593223914

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
9.76
0.99
0.65
0.13
0.34
0.01
-1.58
0.21
-0.01
-0.11
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.269

>  <PUBCHEM_SHAPE_VOLUME>
127.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
