8158
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.3205   -1.0181    0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.8912   -1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.6150   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.2935    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    1.6222    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    0.2773   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    0.5424   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -1.0439   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    0.5322    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -1.4068    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.5227   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    2.4332    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    1.8242   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    0.1122    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -0.5375   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    1.4886    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    2.6077    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.4648   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    1.0978   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.4510    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    0.6670   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.9694   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.8555   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.5027    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    0.3437    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -0.5836    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -2.2809    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -1.6621    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -1.7008    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  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>
8158

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
29 0.5
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 1 2 11 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001FDE00000010

>  <PUBCHEM_MMFF94_ENERGY>
2.0793

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 8718825396827832428
11543360 7 16081381790171125110
122479 349 10663809785159572124
14123255 52 9367340427549376858
14123260 362 7997964704243100950
1420 369 18340488876757365322
14251710 61 18410298012043820370
14252887 29 17703797990086260502
177051 138 18412546475263820684
18186145 218 14923953335978779740
19107657 9 8646766707673490278
20645477 70 18335421313136543094
20671657 53 18113340812282084708
22485316 2 18412543206424794076
22959321 94 18343578530216797086
23403322 49 18260547801137515827
23500284 214 9727629531357441724
351380 3 18412550903080145598
59345606 31 18341889710094289134

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
9.41
1.61
0.96
0.3
0.27
-0.04
-6.11
0.36
0.42
0.18
0
-0.23
-0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
387.319

>  <PUBCHEM_SHAPE_VOLUME>
137.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
