8159
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.0447    0.0539   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.2742    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    1.1213   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    0.5479   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    0.0737   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    1.6291   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -0.5554    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    1.0784    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -1.5341    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.5435    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -1.5969   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    1.9260    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    1.5738   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.1155    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -0.2618   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -0.7115   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    0.5547   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    2.0361   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.4519    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    0.2277    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -1.0955    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    1.8835    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.6726    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -2.3471   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -1.9747    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6733   -1.0317    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -2.3606   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -1.1408   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -2.0721   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8159

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
2
106
27
89
17
105
64
95
11
97
33
10
66
8
45
3
82
61
29
56
104
58
75
5
68
41
59
86
92
78
13
22
51
19
15
63
107
65
16
100
31
74
49
38
94
87
72
81
36
9
26
96
43
77
32
55
6
42
23
25
57
69
39
40
71
88
99
98
24
73
30
21
85
101
35
76
90
7
84
52
62
60
102
14
47
67
48
37
54
53
93
34
12
20
70
79
103
4
44
50
28
46
91
18
80

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.06
2 -0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <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>
00001FDF00000002

>  <PUBCHEM_MMFF94_ENERGY>
2.4007

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11159736 12 18341886437292416439
11769659 78 18410291419443217828
14123255 52 10231748990253807826
1420 369 18410575063568505338
14251710 61 18260270728776583706
15775835 57 10159694698924450162
17041 50 14273746161367642974
177051 138 18410011018577297360
17834072 32 9438866974704563211
17834072 33 18408327683877119388
18186145 218 15719389555431082629
18342897 69 18343587338799140753
20281475 54 18339644541762784917
20645477 70 17530689822731103770
20671657 53 17894635850694707860
20711983 171 8214139651447754440
21501925 9 18410851071236328064
22485316 2 18412543240610420197
22959321 60 14692573216888106202
22959321 94 18272932738836023142
23500284 214 11023820704120010516
449060 50 11600006565394340949
59345606 31 18410288142304095062
8199 26 9439398047468209654

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
9.34
1.65
0.94
2.7
0.1
0.01
6.03
-0.93
0.05
0.12
-0.19
0.12
-1.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
387.794

>  <PUBCHEM_SHAPE_VOLUME>
137.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
