9562584
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.0204    1.5222    0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    1.0982   -0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -0.2558    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -1.4196    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.6313    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -0.9695   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.1724   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -0.1826   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.7099   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.9616   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    0.3586    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.6708    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -2.0076    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -2.1027    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.1314   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    1.4271    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.8443   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -0.3525   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -0.9612   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -0.6550    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    1.1779   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.1156   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.5020   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -0.6062   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -2.0243   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -0.8670    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    2.4773    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9562584

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
10 0.06
2 -0.51
27 0.4
6 0.06
8 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0091E9D800000022

>  <PUBCHEM_MMFF94_ENERGY>
12.399

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 17894917360247194268
11062470 55 11600010967978503402
12932764 1 17703780453307711174
13380535 21 18270686355255750835
13549 16 17846504690723634932
14325111 11 18409446977417398210
14577589 140 11887687181473964719
15310529 11 18342736325605513110
15775835 57 18334859389812486108
17834072 14 7997680957497631723
18186145 218 17418376908824073186
20201158 50 16343709833036240716
20211469 26 8430323411397615984
20528008 55 11314297378179521094
20651381 22 17167575007745784987
20653085 51 18341057397182811696
20711983 171 18410575067667884748
20828058 19 12175628352092954964
21293036 1 17917153896329115478
3248919 1 18115009858032250986
42627469 27 17749104496322073096
5084963 1 18060133292808781011

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.94
5.91
1.37
0.96
2.72
0.14
0.1
1.7
-1.29
-0.85
0.04
0.35
-0.08
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
352.05

>  <PUBCHEM_SHAPE_VOLUME>
126.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
