5366155
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.2189    0.3453   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    1.6467    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    0.0348   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.2230    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    0.8537    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -0.5855   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -1.0349    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.5549    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -0.7567    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -1.9386    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.7537   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    0.4109   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    0.4204   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    1.6703    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    1.9902   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    1.7462    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    0.0958    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -1.1762   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -1.2923   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    0.1712   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.5288    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506   -1.8100    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -0.5987    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.7865    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -1.6929    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -2.2680    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -1.6878   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    1.0361    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    1.0118   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.0382   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366155

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
11 -0.29
12 0.14
2 -0.57
27 0.15
5 0.28
8 0.71
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051E18B0000004E

>  <PUBCHEM_MMFF94_ENERGY>
32.876

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18261105275255437521
12932764 1 18059846255844095265
14128692 85 18059849575716723392
14325111 11 18408888408288472840
15375462 189 18343301444432906131
15775835 57 18336267847053860063
18186145 218 18041003899657227910
18342897 55 18114184137921738510
19422 9 18270688558452563486
20201158 50 18260828194114972291
20645477 70 18339354172141075567
21293036 1 18260271862705764110
23402539 116 15285352942267130991
23402655 69 18409167671172656749
23552423 10 18411692201699625737
23557571 272 14852188190553300249
23598294 1 17559964216488386473
3312278 4 18411139104432693753
449060 23 17846780697864138582
528716 315 18412548695313643319
8030462 33 18339631266150618349

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.46
1.56
1.03
0.5
0.23
0.24
0.52
1.12
0.19
-0.37
-0.45
0.14
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.681

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
