5355850
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.7261   -0.7982   -0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    0.0057    1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -0.2194   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.0026   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    1.4085   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -0.6041   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.6601   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.9819    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    0.8978   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    0.1480    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    2.6579    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465   -0.6178    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.2619   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.5041    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -2.6871   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -2.4804    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    1.4273    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    1.4745   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.0506   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   -2.3129    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -1.8635    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    1.4999   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    2.6593    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    3.5550   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    2.7209    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -1.2075    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    2.1357   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    0.7877    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355850

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.66
12 -0.15
13 -0.15
14 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
3 0.03
4 0.42
5 0.06
6 -0.18
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 8 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0051B94A00000052

>  <PUBCHEM_MMFF94_ENERGY>
46.532

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18267024951385979258
10799339 124 18334853883859357826
11132069 177 18342454850396505444
12162725 195 18408599279611488462
12251169 10 18333730221488057918
12346645 44 18261673796134837284
12491281 212 18333735732068183802
13296908 3 14562522999014302430
13764800 53 17703523154754579627
14144814 61 18335416898195200782
15442244 35 18336257930359690242
15775835 57 18413112761932181417
17802600 8 18343011233366114601
17834072 32 18341333292839327273
18186145 218 17489314053226406916
200 152 18188196732438270775
201361 129 18260266326714550258
20510252 161 18272091595503388081
20621476 13 16896518685366942125
20871999 31 10807923848175451625
21524375 3 18270677554983727999
22959321 28 18261688046340492249
23402539 116 18059001917299093631
23557571 272 17417532530838121839
305870 269 18265894657548556507
3268164 11 17489294317951999893
6992083 37 18114177544883227886
7097593 13 18115580440274478250

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.02
2.14
0.97
2.21
0.63
0.1
1.95
1.37
-1.84
-0.07
0.02
-0.02
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.299

>  <PUBCHEM_SHAPE_VOLUME>
160

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
