62090
 OpenBabel05082101303D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -0.0021    1.5634    0.1169 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    0.1376   -1.8005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -0.0242    1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    0.3438    0.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1971    0.3977   -0.6372 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6778   -0.6578   -0.3486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7157   -0.6614    0.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3254    1.0836    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    1.2110   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.7210    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -1.6728   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.2205    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.0964   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -1.2280   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -1.2572    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    1.7202    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    0.3865    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    1.7241    2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.5722   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    1.7283   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    1.9638   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -2.5027   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -1.3053    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -2.2104    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -2.1382   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -1.2118   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -2.4630    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    0.6036   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -0.7203    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  6  0  0  0
  7 11  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62090

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.46
2 -0.41
28 0.18
29 0.4
3 -0.68
4 0.23
5 0.23
6 0.23
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 3 donor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0000F28A00000005

>  <PUBCHEM_MMFF94_ENERGY>
25.9629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18189038812062629037
12897270 3 17386304197359450686
12932741 1 18272645744720842149
12932764 1 18411707585971721695
13380536 127 17167865278757515053
14115302 16 18191025599451103838
14128692 85 18262529070110433758
15310529 11 17749971997462653022
16945 1 17678475257597577892
20201158 50 18340468019963133115
20645476 183 16733826342385456625
20653085 51 16516827856871953724
20711978 78 17274826908042034980
20711983 138 18342460296562710417
20711985 344 17604421899684317061
21061003 4 17417530182023728210
23552423 10 17749388126713132714
2748010 2 18341039778899785854
3248919 1 17312817190844715783
353137 74 16516263966167726813
5084963 1 18187368696702127650
9939556 21 17604435072348799670

>  <PUBCHEM_SHAPE_MULTIPOLES>
228.2
4.65
1.75
1.54
0.51
0.3
-0.24
1.3
-0.34
0.11
0.06
-0.57
-0.39
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.194

>  <PUBCHEM_SHAPE_VOLUME>
154.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
