5702654
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.8772    2.2691   -0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -1.0349   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.1882    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -2.1627   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.9065   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -1.6595    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    1.7236    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -1.2712   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.7796    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.7322    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    1.4647   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -1.4786   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.3881   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    0.2806    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -0.8353    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -2.8644    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -2.7374   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    1.5722   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    0.4578   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -1.6141    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    2.2120    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.0908    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    2.5007    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -1.3043   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -1.2734    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -1.0721    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512    1.0346    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    1.0515    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    1.2566   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  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
  8 24  1  0  0  0  0
  9 10  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5702654

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 0.45
20 0.15
24 0.15
29 0.06
4 0.14
6 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
005703FE0000000B

>  <PUBCHEM_MMFF94_ENERGY>
1.052

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18339640044773575534
11127187 94 11023836071407403051
11715629 250 18342179981190402278
13618510 140 18411982425319087436
15775835 57 18413395336346601843
17834072 32 18409730698662725820
20605781 55 18413385449537783502
20767249 271 18341894151496466800
20871999 31 10231491691221193634
21524375 3 18342175604824728706
23402539 116 18053936531121812159
23590187 152 18409161125679537652
305870 269 18260264110179603418
43658 37 18192136106586034957
8050 44 18339642243934111065

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.27
2.55
0.96
3.27
0.22
0.01
4.15
1.04
-0.21
-0.35
-0.05
0.18
1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.162

>  <PUBCHEM_SHAPE_VOLUME>
140.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
