8697
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.4159   -1.7699    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -1.4541   -0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.3035    0.7352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4304    1.1815    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613    1.5365   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    1.0435   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    0.3561   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -1.0486    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.2438   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -0.3923   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.0991    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.6952    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    2.1183    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    2.2213    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    2.1076   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    1.9953    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.2810   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.3166   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    0.7754   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.1742    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    0.9055   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522   -0.5654   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.2572   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -0.7446    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    0.2573    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453   -2.6331    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  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  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8697

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
26 0.5
3 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 8 anion
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000021F90000004B

>  <PUBCHEM_MMFF94_ENERGY>
14.1122

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 9583514287478626901
12423570 1 14088237010121112097
15310529 11 17605296140351309644
15775835 57 18407763624893883293
16945 1 18339372893518104265
18185500 45 18410296874294192378
19021347 11 18188770543989138315
21040471 1 18337381759786328193
23552423 10 18192991749490189140
29004967 10 11743838049463390925
369184 2 13398363321398031652
5084963 1 18408609175274277549
528862 383 17822846464252646986

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.59
1.66
1.02
0.28
0.3
0.05
-0.3
-0.97
-0.13
0.15
-0.09
0.04
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.506

>  <PUBCHEM_SHAPE_VOLUME>
122

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
