12529
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.7467    0.2350    0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    0.1590   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -0.6934   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.4523    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.8154   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.1602    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    1.3400    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    0.7565    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -0.9342   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -1.0224   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -2.5282    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -1.2003    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    1.2043   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.2559   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -1.5149   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.6914    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    0.9877    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.0554    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    2.4347    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.8353    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12529

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
55
11
43
22
49
6
53
19
42
54
47
32
20
40
50
27
56
13
26
44
2
28
5
37
36
51
23
41
34
29
4
7
38
35
33
52
3
48
30
21
10
31
16
25
46
14
15
17
12
8
39
24
9
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
20 0.06
6 0.28
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
000030F100000037

>  <PUBCHEM_MMFF94_ENERGY>
14.4146

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17131831022951026172
16714656 1 18263644124707746279
20096714 4 18266167340832356523
20653085 51 18201451263189869792
21040471 1 18337660932412407953
23235685 24 18335698325800703085
23552449 1 17832982033189185010
24536 1 18265593468618949899
29004967 10 16056601010120995794
5084963 1 18041263435524245994

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.17
1.54
0.89
1.69
0.21
0.05
-1.06
0.4
-0.6
-0.22
-0.22
-0.03
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
276.101

>  <PUBCHEM_SHAPE_VOLUME>
97.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
