155007
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.5327    0.0730   -1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -0.4691    1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.9824   -0.8559 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4268    0.2057    0.1159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2000    1.9299    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    1.0800    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.1714   -0.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7145    0.8582   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.1574    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.8013   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.6118    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -2.2610   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    1.5330   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    2.3424    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    2.7744   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.6969    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    0.5035    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746    0.8588   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    0.9930    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    0.2565   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    1.8378   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -1.2444    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.2710   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -1.3353   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -1.5585   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.4042    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -3.2137    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -2.2465   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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 11  1  0  0  0  0
  7 18  1  1  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  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
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
155007

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
59
45
4
62
30
57
43
63
24
32
53
60
37
35
13
41
14
56
22
1
49
26
58
55
28
42
2
9
40
61
38
48
17
21
47
6
54
44
52
23
25
15
33
18
51
19
31
50
10
16
5
8
46
11
34
29
36
7
39
27
3
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.45
12 -0.3
2 -0.57
22 0.15
26 0.06
27 0.15
28 0.15
3 0.28
4 0.42
7 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00025D7F0000002D

>  <PUBCHEM_MMFF94_ENERGY>
29.5595

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12661333185130052457
12897270 3 17967811660985021420
13024252 1 15653281187072454154
13380535 239 17241063049168166494
14128692 85 18268699516401372646
14817 1 9904258339144479811
15076042 46 17840317613871102064
15207287 21 17682355395414113571
16945 1 18337670918470054772
18534176 82 16950551220780076551
20201158 50 18115574968238177490
20653091 64 17559382759288751480
20711978 78 18262809578455531331
21061003 4 18263655106997449832
21922407 69 17345746524878175243
22713034 7 18341888632089341295
23236772 104 17416121909054004417
23552333 60 17414690345046502485
23552423 10 18192138318156114390
25610 171 14620786124502296595
29004967 10 18261115204998461768
5084963 1 17700683231946826085
568465 68 18119267287229357112

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.39
1.85
1.4
0.09
0.31
0.14
0.95
-0.12
-0.85
0.05
0.92
0.15
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.344

>  <PUBCHEM_SHAPE_VOLUME>
140.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
