6437290
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.6425   -0.3465   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -1.1149    1.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.5868   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    1.4038   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -0.7917   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.6467    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -1.5480   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.7114    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    0.4681    0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2234    1.8275    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.5742    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -0.0494   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -0.1498    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    0.3531   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    1.1089   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    2.3757    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    1.6368   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -0.6466   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -1.4117   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.5129    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236    1.2437    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -2.4766   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.8393    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -0.5633   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -1.2548    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -0.0175    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.7440    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    2.4712    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    2.3466   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.4119   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -0.6146    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.4722   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    0.8086   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669    1.1043    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  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 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  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  1  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437290

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.71
12 -0.14
13 -0.29
14 0.14
2 -0.57
30 0.15
31 0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
006239AA00000028

>  <PUBCHEM_MMFF94_ENERGY>
28.1449

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408044013270241657
11062470 55 17489869349495385141
11401426 45 18201995530409924389
11471102 20 18412262848012837044
12346645 6 17989489632369926996
124424 183 18407760356734857761
12815109 37 18412823581884329394
13571099 22 18335145288615820758
13675066 3 18186802500117206609
14115302 16 17603594031726484362
14123238 8 17346595288210390941
14251717 144 18059856155654191295
14252887 29 18059866051311627638
15375358 24 18408885165429856986
17834072 14 18271805696557615425
17834072 8 18113334181068506639
18186145 218 17822006506436330861
19422 9 14345800482672081091
200 152 17775564217341903221
20201158 50 18408044004875557306
20279233 1 18335426784930354347
20645477 70 18342460326564490055
21501925 9 18272088275314436916
22485316 2 18343298189053287527
23402539 116 18341884191583404061
23557571 272 12895087223213273179
23559900 14 18334016107654559932
26918003 58 18334855021925490458
42 15 17894346674725259275
4990 188 18186519904323018579
522135 26 12612751311132623380
5374978 207 18201998815516684592
57426455 114 18040713692806289147
581208 293 17917713508876689686
6430166 295 17458338624829041501
69090 78 18411132554723910671
81228 2 18266476311974022752

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.77
1.44
1.02
9.03
0.27
-0.04
-0.63
0.15
-1.04
-0.09
-0.16
-0.15
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
541.253

>  <PUBCHEM_SHAPE_VOLUME>
164.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
