21149427
 OpenBabel05082101323D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -2.8183    0.8404    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   -1.4481   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -0.3171    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    1.0911    0.4139 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8962    1.8229   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.4742   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.0700   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    0.7007   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.4436    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.2768    1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -1.7781   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.8654    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.3896   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -0.2629   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    1.6490    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    2.5117   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    2.3853    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    0.3363   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    2.0348   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.8388   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -2.4079    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -1.5588    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.3308    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    0.4979    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -1.2344    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.0673    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -2.2182   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -1.6607   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -2.4816   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    1.7278    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -0.0060    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    0.3855   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.2505   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237    0.1368   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  1  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  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>
21149427

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 0.28
13 0.66
14 0.06
2 -0.57
20 0.15
3 0.14
5 0.14
6 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0142B6F300000016

>  <PUBCHEM_MMFF94_ENERGY>
34.0766

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 17988648428285562638
12932764 1 17748829596613413757
13296908 3 17489301975921081257
14252887 29 17846211198365250091
14350558 41 18060704961419089158
15775835 57 17676205809705380847
16752209 62 18200590298947335777
16945 1 16951147087832534624
18186145 218 17894352176900183777
19422 9 18201169771107090949
20279233 1 17774995812996293883
20523700 14 18040433326110495247
20645477 70 18409727391822088623
21524375 3 17829894587628182940
23402539 116 18263367997677384950
23402655 69 18259987072014619533
23557571 272 18269539590118586577
23598291 2 18338811017681540661
251288 83 15841257246768379565
2748010 2 17752792348120236896
3060560 45 17967814946381990102
31174 14 15626211442672050569
3286 77 17131550548538294958
4175511 335 17240762843923720810
449060 23 18269846323723507548
5374978 207 10087645905759756759
58051976 378 18261670501367881437
7364860 26 18201156650082494848
8030462 33 17240769445235655169

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.52
1.7
1.33
8.04
0.08
0.24
1.52
-1.88
-0.79
-0.24
-1.04
0.16
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.92

>  <PUBCHEM_SHAPE_VOLUME>
167.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
