5368785
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.2541   -1.2861   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -0.1890    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.9928   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    1.4732   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -0.6291   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    0.1514    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.3495   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    0.3955   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.6279    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -0.8167   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -2.0693    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    1.8398   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    0.6973   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    2.2699   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    1.8974    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    0.1735   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -1.5003    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.9361   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -0.6852    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    0.3257    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.0356    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -0.5304   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -2.0297    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.4276    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    1.9302   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.4802    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -0.6565   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -2.8908   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -2.3068    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5368785

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
20
25
4
19
2
18
17
3
16
12
9
21
7
24
15
8
23
6
13
5
22
14
11
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.15
11 -0.3
2 0.28
22 0.15
23 0.4
27 0.15
28 0.15
29 0.15
4 0.14
7 -0.29
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 9 hydrophobe
3 2 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051EBD100000014

>  <PUBCHEM_MMFF94_ENERGY>
31.9294

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18341059553061273844
13296908 3 17967536782872218961
15775835 57 18343304803002255902
16945 1 18262808487212286149
17841504 4 18342171112399284680
20201158 50 18333729134861332018
20279233 1 18041276646811902600
20281407 28 18261397762380602101
20645476 183 13912330091894451443
20645477 70 18412256225315873687
20711983 138 17676771976536384105
20711985 344 17387403545641702652
23552423 10 18114184107667050452
2748010 2 18261668177763934236
3248919 1 17458067079205036348
369184 2 18273495676131395733
581208 293 18338510945385148772
81228 2 17749383707350638789

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.61
1.79
0.96
0.42
0.28
0.3
1.33
0.25
-1.39
-0.01
0.61
-0.11
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.285

>  <PUBCHEM_SHAPE_VOLUME>
139

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
