5367807
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.3737    0.8237   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -1.0247   -1.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -0.2916    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.2220   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    0.8477    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -1.0191    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    0.0067   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    0.5604    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    2.0493    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.3439    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -1.8306    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.0185    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.5859   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    0.9839   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.5086    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.6943    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    1.2068    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -1.4242    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.8561   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -0.3462    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    2.3231    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    2.5036   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    2.5049    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.0286    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -2.1378    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -2.2348    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.2929    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367807

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
26
23
24
19
21
17
15
9
6
20
13
3
22
27
10
30
28
11
18
16
12
29
14
5
31
4
8
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.29
11 0.14
2 -0.57
24 0.15
4 0.28
7 0.71
8 -0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 3 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>
0051E7FF0000001A

>  <PUBCHEM_MMFF94_ENERGY>
30.2206

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16845298306096490187
12932764 1 18334871536412236497
14128692 85 17241337850056024790
16945 1 18265596853053068700
17841504 4 18409720747106761608
20201158 50 16008745848748348339
20653091 64 18412554205825262456
20711978 78 18188755236762423646
21922407 69 18271807977111175899
230 275 15338840845736975187
29004967 10 18191001462035587024
430814 3 17771908504494138064
5084963 1 16415214385198933157
528862 383 18128249180494838385
54338 74 15910186751562938497

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.89
1.67
1.43
2.05
0.03
0.23
-1.24
-1.23
-1.01
-0.36
0.12
0.03
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.993

>  <PUBCHEM_SHAPE_VOLUME>
134.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
