5789
  -OEChem-06042102313D

 31 32  0     1  0  0  0  0  0999 V2000
    1.6022   -0.1756   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.6190    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -2.8552   -0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    2.8169   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -0.4442    0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    0.6043   -0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    1.1805   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.5907    0.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9442    0.9090   -0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6418    1.1060    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.5327   -0.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5461   -1.8782    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -0.7217   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.6214   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -1.1402    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -0.1265    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -2.5735    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    0.2619    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    1.8011   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.4976    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    2.1519    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.6190   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -1.8678    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -2.1784    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.4642    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    2.3408    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    1.8956   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -3.7039   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -2.7068    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -3.2322    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -2.9052   -0.4854 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  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5789

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
12
7
8
9
2
4
15
5
13
11
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
11 0.28
12 0.28
13 -0.04
14 0.69
15 -0.12
16 0.62
17 0.14
2 -0.68
25 0.15
26 0.4
27 0.37
28 0.4
3 -0.68
4 -0.57
5 -0.57
6 -0.47
7 -0.49
8 0.28
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 8 9 10 11 rings
6 6 7 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000169D00000001

> <PUBCHEM_MMFF94_ENERGY>
40.4292

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18130217267664368857
10608611 8 18411413973544292896
10616163 171 18337955713356485818
10618630 7 18334013904077932655
10922523 26 18260547784110536559
10967382 1 18410293635503696783
12382932 28 18337953501363763635
12500047 106 18263358088602432956
12553582 1 17975429215071403723
12932764 1 17632002113711420188
13140716 1 18122903393610087457
13380535 21 18411987940225679760
14144814 61 18410012113361434817
14178342 30 18195803188011954387
14223421 5 18411697682009167770
14252887 29 18335993046593568667
15219456 202 18342172241664512072
15375358 24 18335976566645713563
15375462 6 18411417315113108916
15442244 35 18194964045880734946
16945 1 18409450288594694373
17804303 29 18267309720465650894
17834074 16 18411700959000694810
19049666 15 18198054790146185584
19784866 170 18339360889327456024
20510252 161 18341048528212898361
20645477 70 18343297042091577263
21501502 16 18341049614512186568
23184049 29 18337667495344138186
2334 1 17833270100829788789
23402539 116 18115295817249996784
23463225 33 18408606972024490151
23559900 14 18410851032539320468
2748010 2 18191301572601263869
34934 24 18337666520523711999
58051976 378 18410855495036766972
69090 78 18343295985919869327
7364860 26 18341895165156305734
81228 2 18260271824046316449
8809292 202 18339083670584097338
9709674 26 18411419475328937854

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
6.33
2.7
0.79
1.02
0.77
0.04
0.85
0.67
-0.06
-0.18
-0.33
0
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.948

> <PUBCHEM_SHAPE_VOLUME>
176.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
