159496
  -OEChem-05082405433D

 28 28  0     1  0  0  0  0  0999 V2000
    1.8485   -1.4404    1.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -1.2646   -0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.8611   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    0.8619   -1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    2.6752    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    1.2547   -0.6435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    0.6511    0.3407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2303    0.7568   -0.5578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0708   -0.8810    0.2174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2642   -0.7733   -0.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3375   -1.4782    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.2321    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    1.2668    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.9313    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    1.1876   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -1.1938   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -1.0477   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.4423    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    2.2685   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.8401    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    2.3248    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.8582    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.0105    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -2.4075    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.8183   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -3.2117   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    1.2260   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    2.9832    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159496

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.28
12 0.28
13 0.28
19 0.36
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.9
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00026F0800000002

> <PUBCHEM_MMFF94_ENERGY>
21.9162

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.992

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18272380780041548348
14617773 55 18271229565449633519
14761567 1 17974826660812751734
15775835 57 18408890607227637620
16945 1 18267870673285334830
19837323 101 18341065093626977876
20588541 1 16028736395906843082
21040471 1 18410288116692364952
22802520 49 18127711511114326366
23402539 116 18057310897994405164
23419403 2 14807021420799050275
23552423 10 18187352199796112146
23559900 14 18050002488088752356
23595355 12 17767128600972327989
241688 4 18117820149485790433
2748010 2 18335690616181257278
353137 74 18263639730950927844
430814 3 18265910076423087884
4369600 1 17909249622663067647
5084963 1 18042666369406373010
528862 383 18044103353826223880
53812653 8 18409730702719601657

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
3.31
2.6
0.97
1.1
0.42
-0.01
-1.03
0.31
-0.95
-0.47
0.2
-0.06
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.698

> <PUBCHEM_SHAPE_VOLUME>
138.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$