25244862
  -OEChem-05092409533D

 22 23  0     1  0  0  0  0  0999 V2000
   -0.5301    1.0260    1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    1.1140   -1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -2.2196    1.3166 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4201   -3.0090   -0.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    1.2787   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.0799    0.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.9511    1.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7886    2.0773    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.6989   -0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1581    1.0673   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    0.0343    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -2.1126    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -0.1609   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    0.5724    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    0.6243    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    2.3787    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    2.9560    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -0.6336   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -0.9107   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.2890    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.1442    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559    1.7195   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25244862

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.58
11 -0.06
12 0.91
13 -0.29
14 0.42
19 0.15
2 -0.57
22 0.4
3 -0.9
4 -0.9
5 -0.68
6 -0.59
7 0.48
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
3 3 4 12 anion
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
018134BE00000001

> <PUBCHEM_MMFF94_ENERGY>
30.6557

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410002226241328287
11031198 65 18410858742010898125
12138202 97 18054234494756968772
12423570 1 16404823738402709210
13380535 21 18411427194023088851
14817 1 11189293226749599002
15490181 7 18195803192116887547
16945 1 17988655089700821328
18186145 218 18201165450259481185
20559304 39 18057874750270922473
20645476 183 18116440421665476164
20645477 70 18267575824592958511
20711985 344 17688022437421056170
20820808 20 18412827992789674065
21040471 1 18267858574288687080
21524375 3 18335132146000005831
21930827 45 18053377992135973448
22112679 90 17270617762772000881
23419403 2 17251240081729985002
25 1 18340499905948310949
2748010 2 18127133189082659945
3060560 45 18411410735228648973
430814 3 17604427517443446228
7364860 26 18198334070468363427
81228 2 17545600518605557715

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.03
2.55
1.15
3.55
2.18
0
-3.18
-1.44
-0.51
0.09
-0.42
-0.07
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.319

> <PUBCHEM_SHAPE_VOLUME>
141.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$