10496
  -OEChem-04242410543D

 22 24  0     1  0  0  0  0  0999 V2000
    1.7562   -0.2788   -0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -0.2786    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.1758   -0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    1.1773    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -0.6101    0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7422   -0.6107   -0.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5709   -2.1276    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -2.1285   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    0.2143    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    0.2125   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.9630    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    0.9614   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.6650   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    0.6650    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -2.3807    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -2.7601    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -2.3825   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.7609   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.2190    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    0.2162   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    1.6704    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    1.6680   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  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
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10496

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
10 -0.27
11 -0.14
12 -0.14
13 0.71
14 0.71
19 0.15
2 -0.41
20 0.15
21 0.15
22 0.15
3 -0.57
4 -0.57
5 0.37
6 0.37
9 -0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000290000000001

> <PUBCHEM_MMFF94_ENERGY>
26.1743

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338232648531717654
10857977 72 16805898290383416357
11031198 65 18201442441274088293
12423570 1 14757362837140070986
12808571 1 18410857663451750349
13024252 1 14708033522858711894
13299463 15 14259923208151223582
13380535 21 18410578387493397255
13549 16 15625956282664829172
13764800 53 18410858806213712369
14648413 74 17610330554833727813
15557651 10 18410852165888369188
15775835 57 18410572889934894593
16945 1 18338785775757321600
19837323 101 18057592351338322186
20379382 53 18050572837536939063
20653085 51 17131832113835802585
21501502 16 18410849966870934051
21524375 3 18410566292865322826
21930827 45 18270112551751154570
22802520 49 17560522923008824528
23419403 2 17333151507355193463
23557571 272 17548120590972161240
25 1 18059582360163213312
276578 36 18411421678609789331
430814 3 18409450279983465767
5084963 1 18264187214727278518
549884 4 17418086603099482233
81228 2 17905315582939045131

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.38
1.73
1.29
0
1.07
0
-2.91
0
0
0
0
-0.27
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.474

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$