8434
  -OEChem-04232423293D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.1095   -0.3549    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -0.7259   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    1.9102    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.3608    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.3441   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.9877    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    0.7414    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199   -0.1093   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.9788   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -1.3531    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -1.4348   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    2.4003   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.7872    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    0.4641    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.4636   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    1.7543   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -2.4050    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -1.2838   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -2.0266   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -2.0261    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    0.0798   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8434

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.08
13 0.15
14 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.63
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000020F200000001

> <PUBCHEM_MMFF94_ENERGY>
27.4307

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12107786310962638246
11471102 20 18410006676070014117
11769659 78 18408600340362889523
11806522 49 18408885156961312982
12032990 46 18341616975708276766
13690532 89 18408039594155153818
14251717 144 18339358668924283439
14252887 29 17846506923922350294
14325111 11 18410856563940304449
14993402 34 15213301936709009050
15477762 27 18410294718020234190
15757776 16 18186796972130553186
16945 1 18410575097817006146
18186145 218 17313096484542464525
200 152 18201710752634985813
20201158 50 18334296474350711115
20645477 70 18411414021311283383
20871998 22 18200604596128631895
21501502 16 18336270037329237113
21501925 9 18408876335298810850
22959321 4 18410856611443212721
23402539 116 18261384546676620047
23402655 69 18409445869416166901
25610 137 18410014377025698381
2748010 2 18196932158777923214
2871803 45 18334007302971953943
581208 293 18338513152729320057
8809292 202 18187369877976675787

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.71
1.62
0.59
3.56
0.25
0
-2.68
0
0.2
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.935

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$