74279
  -OEChem-10271500333D

 32 32  0     0  0  0  0  0  0999 V2000
    1.2158   -0.7742    0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    0.9304   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.2645    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.0305    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -1.2976   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.4428    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.8892   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -0.5938   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.0714   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    1.9224    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -1.5928    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    3.1573   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    0.7528    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -0.8906    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -2.2818   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -1.4115   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.4162    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    0.5664    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -1.6891   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.0014   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -1.5218    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -0.2372   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -1.8724   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.1901   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    2.2491    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    1.5776    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -1.8440   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -0.8444    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -2.4847    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    3.9493   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    2.9212   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    3.5353   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
2 -0.56
3 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
0001222700000001

> <PUBCHEM_MMFF94_ENERGY>
23.2623

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.267

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17976256060536492780
12423570 1 15470367622249581057
13024252 1 17097225934418116450
14128692 85 18059568130915612071
14817 1 16029773823787890345
14993402 34 18343026562062196207
15219459 52 18343020042407394303
16945 1 18266457792100727265
20361792 2 18410285878935496910
20711985 344 17974553707362080912
207724 885 18341894073807487491
20871998 184 17908147581589776124
21339142 126 18123182407982039298
22344851 262 18057892350957159251
23552423 10 18126281076240293335
2748010 2 18266722624301043452
305870 269 18122908899774160252
3250762 1 17826526753098978370
5084963 1 18201717362484347595
68250623 7 18196380444501516239
68419 9 17487925472940425555
7364860 26 18200028598175237440
81228 2 17976265638424274192

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.01
2.48
1.12
0.64
2.58
0.06
-2.22
0.19
2.01
-0.65
-0.47
-0.04
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.479

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
