78407
  -OEChem-10091911083D

 23 24  0     0  0  0  0  0  0999 V2000
    2.3823   -1.5938   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.6101    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.2225    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.2447   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -0.6431   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.6153    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    0.0621   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.8619   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.5305   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    1.7245    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -0.7925    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.2088    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546   -0.4644   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    0.9555   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -0.7743   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -1.8607   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    2.3885   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    2.7140    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -0.9101   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -1.1597    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -0.6360    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814    0.4057   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -1.3507   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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>
78407

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 0.56
12 0.45
13 0.06
16 0.15
17 0.15
18 0.15
2 -0.36
3 -0.57
4 -0.14
5 0.08
6 0.08
7 0.2
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 2 5 6 11 rings
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001324700000002

> <PUBCHEM_MMFF94_ENERGY>
26.9045

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342458144636317583
11471102 20 18410569604290214116
11471102 22 18410298020660011937
11543360 7 15792026558006070518
12032990 46 18338517439481364398
12251169 10 18273214222576735167
13296908 3 18334852775467580079
13581323 91 16200431381798836485
14144814 61 18202565077121869503
14251717 144 18411416232913303583
14252887 29 18343589520721752310
15375462 478 17918277541351877425
15501101 241 18408884061549681796
15775835 57 17346600798289499873
16945 1 18341039792164638836
17844478 74 18259701181479115244
200 152 18130777980751906999
20201158 50 18186239524188402763
20279233 1 17894911841003267643
20281407 28 17894635850647007403
20645477 70 18338507560951355191
20871998 22 18199755747608992950
21501925 9 18410570695407027433
23048698 100 17917994996643278721
23557571 272 16732975414801057668
2748010 2 18125427623658125060
77492 1 17561080341181421245

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.48
1.41
0.86
3.92
0.33
-0.1
-1.86
-1.16
-0.88
0.05
0.48
-0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.088

> <PUBCHEM_SHAPE_VOLUME>
138.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$