5353329
  -OEChem-04262423003D

 20 20  0     1  0  0  0  0  0999 V2000
    2.4524   -1.7002   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    0.8659   -1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.7816   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -0.3185    0.3848 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8311    0.7104   -0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -0.1199    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -1.1011   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    1.2144    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -1.5965    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.8415   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    1.5601    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.5451    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.1075   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.9825    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -2.2382   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -1.4681    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -2.1179    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    2.5618    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    0.4492    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    1.8057   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353329

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
6
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.56
11 -0.14
12 0.56
13 0.15
14 0.15
18 0.15
19 0.36
2 -0.3
20 0.4
3 -0.57
4 -0.48
5 -0.45
6 0.1
7 -0.14
8 -0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 6 7 8 10 11 12 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>
0051AF7100000001

> <PUBCHEM_MMFF94_ENERGY>
29.0645

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18114449128766578855
12716758 59 18113620036806474595
12897270 3 18413394232714190360
12932764 1 17749395827737135691
14325111 11 18410859896992980472
15219456 202 18409452487802455787
16945 1 18131069372206899120
17844478 74 18188502396585922275
19973954 147 18410017649679975729
20201158 50 18411699885074144074
23402655 69 18271232838695105693
23552423 10 18334869298370479914
25 1 18048027481230490381
2748010 2 18412270536036062214
29004967 10 18342183288336053058
3248919 1 18342172245853828665
5084963 1 18189620621143581289
528886 8 18343019995041201024
63268167 104 18272374169759624482

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
4.58
1.71
0.87
0.56
0.26
-0.18
0.07
-0.52
-0.18
0.04
0.52
-0.1
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.969

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$