5371802
  -OEChem-09042102143D

 21 21  0     0  0  0  0  0  0999 V2000
   -4.7537    0.5532    0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.2034    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.3517   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    1.2465   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -1.1174    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    0.9690   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -1.3949    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.5005    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.6410   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.2363    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -0.2041   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    2.2793   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.9385    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    1.8109   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -2.4305    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -0.3142   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    1.4077   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.6399    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.6600   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2610    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -1.2525   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5371802

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.14
11 0.5
12 0.15
13 0.15
14 0.15
15 0.15
19 0.15
2 -0.14
20 0.15
21 0.06
3 0.03
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051F79A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.69

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409168805059554622
11062470 55 18060419122829393721
11471102 20 18410007723783539007
12346645 6 18272371945072398014
12932764 1 16916771964617152751
13380535 76 18410012160553860107
13922767 16 18341328967627470481
14144814 61 18412827958603645219
14325111 11 18410856594395238311
14993402 34 17846499244272580428
15775835 57 18343864441593803901
20201158 50 18333452036377252779
20279233 1 17676493843498053379
20645477 70 18339357453512167215
20871998 22 18053664672919677494
23402539 116 16559028281556585253
23402655 69 18342170034505015901
449060 62 18411702084419178938
528886 8 18411414042421765498
53655031 270 18413107243046990040
53812653 166 18340763831946866392

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.42
1.24
0.62
5.81
0.13
-0.01
-1.43
0.56
-0.59
-0.01
-0.03
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.149

> <PUBCHEM_SHAPE_VOLUME>
127.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$