6553885
  -OEChem-10012103333D

 29 29  0     1  0  0  0  0  0999 V2000
    0.1615    1.4433   -1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.2095    0.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1850   -0.0614   -0.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0340    1.1396    0.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4551    1.0961    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -1.3646   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -1.4015    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -0.2026    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -0.1125    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.2712    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -0.5980   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -0.4007    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1166   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    1.9519    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    2.0419    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    0.9996    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -2.3264    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -1.2739   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.2004   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.6617    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    0.8303    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.9154   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -0.2899    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    1.7062   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    1.2968    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -0.3724    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.2607    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.5836   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -0.9217   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6553885

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
2 0.14
24 0.4
28 0.15
29 0.15
4 0.28
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0064011D00000001

> <PUBCHEM_MMFF94_ENERGY>
18.8684

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409731755276700595
10857977 72 18410849975460212792
11062470 55 16630526249961343587
12032990 46 18341341045487041299
12932764 1 14692560009963839474
13024252 1 15213295283725325424
14128692 85 18264497345857325703
14325111 11 18202001001749860249
14993402 34 18187937178578467383
15219456 202 17775564209094788594
15310529 11 16370443362690322175
16945 1 18410575080500038979
19026448 5 16008751307862771243
20201158 50 17917993867183184054
20645464 45 18060409218840648138
20645476 183 17604442884752470566
20653091 64 17753326770668918826
21040471 1 18267024951238162770
23235685 24 18411980252297490931
23402539 116 18200576056065486654
23402655 69 18124296239743138653
23552423 10 17826517952726383999
2748010 2 18121503445062352103
369184 2 16702301243435187067
5084963 1 18116999884089719578

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.72
1.39
1.01
0.63
0.06
-0.13
0.25
0.7
0.24
-0.12
-0.61
-0.16
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.973

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$