66520
  -OEChem-09042102163D

 18 18  0     0  0  0  0  0  0999 V2000
    0.5466    2.3995   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -2.4001   -0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    0.0006    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    0.0012    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.0007   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.0003   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    1.2079   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -1.2081   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    1.2080   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -1.2079   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075    0.0002    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -0.0004   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    2.1530    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -2.1449    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.2566   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -3.1243   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.9208    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    0.0020    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66520

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.08
12 0.63
13 0.15
14 0.15
15 0.45
16 0.45
17 0.45
18 0.5
2 -0.53
3 -0.53
4 -0.65
5 -0.57
6 0.09
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 8 9 10 11 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>
15

> <PUBCHEM_CONFORMER_ID>
000103D800000001

> <PUBCHEM_MMFF94_ENERGY>
35.5314

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411972568321508185
11206711 2 18336260172237758157
13380536 305 18338242677317036661
14993402 34 18408890662930012637
15310529 11 16732978738810267021
161256 15 18126851486425378718
16945 1 18410572890288199063
193761 8 17690000029215867621
20645476 183 17677344921058506014
21040471 1 18338797801739622926
23235685 24 18409449180561508887
2334 1 17978228593165654549
23402655 69 18195227942448327925
23463225 33 18261950739509821370
23552423 10 17973169430596633783
23559900 14 18342747317317919270
241688 4 17905615401862930225
2748010 2 18121498226703331167
5084963 1 18059864986101378115
528886 8 18411138047596477667
53812653 166 18270955752731755841

> <PUBCHEM_SHAPE_MULTIPOLES>
217.61
3.75
1.91
0.75
0.71
0
0.04
0
0.01
-0.05
-0.02
-0.45
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.244

> <PUBCHEM_SHAPE_VOLUME>
121

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$