61021
  -OEChem-04262413513D

 28 28  0     0  0  0  0  0  0999 V2000
   -1.1879    1.1884    0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -1.1944    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    1.1944    0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.1884    0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.0034   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.6564   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.6564   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    0.0035   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -0.0057    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069    3.1724   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -3.1724   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    0.0058    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.0029   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    1.4338   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -1.4337   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    0.0027   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    0.8863   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -0.8988   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -0.0065    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    3.6163   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    3.6118   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    3.4509    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -3.6162   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -3.6116   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -3.4510    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.0066    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.8864   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.8988   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61021

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
2 -0.56
3 -0.56
4 -0.56
5 0.56
6 0.56
7 0.56
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <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>
0000EE5D00000001

> <PUBCHEM_MMFF94_ENERGY>
28.0095

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.44

> <PUBCHEM_SHAPE_FINGERPRINT>
14251717 144 18411414042812175215
161256 15 17981338789079578079
16945 1 18410575084663078913
193761 8 17689998938125369389
19973954 147 17690277531358586870
20511035 2 17769936001987152396
20645476 183 17750533925583350646
21501502 16 17762338015735230333
23402539 116 18271794740169961630
23419403 2 15592645345256017981
23552423 10 17831588573788628775
241688 4 17977954479499177905
2748010 2 18410856563934756973
66348 1 18410573989446418505

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.41
3.32
0.65
0
0
-0.03
0
0.29
0
-0.28
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.576

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$