586292
  -OEChem-10271506213D

 27 28  0     1  0  0  0  0  0999 V2000
    1.0255   -1.8424    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    0.4222    0.7749 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5443    0.3785   -0.5333 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1378   -0.9742    0.8251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2684    1.5386    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -1.0509   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.3939   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -1.0771    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -0.0196   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.4112   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.1801   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.5136    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.4956   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -1.3367    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.5186    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    1.5257    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -1.4348   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.1580    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    1.7561   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    2.0462    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -2.0786    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    1.3369    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    1.2716   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    2.4254   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -1.2312   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    0.2471   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.3336   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
586292

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
4
6
9
1
7
11
12
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.14
21 0.15
4 0.42
6 0.28
7 0.14
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 2 3 4 6 rings
6 2 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0008F23400000002

> <PUBCHEM_MMFF94_ENERGY>
15.495

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12243516722223253538
12897270 3 18410015467609703676
14128692 85 18127971914691462222
16945 1 18335146340798496762
18185500 45 17760931736078978114
20653085 51 17096380586375893252
20820808 20 18261107500016932761
21040471 1 18336538438435827578
23235685 24 18261386814482720845
23552423 10 18265614286467819411
241688 4 17543348259256602642
2748010 2 17691399037603537097
29004967 10 14189283829526095506
353137 74 18409171008362219593
4369600 1 18270956955074678777
5084963 1 18337104549590615137
528886 8 18337673134462072545

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.72
1.75
0.97
1.21
0.02
0.06
-0.34
-1.6
-0.52
0.15
0.01
-0.1
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.938

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
