439357
  -OEChem-06042102413D

 24 24  0     1  0  0  0  0  0999 V2000
    0.8627    0.8621   -0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -1.9663   -0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -1.7723    0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    0.9572   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    2.1941    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    0.5566    0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.2536    0.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2300   -0.7139    0.5587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2020   -0.0975    0.3804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5137    0.3601   -0.4915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4326    1.4435   -0.4613 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6239   -0.5701    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -1.9703    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -0.3038    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    0.4199    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.1048   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    2.1429   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -1.0472   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -1.2718    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -1.3222   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.3844    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.6305   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    3.0746    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    1.1706   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006B43D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.0534

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.968

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10517404258507423935
13024252 1 13623530130186223124
13380535 76 18266453209407708151
14128692 85 18042692873686382508
16945 1 18113887235011095861
193761 8 17761490691818283053
20871998 184 18341334482381335350
21040471 1 18118684314059240879
22802520 49 18127710235398555566
23235685 24 18337102359120559333
23552423 10 17967817158617071522
241688 4 17328020967087573057
2748010 2 18337950219971774109
369184 2 17023178301943771776
5084963 1 18187928455457762427
528886 8 18411410696399486371
6333449 129 18411412942957519440

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.55
1.97
0.8
1.95
0.03
0.01
-0.27
-0.07
-0.71
-0.07
-0.06
0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.211

> <PUBCHEM_SHAPE_VOLUME>
122.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
