5360681
  -OEChem-04232411433D

 29 31  0     0  0  0  0  0  0999 V2000
    6.3360    0.8562    0.0009 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -0.7934   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -2.0005    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -0.4403   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -0.6796    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.0314   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.8578    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245   -0.3246    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.3755   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    2.0170    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    1.0357    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    0.9875   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9035    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    1.4029   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    0.4574    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    1.0383   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    2.4188   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -2.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063   -1.0764    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -1.7979   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    3.0679    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    1.3407    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -2.3830    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    1.7699   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.6393    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    2.4622   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360681

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 0.15
2 -0.6
20 0.15
21 0.06
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
4 0.03
5 -0.01
6 0.18
7 -0.05
8 -0.15
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 2 donor
1 3 acceptor
5 3 4 5 6 9 rings
6 11 14 15 16 17 18 rings
6 4 6 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0051CC2900000001

> <PUBCHEM_MMFF94_ENERGY>
64.6441

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18408321077563322653
10411042 1 17906172103505092723
10595046 47 18337389439208919830
11315181 36 18040998483244479612
11405975 8 18407757036698939914
11595378 159 17096072611308956876
12107183 9 17760363293036465554
12236239 1 17967531268018224842
12390115 104 18129114325117638505
12596602 18 17095526214069609713
12916748 109 18335989700692712467
13073987 5 18335421240148687474
13167823 11 18408319995173951106
14341114 176 18410299094633976844
14508225 48 18125143078317900703
15042514 8 18265057015173976107
15196674 1 18410855447248554148
15501527 16 18411984641770008737
17834072 33 18341891904811839534
17844677 252 18337962284672065104
1813 80 16660368056406688934
200 152 17489585662673917987
20281389 69 18260546705968568324
20645477 56 18410012130789262657
20645477 70 17274832294522167374
21065198 57 18410575115060445226
21267235 1 18409456898660165083
23402539 116 18342450440039923821
23402655 69 18411981373563569078
23557571 272 18271814539721133269
23559900 14 18343578568665807208
245318 6 16737783794157072708
300161 21 18411975867162274970
3004659 81 18337112264175214254
34797466 226 17774450476809495604
351380 180 18412543206234747133
3545911 37 18412546513554691856
4073 2 18041003985915634090
4214541 1 18410855460128200772
441001 317 18412262843739020737
474 4 17676211311653445572
5104073 3 18408322176805964946
542803 24 17489590047545299050
59755656 520 17095524002187813338
633830 44 17894350007952489226
77779 3 18410293622845739142
90127 26 18335150769152391746
9709674 26 18413113852743799943

> <PUBCHEM_SHAPE_MULTIPOLES>
353.2
13.74
1.88
0.6
8.61
0.01
0
-3.85
0
-1.15
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.37

> <PUBCHEM_SHAPE_VOLUME>
191.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$