69592102
  -OEChem-04262400063D

 26 27  0     0  0  0  0  0  0999 V2000
   -6.1574    0.1423    0.0047 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.3517    0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611    2.7404    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.1899    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.2081    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.8674   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -0.8868   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -0.9748    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    1.3385   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -0.9909    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332    1.3225   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -2.0545   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    0.1578    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -1.9860   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -0.7501   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.3786    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    1.6807    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    1.1976    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -1.8811   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -1.8864    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    2.2555   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -3.0175   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -1.8957    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    2.2164   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -2.8941   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -0.6876   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  2 16  1  0  0  0  0
  3 17  3  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  3  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69592102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 -0.15
16 0.38
17 0.48
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.56
4 0.03
5 -0.18
6 0.34
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 6 12 14 15 16 rings
6 4 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0425E42600000001

> <PUBCHEM_MMFF94_ENERGY>
40.5394

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260263032590815189
10608611 8 18408321064678388292
10912923 1 17846500318547368771
11287383 113 18409449189304567267
11405975 8 18336265630697917203
11615757 297 17846782896771492427
12107183 9 17547857352199886139
12403259 415 18114460072343411717
12616971 3 18060129925385635663
12730499 353 18409739482113017178
12769317 202 18200867500305500008
13081056 2 18408322168158052748
13167823 11 18413105035413058167
13533116 47 17240756229758501299
13955234 65 18411699859932607938
14251732 16 18338519746290330459
14341114 176 18409455786464004577
14528608 73 18341895224863679588
15196674 1 18410012147605115489
15342168 16 18189899893229629660
15375358 24 18334296474266308595
15961568 22 17676491691772861988
16079462 125 17895181204509898549
17834072 33 18342736317068170191
17844677 252 18340494365524953625
18186145 218 17822007571277269654
19433438 28 18040436564267838601
200 152 18060134302474248587
20645477 56 18187366515185587519
20645477 70 18271808969423233862
21065198 57 18337391534926217375
21267235 1 18339651044243258662
21452121 103 18410284822990447976
21652331 79 18410855473092581309
23402539 116 18409724029194959919
23402655 69 18343865506967414766
23557571 272 17386005022822487557
23559900 14 18266736879234416178
239999 70 18271530806151307462
245318 6 16955082458892334836
312423 11 17631748062264145706
34797466 226 17988934387377065605
3545911 37 18335423464936244452
4214541 1 18337391526663129037
449060 50 18409448098287857077
474 4 17895481422549808820
5104073 3 18334298639093012465
5281201 14 18340492153706181462
5374978 207 18334010575351645466
542803 24 17561085791568707835
633830 44 18410005511875764911
77779 3 18410857637877190339
90127 26 18261682480194784537
9709674 26 18338242569969812607
9971528 1 17822013099084556100
9999458 23 18408323281472733822

> <PUBCHEM_SHAPE_MULTIPOLES>
332.62
12.65
2.12
0.64
6.54
0.64
0
2.86
-0.16
-3.06
-0.01
0.06
-0.01
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.816

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$