71562429
  -OEChem-04192409463D

 28 29  0     0  0  0  0  0  0999 V2000
    4.2320    2.3857   -0.6358 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -2.1272    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.7444    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -0.9636   -0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    0.7520    0.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -0.0332   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -0.1223   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -1.1365    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -1.0474   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.1566   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -0.1934   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.0772   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -1.0499    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.2431   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.6934    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    0.1399    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411   -0.2002   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    0.8358    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -2.0666    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -1.7324   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    2.0264   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -1.7946   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.4171    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443    0.2136    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -2.8635    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228    1.6278    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920   -0.1082    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987    1.0937   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71562429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
4
7
8
12
14
5
2
15
11
10
16
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 0.09
12 -0.15
13 0.08
14 0.19
15 0.16
16 -0.15
17 0.63
18 0.28
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.43
4 -0.57
5 -0.62
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 4 acceptor
1 5 acceptor
6 5 7 9 11 12 15 rings
6 6 8 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0443F4BD00000001

> <PUBCHEM_MMFF94_ENERGY>
53.3217

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131343129396599271
10912923 1 18342737438175914595
11401426 45 17203604870464978659
11471102 20 18259700116880866694
12107183 9 17762900965794160345
12236239 1 18272368685476770846
12596602 18 18259992574310649497
12616971 3 18412260619167448983
12670546 56 18187357719045209525
13167372 99 18339646621023270353
13167823 11 18410007745501462167
13533116 47 18041280971897029442
13760787 19 18341051912230103742
13760787 5 18410851062551142863
13785724 45 17764031268101503310
13955234 65 18187361043782251432
14251764 75 16447596257158551436
15342168 16 17678465375221091892
17834072 33 18409727404422355151
1813 80 18192718848170781862
18186145 218 17603860109197959682
18785283 64 16372713965955797917
19026448 4 17385720296761281063
19026448 5 18412542132756641335
19784866 9 18271527503194472907
200 152 18411132532874280859
20281389 69 18342459219222667337
20645477 70 18260825982296576314
21267235 1 18338804420812000090
212847 35 18202565068363344489
2255824 54 18334293167874733010
23048698 100 18408604768706156866
23402539 116 17346590868504524573
23402655 69 18341332292338164140
23557571 272 16128105450815311336
23559900 14 18113902680225202018
26918003 58 18113900463515662170
300161 21 18272929435948202137
3004659 81 18272937098607591254
34797466 226 15267059306807059305
34934 24 18129659832929126636
4072396 5 17775000137980985575
42 15 18410572859880828931
4340502 62 17822015328230780475
474 4 18116433846292657188
5104073 3 18412260670533165827
522135 26 18333449837796965822
5281201 14 17676482822421925188
5374978 207 17988638584431432616
542803 24 18341896303021854909
573450 72 18059848467979235823
633830 44 18341617001362237783
77779 3 18335138708757630287
8272917 22 18410579448561296590

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
11.56
1.63
0.92
8.06
0.15
0.03
1.49
-1.73
-1.83
0.08
0.18
-0.1
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
740

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$