22416276
  -OEChem-04272400193D

 25 27  0     0  0  0  0  0  0999 V2000
    0.8082   -1.7276    0.2502 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    0.0551   -0.0038 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    2.0310   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -0.2468    0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.4643   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.8997    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.8680   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.1710    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    1.3171   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -1.4525    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    0.9875    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.2534   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    0.7684   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.6086    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    1.0637    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -1.1771   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -0.0185    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    2.3831   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -2.5174    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    1.8355    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -2.1653   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    1.4117   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340   -1.0221    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    1.9610    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -2.0175   -0.7935 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 17  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22416276

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.09
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.19
5 0.09
6 0.1
7 0.54
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 1 4 5 6 7 rings
6 5 6 9 10 13 14 rings
6 8 11 12 15 16 17 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01560B9400000001

> <PUBCHEM_MMFF94_ENERGY>
52.4806

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.359

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342452668701020031
10616163 171 18343021141829877655
11132069 177 18412539899457907040
11401426 45 18410852178825901696
11471102 20 18334857221207085212
11806522 49 18410853308370833967
12107183 9 17692535511482388787
12236239 1 18272652346470535371
13167823 11 18413388743519347174
14251717 144 18408603660641706058
15196674 1 18410856563940064107
15242433 33 18411138047517421383
15442244 35 18339644425835539280
15536298 74 18342458140758088058
17834072 33 18341330067170506407
1813 80 17676496003650156916
18186145 218 17821725039912657978
18522853 276 18342175565984952097
19422 9 18413671305391653126
200 152 18272366486527361847
20279233 1 16443067196547460131
20645477 70 18410292471736838958
21267235 1 18411428292854416523
21421861 104 17753327574033629538
221490 88 18191030212193537419
23402539 116 18272926141708247399
23402655 69 18411417301990641868
23463225 33 18409730642874922174
23557571 272 14836137536943514017
23559900 14 18129939096002922528
26918003 58 18040155123466237339
2871803 45 18261107444171756446
29717793 49 18060700559125096893
300161 21 18341323457205301204
34797466 226 16845297189136201736
3545911 37 18411420622026741783
42 15 18409731754949620431
4214541 1 18412263904717320481
474 4 18041565840103527860
4990 188 18060147526773342926
5104073 3 18411701010550930723
537710 114 18411141346426870440
542803 24 16370728123216735655
602551 16 15912751908011747974
69090 78 18413669118989717782
7495541 125 16271636897043042755
77779 3 18412546513343682282
9709674 26 18413114965256296126
9981440 41 17401762424497976312

> <PUBCHEM_SHAPE_MULTIPOLES>
335.58
10.01
1.72
0.67
2.94
0.01
0.01
0.12
-0.03
-0.53
-0.02
0.07
0.02
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.843

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$