22081817
  -OEChem-04262414513D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.5923    0.0531   -0.0700 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    0.7166    1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    1.1381   -1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -1.0621   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.0863   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.6158    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.6365   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    1.4907   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.1072    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -2.0201    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    2.1929   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    1.5024    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.0317   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -2.7223   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    2.3736   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   -0.5726    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -2.6018    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    3.2795   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    2.0682    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -2.6369   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -3.8086   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    2.6551   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    2.3076    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    3.3741    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -1.1890    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283   -1.1958   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    0.1467    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    0.9844    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22081817

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.14
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
28 0.5
3 -0.65
4 -0.65
7 -0.01
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 10 13 14 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0150F11900000001

> <PUBCHEM_MMFF94_ENERGY>
82.4675

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18343579646824021680
10967382 1 18338515377733395444
11132069 177 18412537696123898936
11471102 20 18410568492204985765
13140716 1 18338517563972015266
13172582 1 18410298029234102754
13380535 76 18267301113303755758
14790565 3 18266763332233845996
15196674 1 18410572915704691940
15309172 13 18410863152604499715
16945 1 18410856521222493244
18186145 218 18342744013549259772
193761 8 17690278210100439742
19591789 44 18409734001402710718
200 152 18131059468418425127
20510252 161 18272366443530651792
21501502 16 18122624126494304694
21524375 3 18410574028249401806
22721475 48 18410017628141835668
2334 1 18122343755329366302
23402539 116 18271794744338328382
23419403 2 15954063613430607984
23463225 33 18408038511754641570
23493267 7 17458625566777101456
23559900 14 18270693086371915500
238 59 17902468750066366525
25 1 18190449477012463677
2748010 2 18194966468295030838
2897 32 18410011009507542340
335352 9 18338515231593705532
528886 8 18339356469800567346
54173680 148 18265334095866022658
589210 1 17834114139212740666
63268167 104 18340484478520469555
81228 2 17689148332742982738
8809292 202 18260270780047250442

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
4.93
2.81
0.75
0.24
0.34
-0.08
-0.14
-0.1
0.19
0.07
-0.37
-0.12
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.588

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$