53223363
  -OEChem-04242409273D

 28 29  0     0  0  0  0  0  0999 V2000
    0.0626    0.9664   -2.3950 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -0.2849    1.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -2.8412    0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -2.0948   -1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    1.8055    0.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    0.4503   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    0.5612    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    0.1328    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -0.5251    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    0.6604   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    0.0251    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    0.5529   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    0.2353   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.3212    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.9447    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.9652    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.8541   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -0.3785    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.0330    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    0.7165   -2.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.1677   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -1.1246    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    1.1279    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    2.9711    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -0.6320    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -1.1878    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481    0.5819    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -3.7325    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223363

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.19
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 0.63
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.62
7 0.31
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 17 anion
6 5 7 9 14 15 16 rings
6 6 8 10 11 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032C1FC300000002

> <PUBCHEM_MMFF94_ENERGY>
65.8989

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18270125749958970906
11471102 22 18410852135828755960
11582403 64 16093672113977534460
12202030 40 17896043139462520147
12236239 1 17203603808948901056
12363563 72 16588312738980963369
12491281 212 16271643507150574944
13140716 1 18198614626670090024
13294875 104 12247401112204845700
13538477 17 16702006600305031301
13583140 156 18202283632864207473
14252887 29 18041290915067819771
14289901 80 18342733023028655873
14787075 74 16477929643789482365
14817 1 12406780068605617726
15219456 202 18260540095971350957
15309172 13 18339915021797297696
15501101 241 18334865999650798312
15775835 57 16845856805904585041
16945 1 18411412908465866788
18175812 5 17968085443490701484
18186145 218 18059851813832683904
19049666 15 17971743385484872605
19422 9 17132108069789983572
204376 136 18268702991014168824
20645477 70 18270102518744455271
21756936 100 17485931040874784944
22079108 93 17772467034741284225
23402539 116 16878213238413288731
23557571 272 17386006126650239581
23559900 14 17023734594935540434
2748010 2 17822284626954094495
276578 36 17775007907481703274
31174 14 18337956692513973458
3286 77 18337116644118664363
4340502 62 18130798910069946907
458136 41 18411423942521797302
474 4 17343480483232999272
633830 44 17845661472458357980
77492 1 17203314624579688612
81228 2 17168708492913227261
8272917 22 18059300864028040905
9999458 23 18341342183589947788

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
6.63
1.92
1.58
4.14
1.16
-0.68
-0.44
3.36
-2.25
0.03
1.34
-0.29
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.654

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$