5463800
  -OEChem-04192419213D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.0786    0.7137    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    1.3649    1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    1.4907   -1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    0.1005   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -1.0080   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.1231   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    1.3999   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -0.7844    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -2.3074    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -1.4211   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    0.5135    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -2.5111   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.6036   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.9684   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    2.2785   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048   -1.6311    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -3.1745    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -1.5959   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -3.5213   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    2.6166   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -0.1496    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    2.0992    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463800

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.63
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.45
22 0.5
3 -0.57
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00535EF800000001

> <PUBCHEM_MMFF94_ENERGY>
46.4238

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18191302685298636157
10967382 1 18410575058951323431
10980938 120 18411136909772905633
11471102 20 18194116326958509381
13140716 1 18410572868666209115
13380535 21 18339374027569032883
13380535 76 18409445899185681530
13897977 150 18410571782223618421
14648413 74 18119813499795536529
15775835 57 18343304772895280233
16945 1 18195244644499448791
17990270 104 18050286960044890963
193761 8 17978229353042868389
20510252 161 17982176921908962904
20559304 39 18194965140886587170
20645476 183 17824273806755404070
20645477 70 18268706113776997143
21501502 16 18196094339665897249
21524375 3 18411979174060473382
22802520 49 18056501632030769446
2334 1 18410575136382424291
23463225 33 18334289838562675314
23493267 7 17749963266026158130
23552423 10 18264772060582067999
241688 4 17113540316199935330
2748010 2 18410019852929834679
3071541 158 18047475521850394774
449060 62 18411707556313184465
528886 8 18410571820630371881
53812653 166 18272083941576553465
7364860 26 18199466571803483942
81228 2 17763741396484230554

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.62
2.43
0.74
2.25
1.04
0.03
-2.1
0.01
-1.04
-0.02
-0.38
-0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.266

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$