54683147
  -OEChem-04182412163D

 26 28  0     0  0  0  0  0  0999 V2000
    0.7836   -2.3512   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.2763   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    2.5332   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    2.4910    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688    0.0908    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -3.4638    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -0.0980    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.3054    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    0.1130   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.0987   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    0.0634   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -1.1238   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.3189   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -1.1004    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -2.3986   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    1.3138    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    0.1067    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.1851    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -0.0588    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.2659    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -2.0376    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -2.1576   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    3.2344   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    2.2901    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761   -0.8319    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    0.8218    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54683147

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 0.09
11 0.05
12 0.08
13 0.08
14 -0.15
15 0.63
16 0.08
17 0.08
18 -0.15
19 0.09
2 -0.23
20 0.71
21 0.15
22 0.15
23 0.45
24 0.45
25 0.45
26 0.45
3 -0.53
4 -0.53
5 -0.53
6 -0.57
7 -0.53
8 -0.57
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
6 1 9 10 11 12 15 rings
6 2 11 12 18 19 20 rings
6 9 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
110

> <PUBCHEM_CONFORMER_ID>
0342660B00000001

> <PUBCHEM_MMFF94_ENERGY>
64.3899

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.737

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198318824331398432
10411042 1 17329711436378192242
10608611 8 18411135835762400536
10616163 171 18194968671755704574
10967382 1 18410855455843795974
11132069 177 18341044211538163464
11578080 2 16771252871728056234
12173636 292 18410852187532024141
12390115 104 18200049347078179864
12403260 363 18410846638275904818
13140716 1 18337667650174133090
13380535 76 18412826880287714286
13583140 156 17022892463143209929
138480 1 17545882629190331843
14787075 74 18272647987294962277
14790565 3 18412271614616672833
15042514 8 18264774440226571907
15196674 1 18338799025736698021
15309172 13 18410864226435981577
15442244 35 18337668612431449450
15536298 74 18342739581148213598
16945 1 18338799017194470054
1813 80 16807005430443387722
18186145 218 18200884963082680296
193761 8 17762338415520597191
19591789 44 18410857650746456403
20510252 161 18343866589193866993
21267235 1 18410583880772107266
21501502 16 18266174114286030094
21524375 3 18333733485505200658
23227448 37 18341049730539509942
2334 1 18410855464676460105
23402539 116 18342729745599473911
23463225 33 18335700520544640168
23557571 272 18053959612681619142
23559900 14 18272088241667030566
238 59 17323196387670015181
2748010 2 18409455760678292159
335352 9 18410573972752021758
350125 39 18410014295115559529
352729 6 18411423942137065142
43471831 8 18263642866451484539
5104073 3 18337954596553791240
54173680 148 18193559093121788434
58051976 378 18341610369636937141
6333272 397 18409729551678993866
69090 78 18411979178302628199
7097593 13 18042666344222632538
7364860 26 17979918207203465391
9709674 26 18342462568869799326
9981440 41 17395860225412249056

> <PUBCHEM_SHAPE_MULTIPOLES>
364.64
7.26
2.97
0.58
2.15
0.81
0
-2.59
-0.01
-0.76
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.482

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$