54676489
  -OEChem-04252421083D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.1799   -1.0682   -0.6568 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -2.0484    1.6937 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -3.1440   -0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250    0.1627    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    0.8132    0.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    1.0719   -0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    3.8277    0.5228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    0.4507    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -0.8593   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    0.5890   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816    1.2923   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -1.8731   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    0.5047   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -1.5284   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573   -0.1158    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -0.5177    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.9787   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    2.6924    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -1.0664    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.4304   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -0.5924    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    1.7815    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    2.0700   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -2.2549   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -0.8878    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    1.7742   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    0.7991   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -1.0198    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -3.7166   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  3  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676489

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
25
20
19
16
10
13
22
9
14
3
8
26
12
18
5
2
27
17
23
7
11
15
21
24
4
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.12
11 0.02
12 0.12
13 0.1
14 -0.14
15 0.62
16 -0.15
17 -0.15
18 0.54
19 0.19
2 -0.19
20 -0.15
21 -0.15
22 0.37
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
4 -0.57
5 -0.49
6 -0.58
7 -0.56
8 0.06
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
5 1 8 9 10 11 rings
6 13 16 17 19 20 21 rings
6 5 8 9 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
26

> <PUBCHEM_CONFORMER_ID>
03424C0900000001

> <PUBCHEM_MMFF94_ENERGY>
57.7816

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339078293454120887
10616163 171 18411139151783400662
11045515 52 17967531285214652965
11578080 2 17970884834518860796
12107183 9 17685489845788878224
12236239 1 18187088364323692564
12553582 1 18412537738825684502
12633257 1 17989215840810355193
12788726 201 18410301276451262712
13004483 165 18334851697431301813
13140716 1 18272086166485592113
13167823 11 18333452053783981670
13533116 47 18113900438273450506
13862211 1 18341894117326690991
14178342 30 18120924011383313930
15042514 8 18412831304378270855
15375462 189 18333732454913204368
15537594 2 18260552242408292274
17492 89 18263643961895186786
17804303 29 18201440328387613993
1813 80 17676778595192075870
18222031 100 18130219471219741261
19784866 135 18411411783015890553
200 152 18113901571833599372
20510252 161 18129385903682558040
20645477 70 15574708063775762888
21033648 29 15985101877600577554
21250096 35 18409445929181614471
21267235 1 18337120032847698399
22950370 63 18337112357809679699
2297311 6 18272665532125856884
23366157 5 17904199583369825549
23402539 116 18202561778988004109
23557571 272 17774174413307201964
23559900 14 18059581325529944716
3004659 81 18259985981240417894
312423 11 18114473241045183924
3178227 256 18337971068956202979
335352 9 18341335574231313661
351380 3 18261111880952367410
4409770 3 18263352608741569941
5104073 3 18200038490017644827
559249 180 18115581539527324530
90316 7 18413108351096136137

> <PUBCHEM_SHAPE_MULTIPOLES>
402.06
11.17
2.79
0.95
4.8
1.38
0.11
-3.91
1.23
-1.79
0.32
0.9
-0.24
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.828

> <PUBCHEM_SHAPE_VOLUME>
219.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$