5706877
  -OEChem-05042417063D

 33 34  0     0  0  0  0  0  0999 V2000
    2.5034    1.6258   -0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378   -1.1629   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -2.4413    0.1677 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2671   -1.8245    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -0.5575   -0.3096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    2.0602   -0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -1.5396    0.2264 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7029   -0.2006    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2868   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -0.0506   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    0.9519    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -0.4410   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.8677   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    0.0724   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.2681    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504   -0.3660   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    1.0496    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    1.7698    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169    0.9527    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174   -0.5855    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -1.4669   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -1.5225   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -1.8969   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    1.0982    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    1.9512    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    2.0854    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983    0.6769    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.4696   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819    1.4063    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    2.7968    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4270    0.2456   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3268   -0.2980    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664   -1.3589   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  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 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5706877

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
7
33
9
27
15
21
22
18
14
4
12
20
11
24
29
23
2
26
19
13
16
28
17
6
32
3
30
10
31
5
8
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.02
10 0.1
11 0.11
12 -0.11
13 -0.15
14 -0.05
15 -0.15
16 0.08
17 0.18
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 -0.6
6 -0.41
7 0.96
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 5 donor
1 6 acceptor
5 1 6 8 9 11 rings
6 10 13 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0057147D00000001

> <PUBCHEM_MMFF94_ENERGY>
63.0776

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411701006662176956
10411042 1 18192710039467228986
10595046 47 18412826914842390993
10912923 1 18272656735900751409
11724838 91 18343017834751746438
12107183 9 17763466114749751145
12166972 35 18412830195997555912
12236239 1 18342176652527197497
12596602 18 18411981342960676281
12916748 109 18202007628831819285
13073987 5 18413107234246136921
13167372 99 18342462495950313737
13167823 11 18412261714268246727
13533116 47 18409446977212027427
13785724 45 17694226569405151262
13914758 101 17604140446921051149
14251732 16 18341331175530551043
14251764 18 18408039611524602304
14341114 176 18410579478451572031
15196674 1 18411983529178540453
15250474 111 18272075132673197247
17492 89 18198908002537544966
17834072 33 18411417310807527087
17844677 252 18410299073164622981
17857418 61 18411133641234513887
1813 80 17022906722598118044
18222031 100 16226051084683411638
19377110 9 18059867151318868243
19489759 90 15791725309432413421
20645477 70 18411702050276134382
21065198 48 18412548682460545825
21267235 1 18412551985221883190
22224240 67 18260823852546432312
23402539 116 18341890788811361301
23536379 177 18410856551556263897
23559900 14 18336541737735679993
3004659 81 18341054042924038686
314173 85 16298387946221990781
3421961 26 18265048038665726378
34797466 226 17060346261491692332
351380 180 18408605863886199369
3545911 37 18409730689950841828
4073 2 17968663829799496450
4214541 1 18411137992110120829
4325135 7 18343865541485382845
5104073 3 18412549786414704753
542803 24 17561366170975414505
67856867 119 18339360893643808181
7495541 125 17846775239198088737
77779 3 18411139121438476389
8272917 22 18411421696517769206
9971528 1 17822014202896620812

> <PUBCHEM_SHAPE_MULTIPOLES>
373.17
17.11
1.9
0.67
8.56
0.16
0.01
1.34
1.46
-1.7
0.18
0.01
-0.04
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.469

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$