21179876
  -OEChem-04262411513D

 32 33  0     0  0  0  0  0  0999 V2000
   -4.9709    1.5349   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -0.7065    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -2.4906   -0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.6202    0.6389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -0.3237    0.6453 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1909   -0.7101   -0.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207   -0.0582   -0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.2873    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    0.1351    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -0.3753   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.2753    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -1.0321    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -0.3224   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    0.9440    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -1.3635   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -0.7725    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    1.5578    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    1.1049   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    2.0064   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -1.3107   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    2.3074    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -1.8275    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -1.8126    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    1.7361    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -2.3954   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    1.5247    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    2.2842   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    3.0492   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -1.6668   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430   -0.2094   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4537   -0.4326    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316   -1.3353    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21179876

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 0.03
14 -0.15
15 -0.15
16 -0.14
17 -0.14
18 0.54
19 -0.14
2 -0.65
20 0.71
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.36
31 0.36
32 0.5
4 -0.46
5 -0.49
6 -0.51
7 -0.71
8 0.1
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
01432DE400000003

> <PUBCHEM_MMFF94_ENERGY>
75.866

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18334296461792629340
11089746 13 13551474791349166502
11315181 36 18272373070248367072
11524674 6 16630529561687571959
11719270 70 18343297030066946806
12091667 2 17967256390216750000
12107183 9 17542780915535709720
12166972 35 17894916256367227156
12236239 1 17385440994816502104
12616971 3 14836118879769181752
13167823 11 18411416202553100830
13288520 33 18412263948020200453
13668630 136 17561370586460465998
1420 363 17989209248362466406
14251718 22 18408605855596633300
14350574 20 18342459253065012024
15196674 1 18410291406368164921
15961568 22 17750233772105847124
17834072 33 18335422382958030748
17844677 252 18412832394983686745
18681886 176 18411696617511497288
18927931 339 18335707156717791359
19489759 90 18040715861463963128
200 152 17917711284015091104
20645477 70 18272937090054885238
21054139 6 18186517726685260298
21267235 1 18334580183358995787
21623969 137 17203334411805368670
21709351 56 18334009506158126564
221357 26 18412261739874539776
2297311 6 18411422812866368045
23035841 295 18410294722647485011
23402539 116 18333447642551713068
23402655 69 18336546015106407600
23557571 272 18411986853446103085
23559900 14 18413099563408419368
3004659 81 18335137592519814096
314173 85 14405190572838850056
3268164 11 17385715885924839981
335352 9 18409726262920994597
3545911 37 18408603638903242408
4073 2 18114467846192130034
4214541 1 18411136922462843049
4325135 7 18334859428345606391
5104073 3 18341609300195381872
542803 24 16660646245743986312
59755656 520 16298389058565740763
7062679 117 18408042913848271551
7495541 125 17917710253317892232
77779 3 18411136922235996232
9709674 26 18335142024351180659

> <PUBCHEM_SHAPE_MULTIPOLES>
374.06
15.67
1.85
0.7
10.97
0.07
0
3.45
2.28
-2.13
0.2
0.01
-0.03
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.709

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$