17571
  -OEChem-04262415203D

 32 33  0     1  0  0  0  0  0999 V2000
    1.3205   -2.1189    1.7240 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -1.4010   -0.0772 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.2213   -0.0702   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -0.9956   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -0.2740    0.9439 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8872    1.3207   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    0.4650    0.1391 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.0605   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -2.5360   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.1335   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -0.7481    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    1.0030   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    0.3286    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.6141    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    1.1370   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    0.9227    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -0.3218   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.8011    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.5566   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980    1.6180    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -3.4124   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.8779   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -2.0467   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -1.4934    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.6351   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -1.2614    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    1.8819   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    1.1019    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -1.1473   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    2.6286    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061    0.4142   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    2.3021    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
17571

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.08
11 -0.15
12 -0.15
13 0.13
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 1.22
20 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.35
30 0.15
31 0.15
32 0.15
4 -0.35
5 -0.52
6 -0.52
7 0.91
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 5 anion
1 6 acceptor
6 10 16 17 18 19 20 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000044A300000001

> <PUBCHEM_MMFF94_ENERGY>
58.7772

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.452

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16343981424903040240
12236239 1 16415482640239971901
12403259 415 18334292033364881964
12617007 42 12607397806635175810
12633257 1 16298386889797075004
12730499 353 18342464733443619470
12969540 114 18342726425478731101
13073987 5 17822575993947155433
13402501 40 18409728469490173172
13533116 47 17823130146890202722
13955234 65 18270965618087589858
14251751 18 9727340351457633505
14341114 328 16515685559033240816
14528608 73 18131346419051196165
15183329 4 12535355579905446747
16079462 125 18187636969561443517
17349148 13 15502381118931801275
17834072 33 17704068512669428575
1813 80 10807940383799729754
18186145 218 18060702806015419510
193927 3 9367068904154296334
19784866 170 17967532367703815483
204376 136 18273495693179571854
21033648 29 18341599435046522488
21150785 3 17846488237263437797
21236236 1 18130222787093412087
21250096 35 10665225951835639188
22079108 93 18333448772291830442
221357 26 17988928843012454240
22224240 67 18187081792928764747
23402539 116 17676487276466781359
23557571 272 17749958747720621525
23559900 14 17750243512416057111
29717793 49 15482681178109080884
34934 24 18261388936618681483
351380 180 18334575763341769376
3545911 37 18334860511041283702
4325135 7 18201997772567651559
4340502 62 17967253087323914410
465052 167 12468355743808557072
474 4 17988645224582877096
5104073 3 17823419297590429033
542803 24 16773799190513184989
59682541 52 16988299611884958220
59755656 215 18410862023376481534
59755656 520 18259979410030723262
621550 34 18337674105472887015

> <PUBCHEM_SHAPE_MULTIPOLES>
390.83
13.53
2.01
1.22
4.87
0.83
0.13
-7.37
1.13
-1.06
0.09
-0.22
0.48
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.106

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$