257826
  -OEChem-05241310533D

 35 36  0     0  0  0  0  0  0999 V2000
   -6.7030    1.1282    0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -1.0961   -0.2731 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6602    1.0989   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   -0.0005   -0.1708 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3873   -0.0077   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -0.0191    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.0092   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -0.0144    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -1.1909   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    1.2250   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -1.2200    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    1.1959    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    0.0404   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524   -1.1751   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    1.2406   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695   -1.2154    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    1.2005    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -0.0052    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    0.0569    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475   -1.2512    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -0.8795   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.8602   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.8967    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.8468    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -2.1443   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.1666   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1670    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    2.1394    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -2.1314   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    2.2003   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -2.1737    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    2.1622    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049   -1.8285    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465   -1.8239   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9092   -1.0266    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
257826

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.13
19 0.42
2 -0.52
20 0.06
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
4 0.91
5 0.14
6 0.14
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 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>
2

> <PUBCHEM_CONFORMER_ID>
0003EF2200000001

> <PUBCHEM_MMFF94_ENERGY>
57.8057

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18410576188501562859
10354089 29 18410853261627210680
10968037 39 18186519912997160831
11315181 36 18410295822560091345
11524674 6 16630525159293294127
12091667 2 17704070699356330365
12107183 9 17689995631280153025
12166972 35 18409731780788860040
12236239 1 18186801374856880517
12516196 113 18410009948830091665
12730499 353 18260550017963243442
13073987 5 18340484461430336272
13288520 33 18410011053348498935
13533116 47 13470418725271703780
1420 363 17676209073795999931
14251764 18 18343864433146423991
14251764 46 18410291414963387251
14341114 176 18411983580628353833
14617045 38 18409731750676252347
14933364 13 18411138038990855153
15183329 4 18059858346034524387
17844677 252 18411705382675072113
19489759 90 9871751299792530863
20281389 69 18409164403019159432
20645477 70 18340486652185982046
21267235 1 18411704287405079405
221357 26 18411416202848636408
22224240 67 16588022441951509640
2297311 6 18412830170469935933
23035841 295 18113053835314844867
23402539 116 9079114449913707403
23536379 177 18413108350979591474
23559900 14 18340761645550342337
29717793 49 17489593359587699900
3004659 81 18410854361033428120
347723 3 15626506090076223559
34797466 226 18060145362263150876
3545911 37 18410854364911546785
4073 2 18113623434284205938
4214541 1 18411979148364451173
4325135 7 18186521007865655438
4463277 17 18410855460202222701
5104073 3 18339634534325345345
542803 24 17530682112774248805
54446538 1 18410292514496614229
59755656 215 18341616992545566598
59755656 520 17385439938450239899
77779 3 18410853261104906241

> <PUBCHEM_SHAPE_MULTIPOLES>
389
18.91
1.44
0.71
0.98
0.01
-0.01
0.68
-0.04
-0.17
-0.01
-0.03
0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.913

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$