5377793
  -OEChem-05042412203D

 36 37  0     0  0  0  0  0  0999 V2000
   -6.5568   -1.2904   -0.2959 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.8149    0.8091    0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    0.1314   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823   -0.1660   -0.0043 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.0220   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.3248    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.9872   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.1825    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    0.8358   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -1.3340    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.4828    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    0.3551   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    0.5323   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477    1.4495    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154   -1.0283   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -0.8888   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    1.4220    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732    0.0084   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383   -1.0609   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    1.2497    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    1.8954   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -1.9819    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.6372   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -2.2440    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -1.5101    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    1.5635   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    1.9597   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.3882    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    2.0673    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -0.7454   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5313   -1.7526   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -1.5188    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516   -1.7471   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    2.3984    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -2.0402   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432    2.1049    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
5377793

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.52
10 -0.15
11 -0.18
12 0.03
13 -0.18
14 0.37
15 0.37
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.52
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.84
33 0.15
34 0.15
35 0.15
36 0.15
4 0.91
5 0.1
6 0.03
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
6 12 16 17 18 19 20 rings
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00520F0100000002

> <PUBCHEM_MMFF94_ENERGY>
79.4879

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603864551170375616
10299344 5 18412826880240098515
10354089 29 18259704493558036268
10595046 47 18410292497332088752
10968037 39 18409729569481225271
11315181 36 18201722864617041873
11524674 6 15841549695697931207
12091667 2 17821729429991512309
12107183 9 17616813232293606056
12166972 35 18408324397658211500
12236239 1 18411138030337370188
12516196 113 18413106169052159761
12916748 109 17917716781905623572
13073987 5 18334574590398998873
13288520 33 18343019995911573805
13533116 47 17022892407730641938
14123256 10 18408040718956284130
14170010 4 18040998458208145900
14251718 22 18341894095150182408
14251732 16 18410855490250987736
14251764 18 18410855481602998285
14251764 46 16343703227023111180
14933364 13 18343584040585958864
15716309 27 18201999927913155631
17834072 33 18410291419253047308
17834076 25 18186239532688523406
18681886 176 18342452669228144626
200 152 18410572881371301401
20281389 69 18408039607061304072
21065198 48 18336826377327671906
21267235 1 18410580582221224303
21315763 28 18411418410092139116
220451 1 15626222411796939564
22224240 67 17749387096722516856
22896161 15 18411136969680979651
2297311 6 17703796907348482337
23035841 295 18343582932225992082
23402539 116 18343578555659313212
23536379 177 18342739598644529002
23559900 14 18339918337375095329
26918003 58 17313108561552787601
29717793 49 18272093790548213638
300161 21 18334852814111768542
3004659 81 18334575737508701136
34797466 226 17346323730514120508
3545911 37 18407759231205467302
4073 2 18040722510632987850
4214541 1 18411136905188125749
4325135 7 18409729555926384559
4340502 62 16153705427927413018
4463277 17 18412262839396561065
5104073 3 18261674757638014456
542803 24 17275386495199606856
54446538 1 18410575084811187756
5758199 1 18333732446982711360
59755656 215 18335143060003022166
59755656 520 17385439947114118347
67856867 119 18336548342657325205
8209 1 18410575084663078932

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
19.17
1.44
0.68
1.06
0.06
0
-0.02
0.04
-0.33
-0.06
-0.11
-0.01
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.131

> <PUBCHEM_SHAPE_VOLUME>
218.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$