20108953
  -OEChem-04182423073D

 40 42  0     0  0  0  0  0  0999 V2000
   -4.5114    2.0556   -1.8630 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    0.7768    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -1.6806   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -3.9657   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.3981   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -2.7722   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    0.8346    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.8558    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.0412   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    2.1285    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    2.3129   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    2.3335    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -0.2917    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -1.6136   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -1.5888    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -2.8897   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -1.5848    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.3909    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.2797   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    0.0705    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    1.4117   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    1.2024    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    1.8730    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.6878    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    0.0030    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    0.7869    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.1048   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    0.2136   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    2.0824    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.9922    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    3.1877   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.3959   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    3.2873    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    1.5440   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -3.6432   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -2.5126    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -0.0679   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227   -0.4416    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    1.5618    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    2.7543    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20108953

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
13 0.62
14 0.69
15 0.03
16 0.62
17 -0.18
18 0.03
19 -0.15
2 -0.57
20 -0.15
21 0.19
22 -0.15
23 -0.15
3 -0.57
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.42
6 -0.49
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 18 19 20 21 22 23 rings
6 5 6 13 14 15 16 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0132D69900000001

> <PUBCHEM_MMFF94_ENERGY>
57.0608

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342176695482684449
10670039 82 18119543265107144092
10928967 22 9295291676654939497
11370993 144 14491288913136472792
11543360 7 15195284256776103689
12173636 292 18341051925268051495
12390115 104 18270135624120309425
12403259 118 17822005470933117764
12403259 415 18335427833424483993
12422481 6 18041262319555753880
12788726 201 17975682110993160827
13134695 92 17761211012449775343
13140716 1 18410578357502648531
13878862 14 18049154476576221501
13965767 371 18188477073696563360
14178342 30 18193272129704218898
14468879 13 18186519878548109249
14848178 96 18413669106215774208
14950920 106 15936964257925929528
15342168 16 18411146809915486297
1741750 31 18341335607905281962
18186145 218 18341905068802205759
18222031 100 10881400958552883825
19784866 34 18343024384809241257
204376 136 18410857676632064505
21033648 29 17749672866524611901
22122407 14 17769399140499233097
22149856 69 18263382339143145657
22907989 373 17835237127084349415
23559900 14 18202004296749912070
283562 15 17907573984318151674
350125 39 18338243648417586304
469060 322 18119822558425091083
474 4 18340767044513968419
495365 180 18339068294574602561
5048184 11 18339366360920475728
5104073 3 18408045108481647659
6034566 193 18190754213221332733
633830 44 17916600747248522557
7808743 9 18120945159618013636
84936 182 18202281359940245720
9862522 239 18041830817942179909
9981440 41 18409442622331435179

> <PUBCHEM_SHAPE_MULTIPOLES>
438.49
9.69
3.56
1.31
0.19
2.9
0.03
-9.74
-0.08
-0.85
-0.39
0.52
-0.92
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.84

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$