6538535
  -OEChem-04232402493D

 40 42  0     0  0  0  0  0  0999 V2000
    5.2350    0.3602    0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    1.6603    0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -2.8055   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -1.7001   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -0.5409    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -2.2032   -0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    0.0761    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    0.7612   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -0.1889    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.4991    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    1.0123    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    0.5597    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -1.9062   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -1.3354   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.6975   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    1.0752   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    0.4456   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567    1.4138   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.1212    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    0.5091    2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    0.4847    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -0.7827    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4546    0.2607   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    2.7686   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    2.0628    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.8133   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    1.7987   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -3.1844   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -2.0866    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    0.5821    3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    1.3345    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.4320    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531    0.7364    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139   -1.4984    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    1.0169   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734   -0.7280   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177    0.3461   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    3.5334   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021    2.7952   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611    3.0399   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  2  0  0  0  0
 11 25  1  0  0  0  0
 12 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6538535

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
7
9
4
5
1
12
6
10
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.28
10 0.62
11 -0.1
12 -0.04
13 0.69
14 0.62
15 -0.15
16 -0.15
17 -0.04
18 -0.14
19 -0.15
2 -0.57
20 0.18
21 -0.15
22 -0.15
23 0.18
24 0.14
25 0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.57
33 0.15
34 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.03
8 -0.05
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 8 12 15 17 rings
6 5 6 7 10 13 14 rings
6 9 16 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0063C52700000002

> <PUBCHEM_MMFF94_ENERGY>
80.8501

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17823119164722104375
10670039 82 18340213990292310780
10912923 1 17167857577865368393
11646440 116 18060429040262562153
12107183 9 16810363286454905929
12236239 1 17821729446897230808
12390115 104 18270691874605341401
12403259 415 18272086123425331464
12596602 18 16587744244035203137
12788726 201 17916589730404441672
12969540 114 17561073705425268021
13140716 1 18125152985794550537
13533116 47 17845938429398459830
13544592 145 17989208174567960008
14341114 328 17385720296502857473
15042514 8 18122067761285540923
15196674 1 18410012087971640431
15238133 3 18187638107717136440
1601671 61 18334858303243912572
17138139 8 12678880321368217637
18681886 176 18336269041566958436
19784866 170 18334579027437799543
200 152 15267070246072716834
21033648 29 18271798030152035185
21267235 1 18339370776669238379
21279426 13 18269843025384004798
21421861 104 17459738234285325050
2215653 11 17703798011629526084
22182313 1 18270137759194140623
23402539 116 18272647973882657005
23559900 14 18060139886195627008
23569914 152 16334986032682903605
23569943 247 17130444392802504030
293599 30 18412546492259125565
3004659 81 18335426738740775126
335352 9 18413110580421059236
350125 39 18265331712348875998
3545911 37 18343024393404268399
4015057 19 16128083555140218371
495365 180 17203320135613690018
5104073 3 18263085418967867843
5385378 56 18269846328562248747
542803 24 17749108906826276532
59755656 215 18271531909989096478
59755656 520 17775014492073210943
633830 44 18270953674231029868
7226269 152 18202283610545579512
8272917 22 17095520657003972640

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
14.27
2.17
1.2
2.33
0.54
-0.54
-5.59
1.83
-2.85
0.45
2.06
-0.25
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.948

> <PUBCHEM_SHAPE_VOLUME>
248.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$