53311949
  -OEChem-04262401013D

 54 56  0     1  0  0  0  0  0999 V2000
    0.7083    1.9625   -1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    2.1450   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    0.8086    0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522    1.7026    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -0.2924   -1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -4.5910   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -2.2660   -0.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.1191    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1501   -2.2386    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -0.9812    2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.8617    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.1316    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.5579    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.4422    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.3182   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.0359    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.0392   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    1.5989    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    1.4054   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    0.7315    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -0.0363   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -3.4947   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    1.8500    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    1.1963    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -3.3616   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    1.2372   -2.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    3.5161   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870   -0.1735    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425    1.1501    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -3.0017    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.5892    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -3.0283    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.3691    2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -1.2832    3.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.4369   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -0.5653    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -2.0547   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    2.5015    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    2.7534    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -2.9993   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -4.3350   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -2.6603   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.9044   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.3764   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.9031   -3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    4.0479   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    3.6066    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    3.9704   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    0.0261    0.3925 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -0.1171   -0.8761 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.2480   -1.1762    0.5707 H   1  0  0  0  0  0  0  0  0  0  0  0
   -6.9564    1.5615    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    1.4180    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233    0.0606    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  ISO  3  49   2  50   2  51   2
M  END
> <PUBCHEM_COMPOUND_CID>
53311949

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
21
8
20
5
15
3
16
18
19
7
2
10
6
4
13
12
11
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.03
14 -0.03
15 0.08
16 -0.15
17 -0.14
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.54
22 0.57
23 -0.15
24 0.09
25 0.06
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.36
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 -0.57
7 -0.73
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 12 13 15 16 19 20 rings
7 11 14 17 18 21 23 24 rings
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
032D79CD00000001

> <PUBCHEM_MMFF94_ENERGY>
134.9818

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 18408880741792890198
11370993 70 18201434805254967158
11488393 25 17975680706796947090
12236239 1 18334853922372093513
12422481 6 17978480093539792218
12788726 201 17687174701003061178
13140716 1 17458904972281527232
133893 2 17912671036750905027
13583140 156 17200227347097047656
14955137 171 17895204280810218449
1813 80 17834394519184417955
18681886 176 18339631330691588600
20691752 17 17897167922720252259
20775438 99 16331558288235336935
21033648 144 18114175393184331445
22149856 69 18270420317351417001
22182313 1 17972031432305073485
23366157 5 18265894649264739419
23419403 2 17613771051324163155
23559900 14 18202283606804467288
23598288 3 18046630285176952626
38695281 34 18341609296164554143
4017518 198 17989489615987487990
404807 14 16908647467495637542
474 4 18259982656877806129
5081480 168 17910957937768772613
5265222 85 18271532009052905828
59755656 215 18268711614870642765
6287921 2 18198617731747120559

> <PUBCHEM_SHAPE_MULTIPOLES>
556.61
8.89
3.95
2
5.7
3.72
-0.16
-6.51
0.5
-2.37
-1.91
-0.56
0.54
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1188.991

> <PUBCHEM_SHAPE_VOLUME>
305.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$