6167
  -OEChem-04232417313D

 54 56  0     1  0  0  0  0  0999 V2000
    0.7092    1.9623   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    2.1447   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    0.8080    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518    1.7036    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -0.2932   -1.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -4.5911   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -2.2662   -0.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -2.1190    0.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1505   -2.2386    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.9813    2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -0.8614    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.1318    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    0.5577    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    0.4424    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    1.3180   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.0363    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.0390   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.5994    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    1.4051   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.7310    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -0.0364   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -3.4949   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    1.8511    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.1971    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -3.3625   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.2372   -2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    3.5157   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875   -0.1739    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413    1.1523    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -3.0014    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -3.0285    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -2.5888    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.3689    2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -1.2833    3.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.4372   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.5659    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -2.0546   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    2.5019    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.7551    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -2.6592   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -3.0029   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -4.3355   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    0.3762   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    0.9049   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    1.9032   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    3.9699   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    4.0477   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    3.6061    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    0.0258    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485   -1.1767    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -0.1173   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221    0.0627    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622    1.4213    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552    1.5637    1.2054 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  END
> <PUBCHEM_COMPOUND_CID>
6167

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000181700000001

> <PUBCHEM_MMFF94_ENERGY>
134.9986

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 18408881841304517966
11370993 70 18201434805260241910
11488393 25 17975680706796947090
12236239 1 18334853922372093513
12422481 6 17978480093545066978
12788726 201 17687174705319114466
13140716 1 17458904972281527232
133893 2 17912671036750905027
13583140 156 17272003466147682968
14955137 171 17895204280810224945
1813 80 17834394519189692707
18681886 176 18339631330691588600
20691752 17 17897167922720252259
20775438 99 16331558288235343431
21033648 144 18114175393184331445
22149856 69 18270420317351410505
22182313 1 17899973838267126077
23366157 5 18265894649264739419
23419403 2 17613771051329424923
23559900 14 18202283606804460784
23598288 3 18046630285176952626
38695281 34 18341609296164554143
4017518 198 17989208136710541774
404807 14 16908646367984009766
474 4 18259982656877806129
5081480 168 17910957937768772605
5265222 85 18271532009052905828
59755656 215 18268993089852634653
6287921 2 18198617731747120559

> <PUBCHEM_SHAPE_MULTIPOLES>
556.61
8.89
3.95
2
5.69
3.72
-0.16
-6.51
0.5
-2.37
-1.91
-0.56
0.54
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1188.993

> <PUBCHEM_SHAPE_VOLUME>
305.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$