4860714
  -OEChem-05251320223D

 33 35  0     0  0  0  0  0  0999 V2000
    5.4626   -2.5384    0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.3064    1.7621 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -3.2302   -0.0368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -2.5386   -0.0006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -2.3064   -1.7623 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -3.2303    0.0367 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -0.5067    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.5068   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070    1.0324   -1.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    1.0322    1.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806   -0.0262   -0.8413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -0.0265    0.8413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.4249   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    1.4250    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.7269    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    2.8094   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    2.8095    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.7042   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.7041    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    3.6233   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    3.6236    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.9006   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -0.9007    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -2.2099    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -2.2100   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.3614    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    4.6881   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    3.3519    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    3.5117   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    3.5122    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    4.6884    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    3.3518   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  2  0  0  0  0
 12 23  2  0  0  0  0
 13 24  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4860714

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 0.05
15 0.05
16 -0.15
17 0.17
18 0.17
19 0.43
2 -0.34
20 0.43
21 0.14
22 0.14
23 0.3
24 0.3
25 1.2
26 1.2
27 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.28
8 -0.28
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
004A2B2A00000006

> <PUBCHEM_MMFF94_ENERGY>
36.895

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18122066407958833778
10622 236 18336818719433326375
11315621 246 17977117756284438158
11552529 35 18129660777631865768
12107183 9 18341627979900078737
12174731 88 17611737916991525194
12293681 25 18121462917598642197
12553582 1 18410858758663058118
12633257 1 18200891599255720953
12969540 37 18264767830050207892
12990986 174 18338514123787652370
13533116 47 18196654219113418723
13631057 29 18412832395674490924
13955234 65 17838057366368630713
14117953 113 18198062482854612927
14429380 30 18335423456821843250
14576447 43 18337397131743221540
14767858 380 18118141362328677636
14844126 61 18047468928922530616
14863182 85 17904484360896941932
14866123 147 18268432335424060737
15042514 8 18122067498548620416
15250474 111 18336829689096025670
15342816 4 18340781419722217644
15352361 1 18410575088968952995
15537594 2 18337129915546146042
17492 89 18410856581114639058
19141452 34 18122629344832557776
20291156 8 18410857659151651200
20621476 51 18340767035607399107
21478907 32 18410856568831481161
21703447 108 18270672207359632825
221490 88 18120100734444606497
23559900 14 18411973672133936625
314194 84 18336276728898522248
3421961 26 18339922739542331241
46194498 28 17242727843491528287
463206 1 18334583446674856626
5104073 3 18059025002832244649
556388 4 18338236093010709677
56633871 153 18269847419446953675
6433294 58 18121221140809326210
7970288 3 18410854364912436739
88748 71 18336270140951784275

> <PUBCHEM_SHAPE_MULTIPOLES>
454.78
10.74
5
0.91
0
0.89
0
-12.33
0
0
0
0
-0.37
-2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.646

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$