NMPC 086-1H-Imidazole-2,4(3H,5H)-dione, 5-phenyl-5-(2-pyridinyl)- (243331)
  -OEChem-10072302103D

 30 32  0     1  0  0  0  0  0999 V2000
   -0.1650   -1.0318   -2.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -3.8022    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -1.4754    1.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -2.7008   -0.7987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.2062    1.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.4533    0.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2789    0.3503    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -1.3948   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.4264    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -2.7820    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.1503    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.2820   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    1.3904   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    1.8820    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    1.0136   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    2.1710   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    1.8137    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    0.9841    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.9702    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -1.2571    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -3.5023   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    1.2141    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -0.3314   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    1.5509   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    2.5045    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.9589   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    2.9352   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    2.3827    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    0.7880    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361    2.5671    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
243331

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.69
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.57
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.49
5 -0.62
6 0.65
7 -0.14
8 0.57
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0003B68300000001

> <PUBCHEM_MMFF94_ENERGY>
53.524

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.671

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265890263786041012
10165383 225 18265922218237812792
10922049 32 18341341036501227485
12326174 3 17983581801500835063
12532896 13 18340477958733909256
12730499 353 18267028267665669561
12788726 201 17979900928444187723
13132413 78 17184467616716470648
13134695 92 17402301808012673669
13294875 104 18128233624460857128
13464514 151 17908155277913123428
13681431 1 17621033157947441999
14178342 30 18044122145062395089
14817 1 12335312757524398502
14955137 171 17984695615449419162
15309172 13 18408885139771342553
15490181 7 18412255121350769295
15906896 17 18267019646885311782
16945 1 18191312790871055592
18186145 218 17989212529438399384
19765921 60 18272924999378984305
20600515 1 16964873648248726808
20645476 183 18334861653560957448
20711985 344 17979341277294824586
21524375 3 18342452629882569685
21731228 192 18409445894922310904
23227448 37 17974860763233403524
23419403 2 17195224417959463103
23557571 272 17617085245969423120
23559900 14 17679032495645610533
25 1 17988372481027097072
298252 57 17346597460904784116
31174 14 17978518538055561689
3729539 64 17977691735529499590
427121 178 18266764457429862073
458136 41 18264225620530502977
633830 44 18059864921777829457
6442390 28 18337966661491438995
68419 9 17626338507805012631
7364860 26 18049158865430482363
81228 2 17978782738035277043

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
5.02
3.36
1.54
0.36
3.48
0.35
-5.6
-0.5
-0.37
-0.72
0.05
0.31
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.848

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
