NMPC 335-Acridinone (20134514)
  -OEChem-10152314383D

 24 26  0     0  0  0  0  0  0999 V2000
   -2.5574   -2.2837    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    1.5080   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.4655   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    0.9110   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -0.6714   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -1.2655   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.1403    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.0629   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.7362   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.8071   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    1.3166    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.4439   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    1.3253    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    0.5578    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -2.3497   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -0.3695    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -0.3695   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    2.8771   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    2.0119    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -2.5305   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    2.4101    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    1.0466    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20134514

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.18
11 -0.29
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.09
4 0.34
6 -0.15
7 0.2
8 0.42
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
01333A7200000001

> <PUBCHEM_MMFF94_ENERGY>
38.9407

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696586692611800
10616163 171 18412266163743829614
10967382 1 18338516335289523846
11132069 177 18410569582989476864
11471102 20 18410851045165623212
12032990 46 18410862057329920678
12251169 10 18410293579626904480
12932764 1 17489300944896581118
13140716 1 18410855438721904032
13221675 6 18409729543057358739
13296908 3 18412546517828644662
13380535 21 18411990134669020916
13380535 76 18341048515137760903
14144814 61 18410293579637434560
14325111 11 18410573976741117952
14790565 3 15739118441140827285
15196674 1 18410856546754920165
15219456 202 18341896272830457310
15442244 35 18194399996510748314
15536298 74 18342457037041176744
15775835 57 18335988579569143520
16945 1 18266740177589470629
17804303 29 18340773658594799044
18186145 218 18040996211460085134
193761 8 15888840051100252646
19591789 44 15461580059180180900
200 152 17988633104317043277
20510252 161 18200595791772878753
21267235 1 18410302401495362450
21501502 16 18410012147626221012
221490 88 18337399330782379162
2334 1 18410574023821981060
23402539 116 18271799121595480461
23402655 69 18269824338530140421
23463225 33 18408603643424803228
23559900 14 18342736270382556034
2748010 2 18411419518220088380
3312278 4 18412266150731774993
335352 9 18122344579762582022
474 4 17168998948856490572
5104073 3 18410855451575157952
528886 8 18411412891133003944
53812653 166 18343297085204689432
57096353 35 18337392767755612910
6333449 129 18411417293743579037
69090 78 18412540977563257069
7364860 26 18196934375150326958
8809292 202 18334580165367042219
9709674 26 18413674595141819558

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
6.62
1.99
0.6
1.29
0.21
0
-0.02
0
-0.73
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.009

> <PUBCHEM_SHAPE_VOLUME>
155.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
