NMPC 1398-Phenoxazine (67278)
  -OEChem-12162307293D

 23 25  0     0  0  0  0  0  0999 V2000
    0.0000   -1.3833    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4264    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.7345    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.7345    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.6698    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.6698    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    1.3948   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    1.3948   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -1.4047   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.4047   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    0.6595   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    0.6595   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -0.7360   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -0.7359   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4366    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.4807   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    2.4808   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -2.4907   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -2.4907   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    1.1755   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    1.1755   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -1.3020   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -1.3019   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67278

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.4
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.6
20 0.15
21 0.15
22 0.15
23 0.15
3 0.1
4 0.1
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000106CE00000001

> <PUBCHEM_MMFF94_ENERGY>
50.7149

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570686617003040
10967382 1 18410575063230531398
11132069 177 18411694391837385304
11471102 20 18410851062287385668
12032990 46 18410862061493051651
13221675 6 18410573985151581058
13296908 3 18410576184174882083
13380535 76 18410573989446821191
14144814 61 18410856546754887811
14325111 11 18410855464428598720
15196674 1 18410573985151451141
15219456 202 18411699885058293780
15442244 35 18194965141118578890
15536298 74 18342739620045518784
15775835 57 18410579482709661477
16945 1 18410855447243292388
17802600 8 18410848863058577028
17844478 74 18040439875772149829
18186145 218 18040713645361260166
18522853 276 18413668015219883728
200 152 18059846286425649301
20201158 50 18411700967395547978
20510252 161 18272934890773050217
20645477 70 18340483378961856439
21267235 1 18410583885051477671
21501502 16 18410856563934763364
21501925 9 18410001139973266154
221490 88 18336554910025966682
2334 1 18410575119022817280
23402539 116 18271515446767339126
23402655 69 18341045242319992469
23463225 33 18408885126885920956
23559900 14 18341609270848151554
2748010 2 18410573989446418604
3312278 4 18412266150810902801
335352 9 18122344566777446821
474 4 16951980668060240340
5104073 3 18410575088958047208
528886 8 18411132537095330266
53812653 166 18343578577308482792
57096353 35 18338517563644870372
69090 78 18342734122450664703
7364860 26 18343582958512552632
8809292 202 18261116300236383867
9709674 26 18411423924904604446

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
6.63
1.69
0.6
0
0
0
-0.06
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.502

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
