NMPC 1395-Phenanthrene (995)
  -OEChem-12162307283D

 24 26  0     0  0  0  0  0  0999 V2000
   -0.7199   -0.3930   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.3930   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    0.8461   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.8461   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    2.0453   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    2.0453   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -1.5662   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -1.5661   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    0.8802    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.8802    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.5182    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.5181    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.2943    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.2943    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    3.0024    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.0025    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -2.5534   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -2.5533   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    1.8309    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    1.8310    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.4405    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -2.4404    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.2517    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.2517    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
995

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 4 5 6 rings
6 1 3 7 9 11 13 rings
6 2 4 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>
000003E300000001

> <PUBCHEM_MMFF94_ENERGY>
47.5035

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851066377001248
10618630 7 18410012126272690902
10967382 1 18266740362262521350
11132069 177 18411694383400399088
11471102 20 18410288138198707205
11769659 78 18410851062081787110
12032990 46 18410579482709804387
12382932 28 18413388722070585810
13140716 1 18338797814566515994
13221675 6 18410575088958189126
14144814 61 18411419505377507939
14325111 11 18410855460133572960
15196674 1 18410855464423168070
15375462 189 18259987041680751843
15442244 35 18266741268743421946
15536298 74 18343584070713961960
16945 1 18410856563935016704
17844478 74 17967821535188661677
17990270 104 18337107985437832011
200 152 18059846294984052343
20201158 50 18409165523741613155
20510252 161 18128816348132687288
20645477 70 18119520192674802143
20871998 184 18201998776872444047
21267235 1 18410583885051503654
21501502 16 18410858754373417536
21501925 9 18410845586204180730
22721475 48 18410859862469666181
2334 1 18410293631171890658
23402539 116 18342163436823267559
23463225 33 18409730659891196076
23552423 10 18262521519040767773
23559900 14 18268705014276126362
2748010 2 18411133653760407950
3312278 4 18410014333759300008
335352 9 18122626050370485341
34934 24 18410845568818485602
5104073 3 18410856559650392034
528886 8 18411695500033958194
53812653 166 18271239534053104976
63268167 104 18410859884171460185
7364860 26 18197779005953929200
8809292 202 18260834820890872355
9709674 26 18411704283242598158

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
5.53
2.14
0.62
0
0.35
0
-1.54
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.127

> <PUBCHEM_SHAPE_VOLUME>
138.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
