NMPC 170-2,4,7-Trinitrofluorenone (8521)
  -OEChem-10102317043D

 28 30  0     0  0  0  0  0  0999 V2000
    0.3518   -3.1130   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    3.4457    0.0015 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0788    2.9952    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332   -2.1194    0.0036 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5058   -0.0001    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    0.7301    0.0023 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4644   -1.4454    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.6245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.9014    0.0014 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0093   -0.2764    0.0012 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5917    0.2566   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    0.3500   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -1.0984   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -0.9453   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -1.9043   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    1.2355   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -1.5216   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    1.4470   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -1.1955   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -0.5309   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    0.8330   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.0866   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    1.2207   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -2.5816    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    2.5090   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -2.2171    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    1.5823   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    2.0866   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
M  CHG  6   2  -1   4  -1   6  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
8521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.91
13 0.09
14 0.09
15 0.4
16 0.13
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 0.13
21 -0.15
22 0.13
23 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
5 11 12 13 14 15 rings
6 11 13 16 17 20 21 rings
6 12 14 18 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0000214900000001

> <PUBCHEM_MMFF94_ENERGY>
120.3144

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18338517555361293031
10616163 171 18338798901198483727
10906281 52 18265354904602282859
10967382 1 18266740357993869351
1100329 8 18265052624857030283
11680986 33 17977103788464955713
12107183 9 17541934292015085786
12166972 35 17749111122781306717
12236239 1 17822007618912124586
12390115 104 18128269912650389160
12403259 226 18413101762700674192
12403259 415 18202272602998067584
12403260 363 18408603647893915252
12788726 201 18335417946077505384
12838862 33 18338778092150805165
13140716 1 18265619955761476795
13288520 33 18411983554831975014
13583140 156 14189573010164524837
138480 1 15384154632038007877
13862211 1 18410852191737697031
14178342 30 18121486965114601544
14787075 74 18187928434093903547
14790565 3 18411145752863323809
15196674 1 18410574010931875876
16087824 20 18266177237545756933
16945 1 18266740169210526119
17492 89 18266176132852795618
19591789 44 18411417332050092579
200 152 18202282519744958419
20028762 73 18058448892873194799
20510252 161 18343021060567792760
21236236 1 18340769243331664408
21267235 1 18410301327753460491
21421861 104 18044094545275730771
221490 88 17975136749526401947
2297311 6 18342186557185986452
2334 1 18266459991255858123
23366157 5 17754464456409763338
23402539 116 18271520978907080791
23557571 272 18272938180601889116
23558518 356 18117569430959790425
23559900 14 18338792424440880344
23566358 2 18197216940847907431
2748010 2 18339077219564129349
283562 15 18410856534049457657
335352 9 18410574010984636847
34934 24 18410569545015447967
350125 39 18410857663731799448
474229 33 18411418418840745054
5104073 3 18270112410539324600
5486654 2 18410015459041043495
59755656 215 18337673018556354903
9709674 26 18340212903760342078

> <PUBCHEM_SHAPE_MULTIPOLES>
417.3
9.84
2.97
0.57
3.53
1.37
0
-2.57
0.01
-1.45
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.97

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
