NMPC 303-3,4 – dichlorobenzonitrile (81051)
  -OEChem-10152314293D

 13 13  0     0  0  0  0  0  0999 V2000
   -2.0799    2.1784    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.8365    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.3071    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -0.0846   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.0034   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.7911   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.3846    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.5090   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.5969   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    0.1314    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    2.0171   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -2.2427    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.6167    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81051

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.48
11 0.15
12 0.15
13 0.15
2 -0.18
3 -0.56
4 0.07
5 -0.15
6 0.18
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00013C9B00000001

> <PUBCHEM_MMFF94_ENERGY>
17.7022

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410852161846707365
12032990 46 18265902526055288827
12932764 1 17489295395888661366
13024252 1 12035721024654081526
13380535 21 18196946469540348941
13380535 76 18266453200970578965
14325111 11 18410573946908286560
15310529 11 14692304910228507415
16945 1 18410575123344346727
193761 8 18050568447943387751
20871998 184 18272374212725401079
21040471 1 18266741281396078692
21501502 16 18265891350423524283
23235685 24 18410005559178167391
23402539 116 18341320180203445927
23402655 69 18268692932760048157
23552423 10 18189899708029142154
2748010 2 18267308620906400967
369184 2 18201436999793234330
5084963 1 18202284731510554760
6333449 129 18413105030938534789
68250623 7 18192148200749645171

> <PUBCHEM_SHAPE_MULTIPOLES>
204.55
4.61
1.86
0.62
2.31
0.46
0
0.36
0
-1.29
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.978

> <PUBCHEM_SHAPE_VOLUME>
119.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
