NMPC 272-2-nitrobenzaldehyde (11101)
  -OEChem-10132317253D

 16 16  0     0  0  0  0  0  0999 V2000
    1.6074    2.2598   -0.0899 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3363    0.2082    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -2.3660   -0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    1.0307    0.0449 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0617    0.5529    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.8051    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.4679   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -1.2484    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    1.0247   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.3334    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -1.7914    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    2.5339   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -2.3042    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    1.7367   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.6783   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -2.0137    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
11101

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 0.42
12 0.15
13 0.15
14 0.15
15 0.15
16 0.06
2 -0.52
3 -0.57
4 0.91
5 0.13
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002B5D00000001

> <PUBCHEM_MMFF94_ENERGY>
42.8472

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.456

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411980303557575718
12423570 1 14008867844226201802
12524768 44 18336544915552523307
161256 15 18336837394261703207
16945 1 18410856555561100121
18185500 45 17543911209289170979
193761 8 18338235964472894617
20871998 184 17475525348327327542
21040471 1 18050003595187468648
23552423 10 18335423435082612807
241688 4 17834113039595637705
2748010 2 18121220045650103365
5084963 1 18129946809236418393
66348 1 17905045107462730473

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
3.04
2.35
0.63
0.64
0.01
0
0.14
0.09
-1.12
0.16
0
-0.1
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.626

> <PUBCHEM_SHAPE_VOLUME>
113.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
