NMPC 523-9-Azabicyclo[3.3.1]nona-2,6-diene-9-carboxaldehyde (590848)
  -OEChem-12012303273D

 22 23  0     1  0  0  0  0  0999 V2000
   -3.0591   -0.0605   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -0.0810    0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    0.2006   -1.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3301   -0.2385    1.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3598    1.5921   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -1.5123    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -0.8845   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.9974    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.8312    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.6669   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.1777    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.1839   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -0.3245    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    2.3637   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.7259   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -2.3920    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -1.5179    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.0283   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    1.2084    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    2.7117    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -2.4409   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.3895    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
590848

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.29
11 0.57
18 0.15
19 0.15
2 -0.66
20 0.15
21 0.15
22 0.06
3 0.44
4 0.44
5 0.14
6 0.14
7 -0.29
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 8 9 rings
6 2 3 4 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0009040000000001

> <PUBCHEM_MMFF94_ENERGY>
12.7501

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17911506911634932696
12423570 1 14280468287401644090
12725867 57 18041272167350949477
13024252 1 16674970408326683482
137420 1 14819206887310252529
14817 1 11318744924025135790
16945 1 18271544055755474544
20653091 64 18270418121552255859
430814 3 18053929929688012576
5084963 1 17909004431622892617

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
2.32
1.83
1.48
2.56
0.26
0.13
-0.27
-0.3
-1.12
0.16
-0.36
-0.06
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.927

> <PUBCHEM_SHAPE_VOLUME>
120

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
