NMPC 1283-N, N-Dimethyl aniline (949)
  -OEChem-12162305453D

 20 20  0     0  0  0  0  0  0999 V2000
    1.7071    0.0016   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    0.0008   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    1.1901   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -1.1896    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    1.1761    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -1.1767   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    1.1893   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -1.1905    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -0.0010    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    2.1319   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -2.1308    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.9250   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.9238    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.6243    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -0.9251   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -1.9156    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -1.6369   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    2.1147   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.1166    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -0.0017    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
949

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.84
10 0.15
11 0.15
18 0.15
19 0.15
2 0.1
20 0.15
3 -0.15
4 -0.15
5 0.37
6 0.37
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000003B500000001

> <PUBCHEM_MMFF94_ENERGY>
36.9654

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18263637540543922305
12524768 44 18410011060978396142
12716758 59 18334856082639968123
12897270 3 18410857685116393590
14325111 11 18410573963771755085
14390081 3 18341890822485498584
16945 1 18408041814315343365
19973954 147 18412265029924944496
20201158 50 18271526399234922934
20645464 45 18341887498338833240
21040471 1 18262235495772798861
23552423 10 18187368735441196854
2748010 2 18409167714211669135
29004967 10 18338802337188151418
369184 2 18343299275426701753
5084963 1 17895763893515586548

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.71
1.57
0.67
1.04
0
0
0
0
0.09
0
0.06
0
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.646

> <PUBCHEM_SHAPE_VOLUME>
106.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
