NMPC 262-2-Methyl-5-(1-butyn-1-yl) pyridine (589045)
  -OEChem-10132317223D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.1854    1.1490    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -0.0737    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    0.0721   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -1.2508   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.1679   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    1.1902    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -0.1253    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    0.4058   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -0.6750    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    0.1892   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.2864   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -2.2126   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -2.0776   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    2.1873    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666    0.8770    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587   -0.5530   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.7345    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.3312   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    1.3909    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164   -0.5719    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -1.6743    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.6100    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
589045

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 -0.07
11 -0.2
12 0.15
13 0.15
14 0.15
2 0.17
3 0.07
4 -0.15
5 -0.15
6 0.16
7 0.14
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 1 2 3 4 5 6 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>
0008FCF500000001

> <PUBCHEM_MMFF94_ENERGY>
14.6009

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12823296797146480872
11401426 45 18273210898525132253
12932764 1 13768201757277240076
13024252 1 15213018258793662781
13380535 76 18413110549913754390
13690532 89 18333731325099402679
14325111 11 18411420592278481868
190213 19 17676206883742460936
20279233 1 17489877042008730894
20645464 45 17847065488465956671
23402539 116 18202275901537933229
23463225 33 18334857191205845046
23559900 14 18342737455735624472
366044 4 18341895195063016151
42 15 18334294254058132914
69090 78 17988921184405043462

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
8.22
1.18
0.66
6.11
0.06
-0.01
0.78
-0.87
-0.41
-0.01
0.17
0.03
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.436

> <PUBCHEM_SHAPE_VOLUME>
126.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
