NMPC 446-5-Butylpyridine-2-carboxylic acid (3442)
  -OEChem-11112300473D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.8158    1.3126    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.9295    0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.1248   -0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.0089    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.1090   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.0525   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -0.1170   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.2106    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.3084   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.0621   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.2847   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -0.0535    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.0306    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -0.8384    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    0.9170    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -1.0236   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7218   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017   -0.8674   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.8883   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.6252    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    1.1399    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    0.2377    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -2.2575   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    2.0221   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -2.2126    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707    1.3572    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3442

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
15
19
6
21
16
11
9
17
13
8
20
18
3
22
12
7
14
10
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.16
11 -0.15
12 0.4
13 0.63
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.62
5 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
3 1 2 13 anion
6 3 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00000D7200000001

> <PUBCHEM_MMFF94_ENERGY>
24.1083

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18040433304240169268
11132069 177 18412550894220763517
11401426 45 18410853257321596661
114248 4 8430311347150901650
12119455 92 17275101713256249646
12251169 10 18410009961994289100
124424 183 17458062677374988021
13214271 11 18343018887356337573
13675066 3 18409733954268463550
13690532 89 16153706527148798922
14943859 89 16774076271891241806
15048467 5 14045750305008771195
15219456 202 18059581235034873406
16945 1 18337126617464969583
17846911 113 18343584031869319740
17870717 6 10665222597566499176
187816 3 9871750204290916854
19026448 4 17131846334540981167
19026448 5 16298681550265381935
200 152 14634865349484045452
20374829 77 11097850804991306008
20645464 45 18131635594687964710
20645477 56 17989483039800920644
20645477 70 13479125775643808432
20871999 31 9079125461793557938
21119208 17 11384114154972704394
21293036 1 10519985958927182822
22485316 2 13262397782548442672
22926399 37 14836403653322947610
23402539 116 18341604936814589687
23402655 69 11095898033411480627
23532345 42 18410020939556177582
23559900 14 18270418091930856846
2748010 2 18048047272276071951
42 15 18040152903485122698
449060 50 17346602984390917190

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
9.12
1.2
0.89
7.23
0.04
-0.03
-0.95
-3.73
-0.91
0.04
0.6
-0.01
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.958

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
