NMPC 1383-Pelargonic acid (Nonanoic acid) (8158)
  -OEChem-12162307243D

 29 28  0     0  0  0  0  0  0999 V2000
    5.1958   -0.6037   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    1.3758   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    0.2759    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -0.5115   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -0.6163    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.3797    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.1709    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -0.4106   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -0.6799   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271    0.4676   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    0.1519   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.9559   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.9028    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -1.1265   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -1.2027    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -1.2949    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -1.2443   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    0.9949    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    1.0708   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    0.7946    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.8677   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -1.0867    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039   -1.0399   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.2983   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -1.3353    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625    1.0860    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0303   -0.1499   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406    1.1302   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068   -0.0519   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8158

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
16
59
53
14
11
61
31
10
72
54
65
67
74
24
15
13
21
71
23
8
49
36
68
57
66
4
25
22
30
7
45
58
73
70
40
17
46
26
44
35
18
28
63
20
32
56
33
19
42
29
69
12
5
34
9
64
3
38
2
37
50
62
27
47
52
55
41
48
6
43
51
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
29 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 1 2 11 anion

> <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>
00001FDE00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0668

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409167718390656683
11287383 113 18335704974573445323
13081056 2 18334573542611822292
13533116 47 17240755139005320842
14123238 8 18333731321205336039
1420 363 18040723567157681211
14251718 22 18272368698493665007
17834072 33 18131067177615630959
17834076 25 17775003484034666287
187816 3 15626224619980114083
20645477 70 18200596887010891574
20719005 15 18410855460128181283
212847 35 18272369793578612776
22485316 2 18261109682018730699
23402539 116 18272364283319889615
23557571 272 17095803213795691799
366044 4 18407759240149317195
42788 4 18410573985684201093
522135 26 18343021082295700054
8209 1 18412262830790672358

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
13.84
0.92
0.6
5.89
0.12
0
1.38
0.11
-0.49
0
0.08
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.913

> <PUBCHEM_SHAPE_VOLUME>
138.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
