NMPC 274-2-Nonynoic acid (74611)
  -OEChem-10132317263D

 25 24  0     0  0  0  0  0  0999 V2000
   -4.4367    0.6768    1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    0.4921   -1.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -0.6772    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    0.4414    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -0.1112    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -0.1222    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.2006    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.9844   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.6444    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.1916   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    0.3524   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.2668    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -1.3565   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    1.1126    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    1.0402   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    0.5632    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    0.5008   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -0.8069   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.7013    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -1.8761   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -1.8052    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    1.5611   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    0.5591   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    1.6713    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    1.0470    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74611

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.65
10 -0.1
11 0.83
2 -0.57
25 0.5
7 0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 11 anion
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

> <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>
0001237300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.9685

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18408891750042008972
114248 4 15410891872880709534
13690532 89 10807938167590933654
14123238 8 11097856294075450858
14251718 22 15267338544084456204
14252887 29 12901538019326201728
14455015 7 10663820805839737084
15501527 16 18261394481315673264
17834072 33 15626216953283993376
17834076 25 18202002135948254346
18342897 14 17385441025118617548
187816 3 15769777965666092822
20300324 65 16917069949453541353
20432913 95 12035443922107221344
20645477 56 18114178653227513054
20645477 70 17632304419838946190
20767249 13 9007056855126699480
20767249 213 18259983790495782573
20828058 44 14201401585888393505
21119208 17 15554446301410039298
22485316 2 10737280255722877035
23402539 116 16845853477283870272
23402655 69 17703791396820779078
366044 4 18411418418825024714
42 15 13334734626654035726
42788 4 18408603669416120574
449060 50 18113059332989138526
49783359 22 12612751332697338768

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
12.89
1
0.78
5.51
0.09
-0.02
-5.2
0.27
0.23
-0.01
-0.76
-0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.616

> <PUBCHEM_SHAPE_VOLUME>
135

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
