NMPC 072-9-octadecanoicacid (965)
  -OEChem-10072302063D

 54 53  0     0  0  0  0  0  0999 V2000
   -6.3094   -0.9359   -1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    0.3643    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.0952   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -1.2849   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.6456   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    2.1103    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    1.9513    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285   -0.8007   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.9473    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    1.0884   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -3.5378    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.0956   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    3.1547    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    0.9035    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -2.8676    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    1.3813   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    1.8695    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    0.0679   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.6499    2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -0.1167   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.4666    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -2.9303   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -1.9056   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.4298   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.8130   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -3.2385   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.1169   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    2.5887   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    1.4923    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    2.9389    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -0.2663   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -1.6752   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    2.4681    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    3.9306    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    0.1067   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    1.5573   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -3.9271    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -4.4087    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.3483   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -0.4501    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    3.8038    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    3.6823   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    1.8860    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    0.4242    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -3.6036    2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -2.5812    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    1.9806   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    1.2772    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    0.5542   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.9241   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.8926    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.2857    3.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -0.8311    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2374   -1.0852   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  3  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
965

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
29
35
8
87
69
18
52
97
81
22
46
19
80
41
49
38
17
2
51
57
75
93
66
48
90
7
4
89
25
67
6
32
54
61
14
96
79
39
65
44
50
95
64
55
11
30
16
36
63
91
42
45
77
26
28
21
5
53
62
34
3
60
27
86
13
56
78
92
88
98
20
73
58
59
43
84
82
47
15
33
40
72
68
74
76
23
70
83
85
9
31
71
37
94
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000003C500000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0629

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18263650713446249031
11186622 123 18267020553371610313
114674 6 18412823607791679592
13402501 40 18337960090196886932
13533116 47 17846500382782532673
13617811 41 17458343053394206461
14931854 50 18338528439066469118
15110567 62 18411702071307436861
15324115 91 17385721348849076627
19026451 147 18266452118665779002
20567600 347 18114177519213767746
20645477 70 18341045306713431236
21197605 99 17984418813127919710
238 59 18337116683221392778
437795 51 18262533554330519803
444735 86 18338784655414565893
57359948 33 16227425432413496039
59755656 215 18333724711667918789

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
11.71
4.32
1.77
20.9
0.99
0.54
-0.81
-6.25
-3.83
2.22
-0.71
1.34
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.299

> <PUBCHEM_SHAPE_VOLUME>
252.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
